Entering Gaussian System, Link 0=/soft/g16.a03/g16//g16 Input=/home/mohamed/PDT/MD/easyPARM/examples/METALLONUCLEICACID/01_prep/5BNA/opt_complex.com Output=/home/mohamed/PDT/MD/easyPARM/examples/METALLONUCLEICACID/01_prep/5BNA/opt_complex.log Initial command: /soft/g16.a03/g16/l1.exe "/scr/mohamed/244392.qcexmaster.qcexval.uv.es_opt_complex/Gau-33088.inp" -scrdir="/scr/mohamed/244392.qcexmaster.qcexval.uv.es_opt_complex/" Entering Link 1 = /soft/g16.a03/g16/l1.exe PID= 33099. 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 8-Dec-2025 ****************************************** %mem=30GB %nproc=24 Will use up to 24 processors via shared memory. %chk=complex.chk ---------------------------------------------------------------------- #p B3LYP/gen pseudo=read symmetry=none opt scf=(MaxCycle=60,xqc) freq( noraman) int(ultrafinegrid) ---------------------------------------------------------------------- 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; 1/18=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; 1/18=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 Mon Dec 8 19:03:23 2025, MaxMem= 4026531840 cpu: 0.5 elap: 0.1 (Enter /soft/g16.a03/g16/l101.exe) ---------- ethyl anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 20.28287 14.56244 -0.8695 O 21.67505 14.22052 -0.32411 O 19.17097 14.04116 0.03519 O 20.02132 16.15234 -0.90587 C 20.7217 17.09828 -1.7464 H 20.44108 16.92814 -2.79066 H 21.80271 16.95897 -1.63752 C 20.32085 18.51338 -1.27494 H 20.5617 19.23668 -2.059 O 18.89973 18.58206 -1.0446 C 18.62277 18.77646 0.3213 H 18.25676 19.79095 0.51337 N 17.44935 17.88977 0.65193 C 17.40569 16.60728 1.04211 H 18.29162 15.9969 1.14492 N 16.12445 16.14689 1.22112 C 15.32604 17.18456 0.89344 C 13.87627 17.35648 0.85312 O 13.02574 16.49457 1.03031 N 13.49279 18.67546 0.53751 H 12.48239 18.8252 0.49119 C 14.35953 19.69688 0.24982 N 13.91694 20.90812 -0.02686 H 14.59291 21.64045 -0.24553 H 12.93123 21.16979 -0.05142 N 15.71653 19.51937 0.24003 C 16.12892 18.31706 0.54295 C 20.96583 18.92496 0.08569 H 21.92999 18.44538 0.25973 C 19.90091 18.48662 1.09578 H 20.04715 17.40834 1.20736 H 19.97069 18.96989 2.07244 O 21.10064 20.38123 0.16696 PT 15.75148 13.9926 1.78051 N 17.51318 13.96632 2.95512 N 13.91033 13.86293 0.80592 N 15.4088 12.01329 2.29446 H 15.28905 11.4342 1.45531 H 16.15702 11.56131 2.82711 H 14.56509 11.89913 2.86878 H 13.1947 13.46893 1.42393 H 13.53101 14.78634 0.54081 H 13.93583 13.28392 -0.04012 H 17.36018 14.42897 3.85731 H 17.82809 13.0179 3.1784 H 18.33523 14.39029 2.51921 P 22.40759 21.19785 -0.31325 O 22.27692 21.73047 -1.75213 O 23.63464 20.30753 -0.54601 O 22.52707 22.29582 0.78471 C 23.61785 23.28256 0.91772 H 23.53829 23.60717 1.95329 H 24.56636 22.7968 0.67835 H 23.39329 24.10258 0.22623 O 20.15829 14.14748 -2.37755 C 20.68024 12.89375 -2.96356 H 21.77312 12.94715 -2.9471 H 20.31168 12.04311 -2.38156 H 20.31544 12.91153 -4.00646 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 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 NAtoms= 59 NQM= 59 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= 31 16 16 16 12 1 1 12 1 16 AtmWgt= 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 NucSpn= 1 0 0 0 0 1 1 0 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= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 14 12 1 14 12 12 16 14 AtmWgt= 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 14.0030740 NucSpn= 0 1 2 0 1 2 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 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 AtZNuc= 6.0000000 1.0000000 7.0000000 6.0000000 1.0000000 7.0000000 6.0000000 6.0000000 8.0000000 7.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 14 1 1 14 12 12 1 12 AtmWgt= 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 2 1 1 2 0 0 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 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.4037610 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 7.0000000 1.0000000 1.0000000 7.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 195 14 14 14 1 1 1 AtmWgt= 1.0078250 1.0078250 15.9949146 194.9648000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 2 2 2 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 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.6095000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 8.0000000 78.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 31 16 16 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 NucSpn= 1 1 1 1 1 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 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 1.1316000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 15.0000000 8.0000000 8.0000000 8.0000000 Atom 51 52 53 54 55 56 57 58 59 IAtWgt= 12 1 1 1 16 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 0 1 1 1 AtZEff= -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 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Dec 8 19:03:24 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.1 (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) 1.5338 estimate D2E/DX2 ! ! R2 R(1,3) 1.5253 estimate D2E/DX2 ! ! R3 R(1,4) 1.6117 estimate D2E/DX2 ! ! R4 R(1,55) 1.569 estimate D2E/DX2 ! ! R5 R(4,5) 1.4463 estimate D2E/DX2 ! ! R6 R(5,6) 1.0946 estimate D2E/DX2 ! ! R7 R(5,7) 1.0954 estimate D2E/DX2 ! ! R8 R(5,8) 1.5445 estimate D2E/DX2 ! ! R9 R(8,9) 1.0936 estimate D2E/DX2 ! ! R10 R(8,10) 1.4413 estimate D2E/DX2 ! ! R11 R(8,28) 1.561 estimate D2E/DX2 ! ! R12 R(10,11) 1.4072 estimate D2E/DX2 ! ! R13 R(11,12) 1.0955 estimate D2E/DX2 ! ! R14 R(11,13) 1.5075 estimate D2E/DX2 ! ! R15 R(11,30) 1.5223 estimate D2E/DX2 ! ! R16 R(13,14) 1.3412 estimate D2E/DX2 ! ! R17 R(13,27) 1.3921 estimate D2E/DX2 ! ! R18 R(14,15) 1.0807 estimate D2E/DX2 ! ! R19 R(14,16) 1.3732 estimate D2E/DX2 ! ! R20 R(16,17) 1.3497 estimate D2E/DX2 ! ! R21 R(16,34) 2.2568 estimate D2E/DX2 ! ! R22 R(17,18) 1.4605 estimate D2E/DX2 ! ! R23 R(17,27) 1.4318 estimate D2E/DX2 ! ! R24 R(18,19) 1.2238 estimate D2E/DX2 ! ! R25 R(18,20) 1.4094 estimate D2E/DX2 ! ! R26 R(20,21) 1.0225 estimate D2E/DX2 ! ! R27 R(20,22) 1.3701 estimate D2E/DX2 ! ! R28 R(22,23) 1.3189 estimate D2E/DX2 ! ! R29 R(22,26) 1.3686 estimate D2E/DX2 ! ! R30 R(23,24) 1.0203 estimate D2E/DX2 ! ! R31 R(23,25) 1.0201 estimate D2E/DX2 ! ! R32 R(26,27) 1.3067 estimate D2E/DX2 ! ! R33 R(28,29) 1.0908 estimate D2E/DX2 ! ! R34 R(28,30) 1.5318 estimate D2E/DX2 ! ! R35 R(28,33) 1.4648 estimate D2E/DX2 ! ! R36 R(30,31) 1.0939 estimate D2E/DX2 ! ! R37 R(30,32) 1.0919 estimate D2E/DX2 ! ! R38 R(33,47) 1.6142 estimate D2E/DX2 ! ! R39 R(34,35) 2.1175 estimate D2E/DX2 ! ! R40 R(34,36) 2.0872 estimate D2E/DX2 ! ! R41 R(34,37) 2.0735 estimate D2E/DX2 ! ! R42 R(35,44) 1.0254 estimate D2E/DX2 ! ! R43 R(35,45) 1.024 estimate D2E/DX2 ! ! R44 R(35,46) 1.0225 estimate D2E/DX2 ! ! R45 R(36,41) 1.0244 estimate D2E/DX2 ! ! R46 R(36,42) 1.0329 estimate D2E/DX2 ! ! R47 R(36,43) 1.0255 estimate D2E/DX2 ! ! R48 R(37,38) 1.0266 estimate D2E/DX2 ! ! R49 R(37,39) 1.0236 estimate D2E/DX2 ! ! R50 R(37,40) 1.027 estimate D2E/DX2 ! ! R51 R(47,48) 1.5398 estimate D2E/DX2 ! ! R52 R(47,49) 1.5338 estimate D2E/DX2 ! ! R53 R(47,50) 1.5574 estimate D2E/DX2 ! ! R54 R(50,51) 1.4769 estimate D2E/DX2 ! ! R55 R(51,52) 1.0882 estimate D2E/DX2 ! ! R56 R(51,53) 1.0922 estimate D2E/DX2 ! ! R57 R(51,54) 1.0959 estimate D2E/DX2 ! ! R58 R(55,56) 1.4791 estimate D2E/DX2 ! ! R59 R(56,57) 1.0943 estimate D2E/DX2 ! ! R60 R(56,58) 1.0946 estimate D2E/DX2 ! ! R61 R(56,59) 1.105 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.9986 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.0384 estimate D2E/DX2 ! ! A3 A(2,1,55) 110.7853 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.4279 estimate D2E/DX2 ! ! A5 A(3,1,55) 114.9488 estimate D2E/DX2 ! ! A6 A(4,1,55) 103.0802 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.4312 estimate D2E/DX2 ! ! A8 A(4,5,6) 109.185 estimate D2E/DX2 ! ! A9 A(4,5,7) 109.6914 estimate D2E/DX2 ! ! A10 A(4,5,8) 107.2272 estimate D2E/DX2 ! ! A11 A(6,5,7) 109.1517 estimate D2E/DX2 ! ! A12 A(6,5,8) 111.5357 estimate D2E/DX2 ! ! A13 A(7,5,8) 110.0178 estimate D2E/DX2 ! ! A14 A(5,8,9) 109.2678 estimate D2E/DX2 ! ! A15 A(5,8,10) 110.3861 estimate D2E/DX2 ! ! A16 A(5,8,28) 113.6038 estimate D2E/DX2 ! ! A17 A(9,8,10) 107.4708 estimate D2E/DX2 ! ! A18 A(9,8,28) 111.0722 estimate D2E/DX2 ! ! A19 A(10,8,28) 104.8051 estimate D2E/DX2 ! ! A20 A(8,10,11) 110.8405 estimate D2E/DX2 ! ! A21 A(10,11,12) 111.3387 estimate D2E/DX2 ! ! A22 A(10,11,13) 106.5492 estimate D2E/DX2 ! ! A23 A(10,11,30) 107.5945 estimate D2E/DX2 ! ! A24 A(12,11,13) 104.2518 estimate D2E/DX2 ! ! A25 A(12,11,30) 111.5701 estimate D2E/DX2 ! ! A26 A(13,11,30) 115.4662 estimate D2E/DX2 ! ! A27 A(11,13,14) 130.6603 estimate D2E/DX2 ! ! A28 A(11,13,27) 122.7255 estimate D2E/DX2 ! ! A29 A(14,13,27) 106.5823 estimate D2E/DX2 ! ! A30 A(13,14,15) 122.7539 estimate D2E/DX2 ! ! A31 A(13,14,16) 112.8853 estimate D2E/DX2 ! ! A32 A(15,14,16) 124.2707 estimate D2E/DX2 ! ! A33 A(14,16,17) 105.2207 estimate D2E/DX2 ! ! A34 A(14,16,34) 120.4357 estimate D2E/DX2 ! ! A35 A(17,16,34) 134.1339 estimate D2E/DX2 ! ! A36 A(16,17,18) 133.1908 estimate D2E/DX2 ! ! A37 A(16,17,27) 109.6234 estimate D2E/DX2 ! ! A38 A(18,17,27) 117.179 estimate D2E/DX2 ! ! A39 A(17,18,19) 127.0844 estimate D2E/DX2 ! ! A40 A(17,18,20) 112.7332 estimate D2E/DX2 ! ! A41 A(19,18,20) 120.161 estimate D2E/DX2 ! ! A42 A(18,20,21) 114.5867 estimate D2E/DX2 ! ! A43 A(18,20,22) 124.9285 estimate D2E/DX2 ! ! A44 A(21,20,22) 120.4266 estimate D2E/DX2 ! ! A45 A(20,22,23) 121.09 estimate D2E/DX2 ! ! A46 A(20,22,26) 122.1437 estimate D2E/DX2 ! ! A47 A(23,22,26) 116.7656 estimate D2E/DX2 ! ! A48 A(22,23,24) 118.8024 estimate D2E/DX2 ! ! A49 A(22,23,25) 124.3925 estimate D2E/DX2 ! ! A50 A(24,23,25) 116.7996 estimate D2E/DX2 ! ! A51 A(22,26,27) 115.507 estimate D2E/DX2 ! ! A52 A(13,27,17) 105.6604 estimate D2E/DX2 ! ! A53 A(13,27,26) 126.8649 estimate D2E/DX2 ! ! A54 A(17,27,26) 127.4138 estimate D2E/DX2 ! ! A55 A(8,28,29) 112.8521 estimate D2E/DX2 ! ! A56 A(8,28,30) 102.2439 estimate D2E/DX2 ! ! A57 A(8,28,33) 110.3972 estimate D2E/DX2 ! ! A58 A(29,28,30) 112.5483 estimate D2E/DX2 ! ! A59 A(29,28,33) 110.2977 estimate D2E/DX2 ! ! A60 A(30,28,33) 108.1736 estimate D2E/DX2 ! ! A61 A(11,30,28) 101.1706 estimate D2E/DX2 ! ! A62 A(11,30,31) 110.5988 estimate D2E/DX2 ! ! A63 A(11,30,32) 115.1157 estimate D2E/DX2 ! ! A64 A(28,30,31) 104.8563 estimate D2E/DX2 ! ! A65 A(28,30,32) 114.7539 estimate D2E/DX2 ! ! A66 A(31,30,32) 109.6641 estimate D2E/DX2 ! ! A67 A(28,33,47) 124.1243 estimate D2E/DX2 ! ! A68 A(16,34,35) 90.6787 estimate D2E/DX2 ! ! A69 A(16,34,36) 95.126 estimate D2E/DX2 ! ! A70 A(35,34,37) 89.3213 estimate D2E/DX2 ! ! A71 A(36,34,37) 84.874 estimate D2E/DX2 ! ! A72 A(34,35,44) 110.9977 estimate D2E/DX2 ! ! A73 A(34,35,45) 112.8491 estimate D2E/DX2 ! ! A74 A(34,35,46) 115.292 estimate D2E/DX2 ! ! A75 A(44,35,45) 105.7794 estimate D2E/DX2 ! ! A76 A(44,35,46) 107.937 estimate D2E/DX2 ! ! A77 A(45,35,46) 103.2825 estimate D2E/DX2 ! ! A78 A(34,36,41) 111.0046 estimate D2E/DX2 ! ! A79 A(34,36,42) 112.846 estimate D2E/DX2 ! ! A80 A(34,36,43) 113.4751 estimate D2E/DX2 ! ! A81 A(41,36,42) 104.0142 estimate D2E/DX2 ! ! A82 A(41,36,43) 107.3333 estimate D2E/DX2 ! ! A83 A(42,36,43) 107.5866 estimate D2E/DX2 ! ! A84 A(34,37,38) 110.8022 estimate D2E/DX2 ! ! A85 A(34,37,39) 115.4465 estimate D2E/DX2 ! ! A86 A(34,37,40) 112.3646 estimate D2E/DX2 ! ! A87 A(38,37,39) 105.1623 estimate D2E/DX2 ! ! A88 A(38,37,40) 107.3724 estimate D2E/DX2 ! ! A89 A(39,37,40) 105.0947 estimate D2E/DX2 ! ! A90 A(33,47,48) 112.5984 estimate D2E/DX2 ! ! A91 A(33,47,49) 113.5296 estimate D2E/DX2 ! ! A92 A(33,47,50) 102.0668 estimate D2E/DX2 ! ! A93 A(48,47,49) 97.2887 estimate D2E/DX2 ! ! A94 A(48,47,50) 114.9257 estimate D2E/DX2 ! ! A95 A(49,47,50) 117.0558 estimate D2E/DX2 ! ! A96 A(47,50,51) 126.2424 estimate D2E/DX2 ! ! A97 A(50,51,52) 103.3566 estimate D2E/DX2 ! ! A98 A(50,51,53) 108.9362 estimate D2E/DX2 ! ! A99 A(50,51,54) 106.9635 estimate D2E/DX2 ! ! A100 A(52,51,53) 113.8745 estimate D2E/DX2 ! ! A101 A(52,51,54) 111.2407 estimate D2E/DX2 ! ! A102 A(53,51,54) 111.8666 estimate D2E/DX2 ! ! A103 A(1,55,56) 125.2362 estimate D2E/DX2 ! ! A104 A(55,56,57) 107.7642 estimate D2E/DX2 ! ! A105 A(55,56,58) 109.2229 estimate D2E/DX2 ! ! A106 A(55,56,59) 104.1106 estimate D2E/DX2 ! ! A107 A(57,56,58) 111.481 estimate D2E/DX2 ! ! A108 A(57,56,59) 110.0668 estimate D2E/DX2 ! ! A109 A(58,56,59) 113.7761 estimate D2E/DX2 ! ! A110 L(16,34,37,36,-1) 180.0 estimate D2E/DX2 ! ! A111 L(35,34,36,37,-1) 174.1953 estimate D2E/DX2 ! ! A112 L(16,34,37,36,-2) 180.0 estimate D2E/DX2 ! ! A113 L(35,34,36,37,-2) 175.7336 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 66.2134 estimate D2E/DX2 ! ! D2 D(3,1,4,5) -172.9816 estimate D2E/DX2 ! ! D3 D(55,1,4,5) -52.9362 estimate D2E/DX2 ! ! D4 D(2,1,55,56) 41.3638 estimate D2E/DX2 ! ! D5 D(3,1,55,56) -86.8414 estimate D2E/DX2 ! ! D6 D(4,1,55,56) 161.3791 estimate D2E/DX2 ! ! D7 D(1,4,5,6) 68.6069 estimate D2E/DX2 ! ! D8 D(1,4,5,7) -50.9613 estimate D2E/DX2 ! ! D9 D(1,4,5,8) -170.4084 estimate D2E/DX2 ! ! D10 D(4,5,8,9) -162.1371 estimate D2E/DX2 ! ! D11 D(4,5,8,10) -44.1554 estimate D2E/DX2 ! ! D12 D(4,5,8,28) 73.224 estimate D2E/DX2 ! ! D13 D(6,5,8,9) -42.6492 estimate D2E/DX2 ! ! D14 D(6,5,8,10) 75.3325 estimate D2E/DX2 ! ! D15 D(6,5,8,28) -167.288 estimate D2E/DX2 ! ! D16 D(7,5,8,9) 78.6255 estimate D2E/DX2 ! ! D17 D(7,5,8,10) -163.3928 estimate D2E/DX2 ! ! D18 D(7,5,8,28) -46.0134 estimate D2E/DX2 ! ! D19 D(5,8,10,11) 113.5499 estimate D2E/DX2 ! ! D20 D(9,8,10,11) -127.3707 estimate D2E/DX2 ! ! D21 D(28,8,10,11) -9.1374 estimate D2E/DX2 ! ! D22 D(5,8,28,29) 28.9335 estimate D2E/DX2 ! ! D23 D(5,8,28,30) -92.2154 estimate D2E/DX2 ! ! D24 D(5,8,28,33) 152.8742 estimate D2E/DX2 ! ! D25 D(9,8,28,29) -94.7281 estimate D2E/DX2 ! ! D26 D(9,8,28,30) 144.1229 estimate D2E/DX2 ! ! D27 D(9,8,28,33) 29.2125 estimate D2E/DX2 ! ! D28 D(10,8,28,29) 149.5106 estimate D2E/DX2 ! ! D29 D(10,8,28,30) 28.3616 estimate D2E/DX2 ! ! D30 D(10,8,28,33) -86.5488 estimate D2E/DX2 ! ! D31 D(8,10,11,12) 108.2166 estimate D2E/DX2 ! ! D32 D(8,10,11,13) -138.7163 estimate D2E/DX2 ! ! D33 D(8,10,11,30) -14.3277 estimate D2E/DX2 ! ! D34 D(10,11,13,14) 87.7215 estimate D2E/DX2 ! ! D35 D(10,11,13,27) -89.9366 estimate D2E/DX2 ! ! D36 D(12,11,13,14) -154.43 estimate D2E/DX2 ! ! D37 D(12,11,13,27) 27.9119 estimate D2E/DX2 ! ! D38 D(30,11,13,14) -31.6712 estimate D2E/DX2 ! ! D39 D(30,11,13,27) 150.6707 estimate D2E/DX2 ! ! D40 D(10,11,30,28) 31.6687 estimate D2E/DX2 ! ! D41 D(10,11,30,31) -79.0277 estimate D2E/DX2 ! ! D42 D(10,11,30,32) 155.9977 estimate D2E/DX2 ! ! D43 D(12,11,30,28) -90.7326 estimate D2E/DX2 ! ! D44 D(12,11,30,31) 158.571 estimate D2E/DX2 ! ! D45 D(12,11,30,32) 33.5963 estimate D2E/DX2 ! ! D46 D(13,11,30,28) 150.4849 estimate D2E/DX2 ! ! D47 D(13,11,30,31) 39.7885 estimate D2E/DX2 ! ! D48 D(13,11,30,32) -85.1862 estimate D2E/DX2 ! ! D49 D(11,13,14,15) -2.0865 estimate D2E/DX2 ! ! D50 D(11,13,14,16) -178.7687 estimate D2E/DX2 ! ! D51 D(27,13,14,15) 175.858 estimate D2E/DX2 ! ! D52 D(27,13,14,16) -0.8243 estimate D2E/DX2 ! ! D53 D(11,13,27,17) 177.9046 estimate D2E/DX2 ! ! D54 D(11,13,27,26) -4.777 estimate D2E/DX2 ! ! D55 D(14,13,27,17) -0.242 estimate D2E/DX2 ! ! D56 D(14,13,27,26) 177.0764 estimate D2E/DX2 ! ! D57 D(13,14,16,17) 1.5842 estimate D2E/DX2 ! ! D58 D(13,14,16,34) 177.0342 estimate D2E/DX2 ! ! D59 D(15,14,16,17) -175.0393 estimate D2E/DX2 ! ! D60 D(15,14,16,34) 0.4107 estimate D2E/DX2 ! ! D61 D(14,16,17,18) 179.3301 estimate D2E/DX2 ! ! D62 D(14,16,17,27) -1.6757 estimate D2E/DX2 ! ! D63 D(34,16,17,18) 4.7986 estimate D2E/DX2 ! ! D64 D(34,16,17,27) -176.2072 estimate D2E/DX2 ! ! D65 D(14,16,34,35) 35.0504 estimate D2E/DX2 ! ! D66 D(14,16,34,36) -149.2159 estimate D2E/DX2 ! ! D67 D(17,16,34,35) -151.072 estimate D2E/DX2 ! ! D68 D(17,16,34,36) 24.6616 estimate D2E/DX2 ! ! D69 D(14,16,37,38) -90.8181 estimate D2E/DX2 ! ! D70 D(14,16,37,39) 28.5637 estimate D2E/DX2 ! ! D71 D(14,16,37,40) 149.0697 estimate D2E/DX2 ! ! D72 D(17,16,37,38) 83.0595 estimate D2E/DX2 ! ! D73 D(17,16,37,39) -157.5588 estimate D2E/DX2 ! ! D74 D(17,16,37,40) -37.0527 estimate D2E/DX2 ! ! D75 D(16,17,18,19) -6.2116 estimate D2E/DX2 ! ! D76 D(16,17,18,20) 175.484 estimate D2E/DX2 ! ! D77 D(27,17,18,19) 174.8534 estimate D2E/DX2 ! ! D78 D(27,17,18,20) -3.451 estimate D2E/DX2 ! ! D79 D(16,17,27,13) 1.2312 estimate D2E/DX2 ! ! D80 D(16,17,27,26) -176.0677 estimate D2E/DX2 ! ! D81 D(18,17,27,13) -179.5932 estimate D2E/DX2 ! ! D82 D(18,17,27,26) 3.1079 estimate D2E/DX2 ! ! D83 D(17,18,20,21) 179.3375 estimate D2E/DX2 ! ! D84 D(17,18,20,22) 2.1133 estimate D2E/DX2 ! ! D85 D(19,18,20,21) 0.9019 estimate D2E/DX2 ! ! D86 D(19,18,20,22) -176.3222 estimate D2E/DX2 ! ! D87 D(18,20,22,23) -179.5186 estimate D2E/DX2 ! ! D88 D(18,20,22,26) 0.1783 estimate D2E/DX2 ! ! D89 D(21,20,22,23) 3.4089 estimate D2E/DX2 ! ! D90 D(21,20,22,26) -176.8942 estimate D2E/DX2 ! ! D91 D(20,22,23,24) -179.3773 estimate D2E/DX2 ! ! D92 D(20,22,23,25) -0.2519 estimate D2E/DX2 ! ! D93 D(26,22,23,24) 0.9102 estimate D2E/DX2 ! ! D94 D(26,22,23,25) -179.9645 estimate D2E/DX2 ! ! D95 D(20,22,26,27) -0.994 estimate D2E/DX2 ! ! D96 D(23,22,26,27) 178.7153 estimate D2E/DX2 ! ! D97 D(22,26,27,13) -177.481 estimate D2E/DX2 ! ! D98 D(22,26,27,17) -0.7324 estimate D2E/DX2 ! ! D99 D(8,28,30,11) -35.426 estimate D2E/DX2 ! ! D100 D(8,28,30,31) 79.6235 estimate D2E/DX2 ! ! D101 D(8,28,30,32) -160.0001 estimate D2E/DX2 ! ! D102 D(29,28,30,11) -156.7843 estimate D2E/DX2 ! ! D103 D(29,28,30,31) -41.7348 estimate D2E/DX2 ! ! D104 D(29,28,30,32) 78.6416 estimate D2E/DX2 ! ! D105 D(33,28,30,11) 81.0999 estimate D2E/DX2 ! ! D106 D(33,28,30,31) -163.8506 estimate D2E/DX2 ! ! D107 D(33,28,30,32) -43.4742 estimate D2E/DX2 ! ! D108 D(8,28,33,47) -90.9672 estimate D2E/DX2 ! ! D109 D(29,28,33,47) 34.4338 estimate D2E/DX2 ! ! D110 D(30,28,33,47) 157.9199 estimate D2E/DX2 ! ! D111 D(28,33,47,48) 95.1544 estimate D2E/DX2 ! ! D112 D(28,33,47,49) -14.1822 estimate D2E/DX2 ! ! D113 D(28,33,47,50) -141.0807 estimate D2E/DX2 ! ! D114 D(16,34,35,44) 78.1187 estimate D2E/DX2 ! ! D115 D(16,34,35,45) -163.339 estimate D2E/DX2 ! ! D116 D(16,34,35,46) -44.989 estimate D2E/DX2 ! ! D117 D(37,34,35,44) -101.8813 estimate D2E/DX2 ! ! D118 D(37,34,35,45) 16.661 estimate D2E/DX2 ! ! D119 D(37,34,35,46) 135.011 estimate D2E/DX2 ! ! D120 D(44,35,36,41) -51.3409 estimate D2E/DX2 ! ! D121 D(44,35,36,42) 64.0073 estimate D2E/DX2 ! ! D122 D(44,35,36,43) -170.4809 estimate D2E/DX2 ! ! D123 D(45,35,36,41) 64.8762 estimate D2E/DX2 ! ! D124 D(45,35,36,42) -179.7756 estimate D2E/DX2 ! ! D125 D(45,35,36,43) -54.2637 estimate D2E/DX2 ! ! D126 D(46,35,36,41) -175.9266 estimate D2E/DX2 ! ! D127 D(46,35,36,42) -60.5783 estimate D2E/DX2 ! ! D128 D(46,35,36,43) 64.9335 estimate D2E/DX2 ! ! D129 D(16,34,36,41) -130.1991 estimate D2E/DX2 ! ! D130 D(16,34,36,42) -13.888 estimate D2E/DX2 ! ! D131 D(16,34,36,43) 108.8245 estimate D2E/DX2 ! ! D132 D(37,34,36,41) 49.8009 estimate D2E/DX2 ! ! D133 D(37,34,36,42) 166.112 estimate D2E/DX2 ! ! D134 D(37,34,36,43) -71.1755 estimate D2E/DX2 ! ! D135 D(35,34,37,38) -125.8685 estimate D2E/DX2 ! ! D136 D(35,34,37,39) -6.4868 estimate D2E/DX2 ! ! D137 D(35,34,37,40) 114.0193 estimate D2E/DX2 ! ! D138 D(36,34,37,38) 58.3978 estimate D2E/DX2 ! ! D139 D(36,34,37,39) 177.7796 estimate D2E/DX2 ! ! D140 D(36,34,37,40) -61.7143 estimate D2E/DX2 ! ! D141 D(33,47,50,51) 174.936 estimate D2E/DX2 ! ! D142 D(48,47,50,51) -62.8786 estimate D2E/DX2 ! ! D143 D(49,47,50,51) 50.3533 estimate D2E/DX2 ! ! D144 D(47,50,51,52) -160.3641 estimate D2E/DX2 ! ! D145 D(47,50,51,53) -38.9481 estimate D2E/DX2 ! ! D146 D(47,50,51,54) 82.1376 estimate D2E/DX2 ! ! D147 D(1,55,56,57) -68.6893 estimate D2E/DX2 ! ! D148 D(1,55,56,58) 52.5721 estimate D2E/DX2 ! ! D149 D(1,55,56,59) 174.4361 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= 333 maximum allowed number of steps= 354. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:03:24 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.282867 14.562436 -0.869498 2 8 0 21.675051 14.220523 -0.324112 3 8 0 19.170968 14.041161 0.035190 4 8 0 20.021323 16.152339 -0.905866 5 6 0 20.721702 17.098278 -1.746401 6 1 0 20.441080 16.928143 -2.790655 7 1 0 21.802708 16.958973 -1.637518 8 6 0 20.320850 18.513377 -1.274943 9 1 0 20.561702 19.236683 -2.058999 10 8 0 18.899732 18.582057 -1.044604 11 6 0 18.622774 18.776456 0.321299 12 1 0 18.256759 19.790954 0.513368 13 7 0 17.449350 17.889772 0.651928 14 6 0 17.405691 16.607284 1.042106 15 1 0 18.291623 15.996898 1.144915 16 7 0 16.124450 16.146892 1.221118 17 6 0 15.326039 17.184559 0.893440 18 6 0 13.876275 17.356479 0.853121 19 8 0 13.025740 16.494566 1.030305 20 7 0 13.492790 18.675465 0.537506 21 1 0 12.482389 18.825202 0.491187 22 6 0 14.359532 19.696876 0.249820 23 7 0 13.916941 20.908116 -0.026861 24 1 0 14.592911 21.640452 -0.245531 25 1 0 12.931234 21.169790 -0.051422 26 7 0 15.716528 19.519366 0.240030 27 6 0 16.128923 18.317065 0.542946 28 6 0 20.965827 18.924957 0.085691 29 1 0 21.929986 18.445379 0.259727 30 6 0 19.900907 18.486621 1.095783 31 1 0 20.047150 17.408341 1.207359 32 1 0 19.970695 18.969890 2.072442 33 8 0 21.100643 20.381232 0.166958 34 78 0 15.751479 13.992596 1.780506 35 7 0 17.513180 13.966322 2.955120 36 7 0 13.910325 13.862934 0.805920 37 7 0 15.408804 12.013288 2.294457 38 1 0 15.289046 11.434203 1.455306 39 1 0 16.157024 11.561313 2.827114 40 1 0 14.565090 11.899127 2.868779 41 1 0 13.194697 13.468933 1.423928 42 1 0 13.531009 14.786344 0.540807 43 1 0 13.935825 13.283918 -0.040116 44 1 0 17.360183 14.428968 3.857313 45 1 0 17.828091 13.017901 3.178402 46 1 0 18.335230 14.390289 2.519215 47 15 0 22.407589 21.197853 -0.313254 48 8 0 22.276921 21.730471 -1.752132 49 8 0 23.634638 20.307530 -0.546006 50 8 0 22.527070 22.295822 0.784713 51 6 0 23.617852 23.282558 0.917719 52 1 0 23.538290 23.607165 1.953287 53 1 0 24.566357 22.796800 0.678350 54 1 0 23.393292 24.102575 0.226226 55 8 0 20.158291 14.147484 -2.377546 56 6 0 20.680239 12.893750 -2.963561 57 1 0 21.773118 12.947150 -2.947096 58 1 0 20.311675 12.043106 -2.381561 59 1 0 20.315441 12.911533 -4.006464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1208688 0.0483216 0.0384279 Leave Link 202 at Mon Dec 8 19:03:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 5 8 11 14 17 18 22 27 28 30 Centers: 51 56 13 16 20 23 26 35 36 37 Centers: 6 7 9 12 15 21 24 25 29 31 Centers: 32 38 39 40 41 42 43 44 45 46 Centers: 52 53 54 57 58 59 1 47 2 3 Centers: 4 10 19 33 48 49 50 55 6-31G* **** Centers: 34 SDD **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 15 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 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 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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 1 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 78 18 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 13.4286510 579.22386100 0.00000000 2 6.7143260 29.66949100 0.00000000 P - H 2 10.3659440 280.86077400 0.00000000 2 5.1829720 26.74538200 0.00000000 D - H 2 7.6004790 120.39644400 0.00000000 2 3.8002400 15.81092100 0.00000000 F - H 2 3.3095690 24.31437600 0.00000000 G - H 2 5.2772890 -24.21867500 0.00000000 35 7 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 7 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 15 No pseudopotential on this center. 48 8 No pseudopotential on this center. 49 8 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 8 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4518.1354947878 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Mon Dec 8 19:03:24 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= 19306 NPrTT= 120500 LenC2= 14546 LenP2D= 47890. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.78D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 561 561 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:03:24 2025, MaxMem= 4026531840 cpu: 9.6 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:03:24 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31243281820 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Dec 8 19:03:26 2025, MaxMem= 4026531840 cpu: 27.2 elap: 1.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2463.74593281670 DIIS: error= 5.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2463.74593281670 IErMin= 1 ErrMin= 5.29D-02 ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 1.91D+00 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.664 Goal= None Shift= 0.000 GapD= 0.664 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.51D-02 MaxDP=2.44D+00 OVMax= 9.79D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.57D-03 CP: 9.85D-01 E= -2452.48931449268 Delta-E= 11.256618324017 Rises=F Damp=T DIIS: error= 3.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2463.74593281670 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 1.91D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.876D+00 0.124D+00 Coeff: 0.876D+00 0.124D+00 Gap= -0.079 Goal= None Shift= 0.000 RMSDP=7.56D-03 MaxDP=8.95D-01 DE= 1.13D+01 OVMax= 9.98D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 4.97D-03 CP: 9.91D-01 2.47D-01 E= -2461.67149456696 Delta-E= -9.182180074281 Rises=F Damp=F DIIS: error= 6.19D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2463.74593281670 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 6.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D+00 BMatP= 1.91D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.656D+00 0.000D+00 0.344D+00 Coeff: 0.656D+00 0.000D+00 0.344D+00 Gap= -0.171 Goal= None Shift= 0.000 RMSDP=6.95D-03 MaxDP=8.99D-01 DE=-9.18D+00 OVMax= 9.98D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.12D-03 CP: 9.77D-01 4.16D-01 3.91D-01 E= -2450.33863036210 Delta-E= 11.332864204863 Rises=F Damp=F DIIS: error= 1.25D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -2463.74593281670 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 1.25D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D+00 BMatP= 1.91D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.643D+00 0.000D+00 0.299D+00 0.578D-01 Coeff: 0.643D+00 0.000D+00 0.299D+00 0.578D-01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=6.83D-03 MaxDP=9.13D-01 DE= 1.13D+01 OVMax= 9.98D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-03 CP: 9.93D-01 7.61D-02 3.84D-01 2.20D-03 E= -2465.13311812666 Delta-E= -14.794487764563 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.13311812666 IErMin= 5 ErrMin= 1.18D-02 ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.91D+00 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: 0.266D+00 0.984D-01 0.103D+00-0.842D-02 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.127D-01 0.987D+00 Coeff: 0.234D+00 0.868D-01 0.908D-01-0.593D-02 0.594D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=6.42D-02 DE=-1.48D+01 OVMax= 9.23D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 7.95D-04 CP: 9.95D-01 6.23D-02 2.91D-01 -5.67D-03 6.76D-01 E= -2465.19878364694 Delta-E= -0.065665520275 Rises=F Damp=F DIIS: error= 2.03D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.19878364694 IErMin= 5 ErrMin= 1.18D-02 ErrMax= 2.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.85D-01 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.620D-01 0.894D-01 0.194D-01-0.454D-02 0.384D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.250D-01 0.306D+00 0.669D+00 Coeff: 0.547D-01 0.788D-01 0.171D-01-0.104D-02 0.375D+00 0.475D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.59D-04 MaxDP=4.62D-02 DE=-6.57D-02 OVMax= 6.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-04 CP: 9.95D-01 6.58D-02 3.17D-01 -2.59D-03 7.67D-01 CP: 6.70D-01 E= -2465.27672491662 Delta-E= -0.077941269681 Rises=F Damp=F DIIS: error= 7.80D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.27672491662 IErMin= 7 ErrMin= 7.80D-03 ErrMax= 7.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 1.18D-01 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.80D-02 Coeff-Com: -0.234D-01 0.588D-01-0.475D-02 0.930D-02 0.141D+00 0.207D+00 Coeff-Com: 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.237D-01 0.000D+00 0.000D+00 Coeff-En: 0.976D+00 Coeff: -0.216D-01 0.542D-01-0.438D-02 0.104D-01 0.130D+00 0.191D+00 Coeff: 0.640D+00 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=1.14D-02 DE=-7.79D-02 OVMax= 2.18D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-04 CP: 9.94D-01 6.76D-02 3.22D-01 -2.81D-03 7.84D-01 CP: 7.90D-01 8.11D-01 E= -2465.28581123593 Delta-E= -0.009086319310 Rises=F Damp=F DIIS: error= 5.20D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 5.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-02 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 EnCoef did 8 forward-backward iterations Coeff-Com: -0.329D-01 0.356D-01-0.682D-02 0.145D-01-0.219D-01-0.150D+00 Coeff-Com: 0.275D+00 0.887D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.191D-01 0.000D+00 0.000D+00 Coeff-En: 0.282D-01 0.953D+00 Coeff: -0.312D-01 0.338D-01-0.647D-02 0.147D-01-0.208D-01-0.142D+00 Coeff: 0.262D+00 0.890D+00 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=3.30D-03 MaxDP=3.96D-01 DE=-9.09D-03 OVMax= 1.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-03 CP: 9.89D-01 1.44D-01 5.26D-01 1.89D-01 -1.39D-01 CP: 5.13D-01 9.67D-01 1.60D+00 E= -2464.35319485045 Delta-E= 0.932616385477 Rises=F Damp=F DIIS: error= 2.88D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 2.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 1.71D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 34 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: 0.164D+00 0.682D+00 0.154D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.164D+00 0.682D+00 0.154D+00 Gap= -0.000 Goal= None Shift= 0.000 RMSDP=3.50D-03 MaxDP=4.07D-01 DE= 9.33D-01 OVMax= 7.54D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 2.84D-03 CP: 9.90D-01 1.84D-01 3.28D-01 2.94D-01 6.10D-01 CP: 6.26D-01 1.51D+00 1.15D+00 5.48D-01 E= -2464.62516248819 Delta-E= -0.271967637738 Rises=F Damp=F DIIS: error= 2.98D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 2.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-01 BMatP= 1.71D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 24 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: 0.190D+00 0.639D+00 0.993D-01 0.716D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.190D+00 0.639D+00 0.993D-01 0.716D-01 Gap= -0.004 Goal= None Shift= 0.000 RMSDP=2.63D-03 MaxDP=2.90D-01 DE=-2.72D-01 OVMax= 5.69D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 6.09D-04 CP: 9.89D-01 1.54D-01 4.89D-01 2.11D-01 4.36D-02 CP: 4.73D-01 1.41D+00 1.76D+00 1.01D+00 3.41D-01 E= -2464.53201236613 Delta-E= 0.093150122058 Rises=F Damp=F DIIS: error= 2.77D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-01 BMatP= 1.71D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 61 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: 0.155D+00 0.672D+00 0.157D-03 0.700D-02 0.166D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.155D+00 0.672D+00 0.157D-03 0.700D-02 0.166D+00 Gap= -0.003 Goal= None Shift= 0.000 RMSDP=3.34D-03 MaxDP=3.87D-01 DE= 9.32D-02 OVMax= 9.78D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 3.13D-04 CP: 9.94D-01 7.04D-02 3.34D-01 2.17D-03 8.31D-01 CP: 6.42D-01 1.32D+00 1.24D+00 1.85D-02 8.27D-03 CP: 2.66D-01 E= -2465.28493898164 Delta-E= -0.752926615507 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 1.71D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.222D-01 0.140D-01-0.860D-02-0.360D-02-0.705D-02-0.640D-01 Coeff-Com: 0.166D+00 0.621D+00 0.618D-01 0.623D-01 0.162D-01 0.164D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.773D-02 0.464D+00 0.992D-04 0.771D-03 0.167D+00 0.360D+00 Coeff: -0.210D-01 0.133D-01-0.815D-02-0.341D-02-0.668D-02-0.607D-01 Coeff: 0.157D+00 0.613D+00 0.586D-01 0.591D-01 0.240D-01 0.174D+00 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=2.92D-03 MaxDP=3.21D-01 DE=-7.53D-01 OVMax= 8.85D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 5.39D-04 CP: 9.90D-01 1.36D-01 4.86D-01 1.68D-01 3.79D-02 CP: 5.55D-01 1.08D+00 1.83D+00 8.82D-01 1.10D-01 CP: 1.10D+00 1.73D+00 E= -2464.70866411097 Delta-E= 0.576274870663 Rises=F Damp=F DIIS: error= 3.28D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 3.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-01 BMatP= 1.71D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 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: 0.750D-02 0.355D+00 0.962D-04 0.747D-03 0.538D-01 0.456D+00 Coeff-En: 0.127D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.750D-02 0.355D+00 0.962D-04 0.747D-03 0.538D-01 0.456D+00 Coeff: 0.127D+00 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=1.53D-01 DE= 5.76D-01 OVMax= 3.72D-01 Cycle 14 Pass 1 IDiag 1: RMSU= 2.81D-04 CP: 9.91D-01 1.17D-01 4.05D-01 1.22D-01 3.92D-01 CP: 6.24D-01 1.07D+00 1.79D+00 5.70D-01 2.28D-01 CP: 1.62D+00 2.77D+00 1.20D+00 E= -2465.15555593446 Delta-E= -0.446891823483 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 8 EnMin= -2465.28581123593 IErMin= 8 ErrMin= 5.20D-03 ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.71D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 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: 0.000D+00 0.272D+00 0.235D-02 0.000D+00 0.000D+00 0.420D+00 Coeff-En: 0.000D+00 0.306D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.272D+00 0.235D-02 0.000D+00 0.000D+00 0.420D+00 Coeff: 0.000D+00 0.306D+00 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=1.92D-01 DE=-4.47D-01 OVMax= 4.55D-01 Cycle 15 Pass 1 IDiag 1: RMSU= 4.58D-05 CP: 9.93D-01 8.02D-02 3.52D-01 2.58D-02 6.95D-01 CP: 7.11D-01 1.13D+00 1.35D+00 1.45D-01 2.88D-02 CP: 8.71D-01 2.12D+00 9.39D-01 1.41D-01 E= -2465.32311646227 Delta-E= -0.167560527816 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.32311646227 IErMin=15 ErrMin= 2.21D-03 ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.71D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.171D-02-0.687D-03 0.497D-04-0.116D-02-0.429D-02-0.220D-01 Coeff-Com: -0.626D-01 0.381D-01 0.635D-01 0.379D-01-0.726D-01 0.161D+00 Coeff-Com: -0.608D-01 0.183D+00 0.739D+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 0.848D-01 0.915D+00 Coeff: 0.167D-02-0.672D-03 0.486D-04-0.113D-02-0.420D-02-0.215D-01 Coeff: -0.612D-01 0.372D-01 0.621D-01 0.371D-01-0.710D-01 0.157D+00 Coeff: -0.594D-01 0.181D+00 0.743D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=5.09D-02 DE=-1.68D-01 OVMax= 1.58D-01 Cycle 16 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 9.93D-01 9.00D-02 3.70D-01 5.29D-02 6.06D-01 CP: 6.66D-01 1.13D+00 1.52D+00 2.72D-01 7.78D-02 CP: 1.20D+00 2.68D+00 1.14D+00 4.81D-01 2.91D-01 E= -2465.31695026858 Delta-E= 0.006166193693 Rises=F Damp=F DIIS: error= 4.37D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2465.32311646227 IErMin=15 ErrMin= 2.21D-03 ErrMax= 4.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.229D-02-0.600D-04-0.102D-02-0.144D-03 0.327D-02-0.521D-02 Coeff-Com: -0.525D-01 0.787D-01 0.289D-01 0.119D-01-0.102D-01 0.114D+00 Coeff-Com: -0.536D-01 0.290D-02 0.344D+00 0.537D+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 0.674D+00 0.326D+00 Coeff: 0.224D-02-0.587D-04-0.100D-02-0.141D-03 0.320D-02-0.510D-02 Coeff: -0.513D-01 0.770D-01 0.283D-01 0.117D-01-0.996D-02 0.111D+00 Coeff: -0.524D-01 0.284D-02 0.351D+00 0.532D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=3.95D-02 DE= 6.17D-03 OVMax= 9.97D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 9.92D-01 9.81D-02 3.82D-01 7.31D-02 5.39D-01 CP: 6.49D-01 1.12D+00 1.61D+00 3.64D-01 1.17D-01 CP: 1.38D+00 2.86D+00 1.22D+00 6.51D-01 2.93D-01 CP: 5.68D-01 E= -2465.28969868869 Delta-E= 0.027251579886 Rises=F Damp=F DIIS: error= 9.32D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -2465.32311646227 IErMin=15 ErrMin= 2.21D-03 ErrMax= 9.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.244D-02-0.120D-03-0.113D-02-0.370D-04 0.282D-02-0.473D-02 Coeff-Com: -0.475D-01 0.119D+00 0.319D-01 0.965D-02 0.486D-02 0.115D+00 Coeff-Com: -0.712D-01-0.908D-01 0.268D+00 0.332D+00 0.329D+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 0.821D+00 0.000D+00 0.179D+00 Coeff: 0.244D-02-0.120D-03-0.113D-02-0.370D-04 0.282D-02-0.473D-02 Coeff: -0.475D-01 0.119D+00 0.319D-01 0.965D-02 0.486D-02 0.115D+00 Coeff: -0.712D-01-0.908D-01 0.268D+00 0.332D+00 0.329D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=3.04D-03 DE= 2.73D-02 OVMax= 8.76D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 4.27D-06 CP: 9.92D-01 9.88D-02 3.84D-01 7.47D-02 5.32D-01 CP: 6.48D-01 1.13D+00 1.61D+00 3.72D-01 1.18D-01 CP: 1.39D+00 2.86D+00 1.23D+00 6.46D-01 3.13D-01 CP: 6.09D-01 8.66D-01 E= -2465.28601825799 Delta-E= 0.003680430707 Rises=F Damp=F DIIS: error= 9.89D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -2465.32311646227 IErMin=15 ErrMin= 2.21D-03 ErrMax= 9.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.244D-02-0.120D-03-0.114D-02-0.367D-04 0.281D-02-0.475D-02 Coeff-Com: -0.475D-01 0.120D+00 0.322D-01 0.964D-02 0.500D-02 0.115D+00 Coeff-Com: -0.717D-01-0.927D-01 0.267D+00 0.328D+00 0.318D+00 0.170D-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 0.000D+00 0.829D+00 0.000D+00 0.000D+00 0.171D+00 Coeff: 0.244D-02-0.120D-03-0.114D-02-0.367D-04 0.281D-02-0.475D-02 Coeff: -0.475D-01 0.120D+00 0.322D-01 0.964D-02 0.500D-02 0.115D+00 Coeff: -0.717D-01-0.927D-01 0.267D+00 0.328D+00 0.318D+00 0.170D-01 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.25D-04 DE= 3.68D-03 OVMax= 5.67D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 9.92D-01 9.88D-02 3.84D-01 7.49D-02 5.31D-01 CP: 6.48D-01 1.13D+00 1.61D+00 3.73D-01 1.18D-01 CP: 1.39D+00 2.86D+00 1.23D+00 6.47D-01 3.12D-01 CP: 6.09D-01 8.69D-01 9.76D-01 E= -2465.28578200174 Delta-E= 0.000236256251 Rises=F Damp=F DIIS: error= 9.92D-03 at cycle 19 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -2465.32311646227 IErMin=15 ErrMin= 2.21D-03 ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Large coefficients: NSaved= 19 BigCof= 45.13 CofMax= 10.00 Det=-1.75D-09 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 45.13 CofMax= 10.00 Det=-1.75D-09 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 45.16 CofMax= 10.00 Det=-1.75D-09 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 47.82 CofMax= 10.00 Det=-1.84D-09 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 60.44 CofMax= 10.00 Det=-2.47D-09 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 65.10 CofMax= 10.00 Det=-2.96D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 62.18 CofMax= 10.00 Det=-3.11D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 71.52 CofMax= 10.00 Det=-4.27D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 71.24 CofMax= 10.00 Det=-5.75D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 71.12 CofMax= 10.00 Det=-5.77D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 68.32 CofMax= 10.00 Det=-5.79D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 68.72 CofMax= 10.00 Det=-5.84D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 76.61 CofMax= 10.00 Det=-6.17D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 76.99 CofMax= 10.00 Det=-6.17D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 66.84 CofMax= 10.00 Det=-6.33D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 25.37 CofMax= 10.00 Det=-7.44D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 142.21 CofMax= 10.00 Det=-1.27D-08 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 317.54 CofMax= 10.00 Det=-2.74D-07 Coeff-Com: 0.318D+03-0.317D+03 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.311D+03-0.310D+03 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=1.23D-01 DE= 2.36D-04 OVMax= 4.38D-01 Cycle 20 Pass 1 IDiag 1: RMSU= 9.65D-05 CP: 9.94D-01 7.03D-02 3.28D-01 6.51D-03 7.83D-01 CP: 6.90D-01 1.07D+00 1.20D+00 4.22D-02 1.48D-02 CP: 4.73D-01 1.38D+00 3.04D-01 9.08D-02 -3.93D-01 CP: -4.07D-01 1.77D+00 -3.00D+00 3.00D+00 E= -2465.29040857518 Delta-E= -0.004626573447 Rises=F Damp=F DIIS: error= 6.56D-03 at cycle 20 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.29040857518 IErMin= 3 ErrMin= 6.56D-03 ErrMax= 6.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-02 BMatP= 2.83D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Large coefficients: NSaved= 3 BigCof= 203.61 CofMax= 10.00 Det=-4.74D-08 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.468D+00 0.532D+00 Coeff-En: 0.484D+00 0.516D+00 Coeff: 0.469D+00 0.531D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=9.51D-02 DE=-4.63D-03 OVMax= 3.58D-01 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2465.30624337021 Delta-E= -0.015834795031 Rises=F Damp=F DIIS: error= 6.50D-03 at cycle 21 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.30624337021 IErMin= 3 ErrMin= 6.50D-03 ErrMax= 6.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 2.26D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 EnCoef did 31 forward-backward iterations Coeff-Com: 0.181D+00 0.475D+00 0.344D+00 Coeff-En: 0.316D+00 0.472D+00 0.212D+00 Coeff: 0.184D+00 0.475D+00 0.342D+00 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.09D-01 DE=-1.58D-02 OVMax= 5.59D-01 Cycle 22 Pass 1 IDiag 1: RMSU= 1.90D-03 CP: 1.00D+00 E= -2464.79773851139 Delta-E= 0.508504858824 Rises=F Damp=F DIIS: error= 2.99D-02 at cycle 22 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2465.30624337021 IErMin= 3 ErrMin= 6.50D-03 ErrMax= 2.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-01 BMatP= 1.79D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Rare condition: small coef for last iteration: 0.333D-15 Coeff-En: 0.738D-01 0.746D+00 0.000D+00 0.180D+00 Coeff: 0.738D-01 0.746D+00 0.000D+00 0.180D+00 Gap= -0.009 Goal= None Shift= 0.000 RMSDP=2.80D-03 MaxDP=2.90D-01 DE= 5.09D-01 OVMax= 8.12D-01 Cycle 23 Pass 1 IDiag 1: RMSU= 9.42D-04 CP: 9.95D-01 -3.85D-01 E= -2465.28531801998 Delta-E= -0.487579508590 Rises=F Damp=F DIIS: error= 7.30D-03 at cycle 23 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -2465.30624337021 IErMin= 3 ErrMin= 6.50D-03 ErrMax= 7.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-02 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.299D+00 0.459D+00 0.398D+00-0.667D-01-0.887D-01 Coeff-En: 0.310D+00 0.473D+00 0.214D+00 0.208D-02 0.186D-02 Coeff: 0.299D+00 0.459D+00 0.394D+00-0.651D-01-0.867D-01 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=2.76D-03 MaxDP=2.82D-01 DE=-4.88D-01 OVMax= 8.24D-01 Cycle 24 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 9.72D-01 -2.96D-02 E= -2464.81824162821 Delta-E= 0.467076391773 Rises=F Damp=F DIIS: error= 3.04D-02 at cycle 24 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -2465.30624337021 IErMin= 3 ErrMin= 6.50D-03 ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 1.79D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.355D-15 Coeff-En: 0.174D+00 0.147D+00 0.000D+00 0.000D+00 0.541D+00 0.138D+00 Coeff: 0.174D+00 0.147D+00 0.000D+00 0.000D+00 0.541D+00 0.138D+00 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=2.75D-03 MaxDP=2.78D-01 DE= 4.67D-01 OVMax= 8.15D-01 Cycle 25 Pass 1 IDiag 1: RMSU= 3.12D-04 CP: 9.95D-01 -3.67D-01 9.97D-01 3.00D+00 E= -2465.28490772098 Delta-E= -0.466666092770 Rises=F Damp=F DIIS: error= 6.60D-03 at cycle 25 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -2465.30624337021 IErMin= 3 ErrMin= 6.50D-03 ErrMax= 6.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.583D+00 0.593D+00 0.180D+00 0.213D+01-0.292D-01-0.226D+01 Coeff-Com: -0.193D+00 Coeff-En: 0.314D+00 0.469D+00 0.209D+00 0.378D-04 0.502D-02 0.174D-02 Coeff-En: 0.600D-03 Coeff: 0.577D+00 0.591D+00 0.181D+00 0.208D+01-0.284D-01-0.221D+01 Coeff: -0.189D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.53D-04 MaxDP=2.68D-02 DE=-4.67D-01 OVMax= 1.10D-01 Cycle 26 Pass 1 IDiag 1: RMSU= 7.16D-05 CP: 9.96D-01 -3.14D-01 6.81D-01 3.00D+00 5.48D-01 E= -2465.30960950216 Delta-E= -0.024701781178 Rises=F Damp=F DIIS: error= 4.62D-03 at cycle 26 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.30960950216 IErMin= 8 ErrMin= 4.62D-03 ErrMax= 4.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-03 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.700D+00 0.479D+00-0.475D-01 0.205D+01-0.546D-01-0.219D+01 Coeff-Com: -0.411D+00 0.474D+00 Coeff-En: 0.379D+00 0.785D-02 0.782D-02 0.496D-04 0.658D-02 0.262D-03 Coeff-En: 0.787D-03 0.597D+00 Coeff: 0.692D+00 0.469D+00-0.462D-01 0.200D+01-0.532D-01-0.214D+01 Coeff: -0.402D+00 0.477D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=7.76D-05 MaxDP=5.48D-03 DE=-2.47D-02 OVMax= 1.68D-02 Cycle 27 Pass 1 IDiag 1: RMSU= 5.90D-05 CP: 9.96D-01 -3.07D-01 6.59D-01 3.00D+00 5.39D-01 CP: 3.93D-01 E= -2465.31050374731 Delta-E= -0.000894245152 Rises=F Damp=F DIIS: error= 3.94D-03 at cycle 27 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.31050374731 IErMin= 9 ErrMin= 3.94D-03 ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-03 BMatP= 8.22D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.489D+00 0.378D+00-0.392D-01 0.713D+00-0.208D+00-0.781D+00 Coeff-Com: -0.522D+00 0.166D+00 0.804D+00 Coeff-En: 0.375D+00 0.676D-02 0.674D-02 0.428D-04 0.567D-02 0.226D-03 Coeff-En: 0.678D-03 0.231D-02 0.603D+00 Coeff: 0.486D+00 0.370D+00-0.381D-01 0.697D+00-0.204D+00-0.763D+00 Coeff: -0.511D+00 0.163D+00 0.799D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=2.58D-02 DE=-8.94D-04 OVMax= 1.07D-01 Cycle 28 Pass 1 IDiag 1: RMSU= 3.44D-05 CP: 9.98D-01 -2.04D-01 3.79D-01 3.00D+00 5.28D-01 CP: 5.79D-01 2.03D+00 E= -2465.32297572955 Delta-E= -0.012471982243 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 28 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.32297572955 IErMin=10 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 7.88D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.251D+00 0.940D-01-0.816D-02 0.249D-01-0.145D+00-0.429D-01 Coeff-Com: -0.233D+00-0.167D-01 0.508D+00 0.566D+00 Coeff-En: 0.197D+00 0.000D+00 0.379D-03 0.000D+00 0.000D+00 0.965D-04 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.803D+00 Coeff: 0.250D+00 0.923D-01-0.801D-02 0.244D-01-0.142D+00-0.421D-01 Coeff: -0.228D+00-0.164D-01 0.499D+00 0.570D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=3.35D-04 MaxDP=3.02D-02 DE=-1.25D-02 OVMax= 1.04D-01 Cycle 29 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 9.99D-01 -7.41D-02 1.45D-01 2.31D+00 5.06D-01 CP: 7.63D-01 2.59D+00 1.17D+00 E= -2465.32426898693 Delta-E= -0.001293257379 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 29 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.32426898693 IErMin=11 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 1.55D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: 0.337D-01 0.296D-01-0.104D-02-0.536D-02-0.531D-01 0.156D-02 Coeff-Com: -0.825D-01-0.219D-01 0.211D+00 0.372D+00 0.516D+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 0.414D+00 0.586D+00 Coeff: 0.332D-01 0.291D-01-0.103D-02-0.527D-02-0.523D-01 0.154D-02 Coeff: -0.812D-01-0.215D-01 0.208D+00 0.373D+00 0.517D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=9.88D-03 DE=-1.29D-03 OVMax= 3.15D-02 Cycle 30 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 9.99D-01 -1.16D-01 2.11D-01 2.64D+00 5.12D-01 CP: 7.01D-01 2.42D+00 1.08D+00 7.22D-01 E= -2465.32553557478 Delta-E= -0.001266587853 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 30 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.32553557478 IErMin=12 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 8.57D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: -0.276D-01 0.863D-02 0.137D-02 0.357D-02-0.980D-02-0.339D-02 Coeff-Com: -0.174D-01-0.964D-02 0.571D-01 0.157D+00 0.300D+00 0.540D+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 0.133D+00 0.000D+00 0.867D+00 Coeff: -0.275D-01 0.860D-02 0.137D-02 0.355D-02-0.976D-02-0.338D-02 Coeff: -0.174D-01-0.961D-02 0.569D-01 0.157D+00 0.299D+00 0.541D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=3.71D-03 DE=-1.27D-03 OVMax= 1.23D-02 Cycle 31 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 9.99D-01 -1.32D-01 2.37D-01 2.76D+00 5.14D-01 CP: 6.75D-01 2.34D+00 1.03D+00 6.58D-01 6.63D-01 E= -2465.32560885298 Delta-E= -0.000073278201 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 31 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.32560885298 IErMin=13 ErrMin= 7.34D-05 ErrMax= 7.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.467D-02 0.117D-02 0.439D-02-0.805D-03-0.406D-02 Coeff-Com: -0.373D-02-0.387D-02 0.979D-02 0.593D-01 0.137D+00 0.339D+00 Coeff-Com: 0.475D+00 Coeff: -0.184D-01 0.467D-02 0.117D-02 0.439D-02-0.805D-03-0.406D-02 Coeff: -0.373D-02-0.387D-02 0.979D-02 0.593D-01 0.137D+00 0.339D+00 Coeff: 0.475D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=5.23D-04 DE=-7.33D-05 OVMax= 1.62D-03 Cycle 32 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 9.99D-01 -1.34D-01 2.41D-01 2.79D+00 5.13D-01 CP: 6.69D-01 2.32D+00 1.02D+00 6.50D-01 7.90D-01 CP: 9.81D-01 E= -2465.32560220760 Delta-E= 0.000006645387 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 32 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2465.32560885298 IErMin=13 ErrMin= 7.34D-05 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-03-0.262D-03 0.352D-04 0.552D-03 0.313D-03-0.592D-03 Coeff-Com: 0.639D-03-0.239D-02-0.402D-02 0.154D-01 0.421D-01 0.117D+00 Coeff-Com: 0.295D+00 0.536D+00 Coeff: -0.803D-03-0.262D-03 0.352D-04 0.552D-03 0.313D-03-0.592D-03 Coeff: 0.639D-03-0.239D-02-0.402D-02 0.154D-01 0.421D-01 0.117D+00 Coeff: 0.295D+00 0.536D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=8.82D-04 DE= 6.65D-06 OVMax= 3.01D-03 Cycle 33 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 9.99D-01 -1.30D-01 2.34D-01 2.77D+00 5.12D-01 CP: 6.73D-01 2.34D+00 1.03D+00 6.71D-01 8.12D-01 CP: 1.06D+00 9.14D-01 E= -2465.32561194739 Delta-E= -0.000009739797 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 33 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.32561194739 IErMin=15 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-02-0.108D-02-0.264D-03 0.787D-04 0.535D-03-0.223D-03 Coeff-Com: 0.137D-02-0.124D-02-0.564D-02-0.101D-02 0.262D-03 0.910D-02 Coeff-Com: 0.108D+00 0.277D+00 0.609D+00 Coeff: 0.372D-02-0.108D-02-0.264D-03 0.787D-04 0.535D-03-0.223D-03 Coeff: 0.137D-02-0.124D-02-0.564D-02-0.101D-02 0.262D-03 0.910D-02 Coeff: 0.108D+00 0.277D+00 0.609D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=2.68D-04 DE=-9.74D-06 OVMax= 9.27D-04 Cycle 34 Pass 1 IDiag 1: RMSU= 8.71D-08 CP: 9.99D-01 -1.29D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.74D-01 2.34D+00 1.03D+00 6.79D-01 8.40D-01 CP: 1.11D+00 9.74D-01 1.29D+00 E= -2465.32561228540 Delta-E= -0.000000338005 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 34 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2465.32561228540 IErMin=16 ErrMin= 7.60D-06 ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.597D-04-0.925D-04 0.561D-03 0.422D-03-0.627D-03 Coeff-Com: 0.592D-03-0.618D-03-0.291D-02-0.911D-03-0.308D-02-0.264D-02 Coeff-Com: 0.372D-01 0.731D-01 0.295D+00 0.603D+00 Coeff: 0.124D-02-0.597D-04-0.925D-04 0.561D-03 0.422D-03-0.627D-03 Coeff: 0.592D-03-0.618D-03-0.291D-02-0.911D-03-0.308D-02-0.264D-02 Coeff: 0.372D-01 0.731D-01 0.295D+00 0.603D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.41D-07 MaxDP=8.95D-05 DE=-3.38D-07 OVMax= 2.91D-04 Cycle 35 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 9.99D-01 -1.30D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.73D-01 2.34D+00 1.03D+00 6.78D-01 8.52D-01 CP: 1.15D+00 1.03D+00 1.43D+00 1.10D+00 E= -2465.32561231680 Delta-E= -0.000000031403 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 35 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2465.32561231680 IErMin=17 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-04 0.373D-03-0.861D-05 0.379D-03 0.144D-03-0.388D-03 Coeff-Com: -0.258D-04-0.111D-03-0.428D-03-0.610D-03-0.430D-02-0.994D-02 Coeff-Com: -0.128D-01-0.585D-01-0.845D-02 0.407D+00 0.687D+00 Coeff: -0.538D-04 0.373D-03-0.861D-05 0.379D-03 0.144D-03-0.388D-03 Coeff: -0.258D-04-0.111D-03-0.428D-03-0.610D-03-0.430D-02-0.994D-02 Coeff: -0.128D-01-0.585D-01-0.845D-02 0.407D+00 0.687D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=8.41D-06 DE=-3.14D-08 OVMax= 4.47D-05 Cycle 36 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 9.99D-01 -1.29D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.72D-01 2.33D+00 1.03D+00 6.79D-01 8.62D-01 CP: 1.18D+00 1.07D+00 1.60D+00 1.37D+00 1.24D+00 E= -2465.32561231916 Delta-E= -0.000000002363 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 36 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2465.32561231916 IErMin=18 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.204D-03-0.717D-05 0.802D-04-0.732D-06-0.783D-04 Coeff-Com: -0.109D-03 0.677D-07 0.130D-03-0.193D-04-0.143D-02-0.387D-02 Coeff-Com: -0.850D-02-0.395D-01-0.455D-01 0.883D-01 0.317D+00 0.693D+00 Coeff: -0.115D-03 0.204D-03-0.717D-05 0.802D-04-0.732D-06-0.783D-04 Coeff: -0.109D-03 0.677D-07 0.130D-03-0.193D-04-0.143D-02-0.387D-02 Coeff: -0.850D-02-0.395D-01-0.455D-01 0.883D-01 0.317D+00 0.693D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.07D-05 DE=-2.36D-09 OVMax= 4.13D-05 Cycle 37 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 9.99D-01 -1.29D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.72D-01 2.33D+00 1.03D+00 6.79D-01 8.66D-01 CP: 1.19D+00 1.09D+00 1.66D+00 1.45D+00 1.41D+00 CP: 1.12D+00 E= -2465.32561232093 Delta-E= -0.000000001767 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 37 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2465.32561232093 IErMin=19 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 8.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04 0.693D-04-0.757D-05-0.168D-04-0.217D-04 0.188D-04 Coeff-Com: -0.599D-04 0.101D-04 0.101D-03 0.848D-04-0.178D-03-0.593D-03 Coeff-Com: -0.214D-02-0.134D-01-0.234D-01-0.146D-01 0.700D-01 0.432D+00 Coeff-Com: 0.553D+00 Coeff: -0.377D-04 0.693D-04-0.757D-05-0.168D-04-0.217D-04 0.188D-04 Coeff: -0.599D-04 0.101D-04 0.101D-03 0.848D-04-0.178D-03-0.593D-03 Coeff: -0.214D-02-0.134D-01-0.234D-01-0.146D-01 0.700D-01 0.432D+00 Coeff: 0.553D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.64D-06 DE=-1.77D-09 OVMax= 6.51D-06 Cycle 38 Pass 1 IDiag 1: RMSU= 2.58D-09 CP: 9.99D-01 -1.29D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.72D-01 2.33D+00 1.03D+00 6.79D-01 8.67D-01 CP: 1.19D+00 1.09D+00 1.67D+00 1.48D+00 1.45D+00 CP: 1.22D+00 8.77D-01 E= -2465.32561232094 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 38 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2465.32561232094 IErMin=20 ErrMin= 1.82D-08 ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.158D-04-0.412D-05-0.178D-04-0.112D-04 0.189D-04 Coeff-Com: -0.200D-04 0.567D-05 0.425D-04 0.550D-04 0.574D-04 0.130D-03 Coeff-Com: -0.268D-03-0.344D-02-0.897D-02-0.189D-01 0.385D-02 0.168D+00 Coeff-Com: 0.298D+00 0.561D+00 Coeff: -0.125D-04 0.158D-04-0.412D-05-0.178D-04-0.112D-04 0.189D-04 Coeff: -0.200D-04 0.567D-05 0.425D-04 0.550D-04 0.574D-04 0.130D-03 Coeff: -0.268D-03-0.344D-02-0.897D-02-0.189D-01 0.385D-02 0.168D+00 Coeff: 0.298D+00 0.561D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=8.44D-07 DE=-1.09D-11 OVMax= 3.20D-06 Cycle 39 Pass 1 IDiag 1: RMSU= 1.13D-09 CP: 9.99D-01 -1.29D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.72D-01 2.33D+00 1.03D+00 6.79D-01 8.67D-01 CP: 1.19D+00 1.09D+00 1.68D+00 1.48D+00 1.47D+00 CP: 1.25D+00 9.76D-01 1.12D+00 E= -2465.32561232080 Delta-E= 0.000000000141 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 39 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -2465.32561232094 IErMin=19 ErrMin= 1.82D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.307D-05-0.394D-07-0.136D-05 0.553D-06-0.315D-05 Coeff-Com: 0.156D-05 0.124D-04 0.322D-04 0.804D-04 0.239D-03 0.188D-03 Coeff-Com: -0.992D-04-0.203D-02-0.631D-02-0.590D-02 0.178D-01 0.570D-01 Coeff-Com: 0.301D+00 0.638D+00 Coeff: -0.163D-04 0.307D-05-0.394D-07-0.136D-05 0.553D-06-0.315D-05 Coeff: 0.156D-05 0.124D-04 0.322D-04 0.804D-04 0.239D-03 0.188D-03 Coeff: -0.992D-04-0.203D-02-0.631D-02-0.590D-02 0.178D-01 0.570D-01 Coeff: 0.301D+00 0.638D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.29D-06 DE= 1.41D-10 OVMax= 4.29D-06 Cycle 40 Pass 1 IDiag 1: RMSU= 4.79D-10 CP: 9.99D-01 -1.29D-01 2.32D-01 2.77D+00 5.12D-01 CP: 6.72D-01 2.33D+00 1.03D+00 6.79D-01 8.67D-01 CP: 1.19D+00 1.09D+00 1.68D+00 1.49D+00 1.48D+00 CP: 1.27D+00 1.03D+00 1.31D+00 1.19D+00 E= -2465.32561232078 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 4.77D-08 at cycle 40 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -2465.32561232094 IErMin=18 ErrMin= 1.82D-08 ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-13 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-06-0.181D-05 0.428D-07 0.119D-06 0.113D-05 0.341D-07 Coeff-Com: -0.110D-05 0.493D-05 0.249D-04 0.843D-04 0.145D-03 0.462D-03 Coeff-Com: 0.183D-03-0.190D-02-0.445D-02-0.848D-02-0.889D-03 0.105D+00 Coeff-Com: 0.335D+00 0.574D+00 Coeff: -0.778D-06-0.181D-05 0.428D-07 0.119D-06 0.113D-05 0.341D-07 Coeff: -0.110D-05 0.493D-05 0.249D-04 0.843D-04 0.145D-03 0.462D-03 Coeff: 0.183D-03-0.190D-02-0.445D-02-0.848D-02-0.889D-03 0.105D+00 Coeff: 0.335D+00 0.574D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=3.68D-07 DE= 2.09D-11 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -2465.32561232 A.U. after 40 cycles NFock= 40 Conv=0.41D-08 -V/T= 2.0387 KE= 2.373547116768D+03 PE=-1.480856453854D+04 EE= 5.451556314667D+03 Leave Link 502 at Mon Dec 8 19:05:06 2025, MaxMem= 4026531840 cpu: 2411.1 elap: 100.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:05:06 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.11510 -77.11148 -19.16807 -19.13292 -19.10460 Alpha occ. eigenvalues -- -19.10281 -19.09473 -19.09417 -19.00711 -18.99373 Alpha occ. eigenvalues -- -18.98919 -18.97399 -14.47194 -14.44364 -14.44161 Alpha occ. eigenvalues -- -14.44142 -14.42304 -14.41607 -14.40827 -14.36290 Alpha occ. eigenvalues -- -10.36494 -10.34701 -10.29341 -10.28681 -10.27918 Alpha occ. eigenvalues -- -10.25085 -10.21664 -10.20335 -10.19611 -10.19550 Alpha occ. eigenvalues -- -10.18894 -10.17373 -6.57030 -6.56595 -4.73446 Alpha occ. eigenvalues -- -4.73348 -4.73105 -4.73069 -4.72917 -4.72652 Alpha occ. eigenvalues -- -3.97409 -2.23098 -2.22714 -2.18939 -1.10222 Alpha occ. eigenvalues -- -1.07120 -1.05426 -1.03302 -1.00614 -1.00553 Alpha occ. eigenvalues -- -1.00007 -0.97538 -0.97082 -0.96725 -0.96485 Alpha occ. eigenvalues -- -0.95588 -0.95159 -0.92383 -0.86294 -0.86255 Alpha occ. eigenvalues -- -0.80502 -0.79421 -0.79133 -0.77267 -0.74913 Alpha occ. eigenvalues -- -0.71563 -0.71307 -0.67727 -0.66879 -0.66028 Alpha occ. eigenvalues -- -0.64771 -0.61587 -0.61255 -0.60872 -0.60378 Alpha occ. eigenvalues -- -0.59846 -0.58436 -0.57717 -0.57574 -0.57344 Alpha occ. eigenvalues -- -0.56457 -0.56081 -0.55373 -0.52647 -0.51816 Alpha occ. eigenvalues -- -0.51658 -0.51134 -0.50750 -0.50474 -0.50182 Alpha occ. eigenvalues -- -0.48022 -0.47311 -0.47011 -0.46578 -0.46244 Alpha occ. eigenvalues -- -0.45201 -0.44092 -0.42841 -0.42548 -0.41360 Alpha occ. eigenvalues -- -0.41226 -0.41085 -0.40834 -0.40627 -0.40116 Alpha occ. eigenvalues -- -0.39790 -0.38523 -0.37252 -0.36290 -0.35040 Alpha occ. eigenvalues -- -0.34254 -0.33990 -0.33941 -0.33259 -0.33005 Alpha occ. eigenvalues -- -0.32596 -0.32383 -0.31562 -0.31180 -0.30835 Alpha occ. eigenvalues -- -0.30764 -0.30224 -0.29622 -0.29082 -0.28384 Alpha occ. eigenvalues -- -0.27688 -0.27259 -0.25808 -0.25109 -0.24195 Alpha occ. eigenvalues -- -0.23406 -0.23102 -0.22779 -0.20931 -0.20646 Alpha occ. eigenvalues -- -0.20542 -0.19842 -0.15910 -0.15523 -0.14407 Alpha occ. eigenvalues -- -0.11528 Alpha virt. eigenvalues -- -0.10553 -0.09228 -0.05677 -0.05235 -0.04184 Alpha virt. eigenvalues -- -0.03178 -0.01681 -0.00061 0.00731 0.02167 Alpha virt. eigenvalues -- 0.02995 0.03650 0.05191 0.05230 0.06044 Alpha virt. eigenvalues -- 0.07162 0.07656 0.07775 0.09243 0.09811 Alpha virt. eigenvalues -- 0.10503 0.11074 0.11268 0.11684 0.12227 Alpha virt. eigenvalues -- 0.12718 0.13286 0.13360 0.14162 0.14600 Alpha virt. eigenvalues -- 0.14796 0.15164 0.15314 0.16226 0.16653 Alpha virt. eigenvalues -- 0.17393 0.17755 0.17949 0.18594 0.18900 Alpha virt. eigenvalues -- 0.19284 0.19440 0.19682 0.19860 0.20198 Alpha virt. eigenvalues -- 0.20376 0.20823 0.21421 0.21549 0.22020 Alpha virt. eigenvalues -- 0.22543 0.23105 0.24635 0.24988 0.25538 Alpha virt. eigenvalues -- 0.26097 0.26784 0.27278 0.28173 0.28357 Alpha virt. eigenvalues -- 0.29626 0.29907 0.30615 0.30985 0.31536 Alpha virt. eigenvalues -- 0.31826 0.32013 0.32570 0.32936 0.34084 Alpha virt. eigenvalues -- 0.35234 0.35660 0.36156 0.38990 0.39524 Alpha virt. eigenvalues -- 0.42229 0.43261 0.45207 0.45309 0.46404 Alpha virt. eigenvalues -- 0.47098 0.47623 0.48973 0.49935 0.50409 Alpha virt. eigenvalues -- 0.50768 0.51130 0.52251 0.52889 0.54774 Alpha virt. eigenvalues -- 0.55165 0.55943 0.56297 0.56718 0.56890 Alpha virt. eigenvalues -- 0.57452 0.57921 0.58533 0.59170 0.59715 Alpha virt. eigenvalues -- 0.60347 0.60921 0.60935 0.61208 0.61900 Alpha virt. eigenvalues -- 0.62090 0.62703 0.63862 0.64251 0.64705 Alpha virt. eigenvalues -- 0.65828 0.66439 0.67106 0.67420 0.68182 Alpha virt. eigenvalues -- 0.69148 0.69622 0.70105 0.70415 0.71197 Alpha virt. eigenvalues -- 0.71319 0.72017 0.73377 0.74533 0.75234 Alpha virt. eigenvalues -- 0.76021 0.76245 0.76762 0.77306 0.77593 Alpha virt. eigenvalues -- 0.78443 0.78686 0.79718 0.80077 0.80436 Alpha virt. eigenvalues -- 0.80576 0.81427 0.81763 0.82325 0.83173 Alpha virt. eigenvalues -- 0.83398 0.84114 0.84692 0.84920 0.85790 Alpha virt. eigenvalues -- 0.86529 0.87117 0.87238 0.87405 0.87718 Alpha virt. eigenvalues -- 0.88373 0.89014 0.89145 0.89842 0.90245 Alpha virt. eigenvalues -- 0.90480 0.90644 0.91282 0.91372 0.92652 Alpha virt. eigenvalues -- 0.92977 0.93656 0.93922 0.94968 0.96136 Alpha virt. eigenvalues -- 0.96390 0.96685 0.96996 0.97178 0.97633 Alpha virt. eigenvalues -- 0.97946 0.98206 0.98776 0.99999 1.00592 Alpha virt. eigenvalues -- 1.01404 1.01780 1.02378 1.03084 1.03561 Alpha virt. eigenvalues -- 1.04759 1.05665 1.06907 1.07747 1.08712 Alpha virt. eigenvalues -- 1.09448 1.10476 1.11045 1.11345 1.11945 Alpha virt. eigenvalues -- 1.12331 1.12931 1.13631 1.13752 1.14140 Alpha virt. eigenvalues -- 1.15029 1.15257 1.15922 1.17136 1.17916 Alpha virt. eigenvalues -- 1.18585 1.18883 1.20249 1.21291 1.21693 Alpha virt. eigenvalues -- 1.22665 1.23667 1.24160 1.25124 1.25462 Alpha virt. eigenvalues -- 1.26849 1.27584 1.28102 1.29307 1.30057 Alpha virt. eigenvalues -- 1.30362 1.30966 1.31816 1.32247 1.33970 Alpha virt. eigenvalues -- 1.34841 1.35481 1.36287 1.37198 1.37443 Alpha virt. eigenvalues -- 1.39053 1.39338 1.40894 1.42588 1.45511 Alpha virt. eigenvalues -- 1.45923 1.46668 1.47310 1.47430 1.49466 Alpha virt. eigenvalues -- 1.50937 1.53004 1.53529 1.54351 1.54730 Alpha virt. eigenvalues -- 1.55022 1.55600 1.56350 1.56929 1.58592 Alpha virt. eigenvalues -- 1.59075 1.60096 1.60552 1.60815 1.61635 Alpha virt. eigenvalues -- 1.63010 1.64581 1.66025 1.66949 1.67344 Alpha virt. eigenvalues -- 1.67846 1.68222 1.69326 1.69414 1.70841 Alpha virt. eigenvalues -- 1.71502 1.72676 1.74134 1.74643 1.74991 Alpha virt. eigenvalues -- 1.75427 1.76697 1.77177 1.78826 1.79424 Alpha virt. eigenvalues -- 1.80512 1.81489 1.82352 1.83137 1.84357 Alpha virt. eigenvalues -- 1.85049 1.85317 1.85858 1.86448 1.87059 Alpha virt. eigenvalues -- 1.87824 1.88295 1.89466 1.90162 1.90401 Alpha virt. eigenvalues -- 1.90852 1.91133 1.93541 1.94070 1.94122 Alpha virt. eigenvalues -- 1.94525 1.95172 1.96061 1.96396 1.96486 Alpha virt. eigenvalues -- 1.97406 1.97702 1.98482 1.99162 2.00376 Alpha virt. eigenvalues -- 2.01820 2.02120 2.02429 2.02998 2.03841 Alpha virt. eigenvalues -- 2.04167 2.05447 2.06433 2.07156 2.08355 Alpha virt. eigenvalues -- 2.09505 2.10093 2.10766 2.11386 2.12580 Alpha virt. eigenvalues -- 2.13399 2.14480 2.14711 2.15139 2.16344 Alpha virt. eigenvalues -- 2.17507 2.18349 2.18923 2.19968 2.20035 Alpha virt. eigenvalues -- 2.21397 2.21507 2.22837 2.24447 2.24778 Alpha virt. eigenvalues -- 2.25219 2.26579 2.27103 2.27576 2.28748 Alpha virt. eigenvalues -- 2.28984 2.30022 2.30444 2.31223 2.31282 Alpha virt. eigenvalues -- 2.32746 2.33075 2.33363 2.33761 2.34180 Alpha virt. eigenvalues -- 2.34970 2.35984 2.36844 2.37727 2.38993 Alpha virt. eigenvalues -- 2.39793 2.40199 2.41972 2.42503 2.43655 Alpha virt. eigenvalues -- 2.43904 2.45817 2.48716 2.49630 2.50964 Alpha virt. eigenvalues -- 2.52196 2.56165 2.56975 2.59839 2.61038 Alpha virt. eigenvalues -- 2.61900 2.63174 2.66346 2.66645 2.67447 Alpha virt. eigenvalues -- 2.69168 2.70783 2.71308 2.73727 2.74957 Alpha virt. eigenvalues -- 2.77808 2.77997 2.80098 2.80453 2.82993 Alpha virt. eigenvalues -- 2.84608 2.85376 2.85826 2.86897 2.88153 Alpha virt. eigenvalues -- 2.90235 2.91678 2.92508 2.93272 2.94315 Alpha virt. eigenvalues -- 2.96779 3.00280 3.00983 3.06307 3.07998 Alpha virt. eigenvalues -- 3.09502 3.18347 3.29479 3.42547 45.72673 Alpha virt. eigenvalues -- 45.87305 45.92136 114.29609 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 1.096889 2 O -0.674450 3 O -0.671440 4 O -0.567402 5 C -0.029695 6 H 0.149152 7 H 0.179940 8 C 0.098763 9 H 0.199696 10 O -0.490077 11 C 0.304945 12 H 0.177317 13 N -0.451287 14 C 0.247632 15 H 0.248828 16 N -0.523336 17 C 0.139913 18 C 0.560974 19 O -0.509217 20 N -0.665298 21 H 0.350179 22 C 0.693806 23 N -0.765004 24 H 0.391851 25 H 0.354919 26 N -0.477527 27 C 0.436218 28 C 0.108346 29 H 0.196748 30 C -0.359633 31 H 0.195350 32 H 0.166350 33 O -0.576416 34 Pt 0.156747 35 N -0.949903 36 N -0.969187 37 N -0.922149 38 H 0.416628 39 H 0.394369 40 H 0.404273 41 H 0.396108 42 H 0.453835 43 H 0.405876 44 H 0.412549 45 H 0.393796 46 H 0.451755 47 P 1.071053 48 O -0.595331 49 O -0.613965 50 O -0.517947 51 C -0.181867 52 H 0.151695 53 H 0.184841 54 H 0.169074 55 O -0.545896 56 C -0.175185 57 H 0.177192 58 H 0.153784 59 H 0.140823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.096889 2 O -0.674450 3 O -0.671440 4 O -0.567402 5 C 0.299397 8 C 0.298458 10 O -0.490077 11 C 0.482262 13 N -0.451287 14 C 0.496460 16 N -0.523336 17 C 0.139913 18 C 0.560974 19 O -0.509217 20 N -0.315119 22 C 0.693806 23 N -0.018234 26 N -0.477527 27 C 0.436218 28 C 0.305094 30 C 0.002067 33 O -0.576416 34 Pt 0.156747 35 N 0.308197 36 N 0.286632 37 N 0.293121 47 P 1.071053 48 O -0.595331 49 O -0.613965 50 O -0.517947 51 C 0.323743 55 O -0.545896 56 C 0.296614 Electronic spatial extent (au): = 669266.7435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -32.2433 Y= -11.2855 Z= 12.7158 Tot= 36.4511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1397.0683 YY= -555.9978 ZZ= -196.2158 XY= -761.1629 XZ= 239.8812 YZ= 205.1226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -680.6410 YY= 160.4295 ZZ= 520.2115 XY= -761.1629 XZ= 239.8812 YZ= 205.1226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45048.6066 YYY= -19019.3411 ZZZ= -65.9861 XYY= -20234.8293 XXY= -27880.9183 XXZ= 4567.4788 XZZ= -3634.5801 YZZ= -3551.6977 YYZ= 3496.5764 XYZ= 4060.8487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1293799.3120 YYYY= -561057.7222 ZZZZ= -2295.6742 XXXY= -850768.6912 XXXZ= 89474.0268 YYYX= -540473.4451 YYYZ= 63133.1232 ZZZX= 119.0608 ZZZY= -943.8954 XXYY= -624060.4587 XXZZ= -70035.7822 YYZZ= -66152.2794 XXYZ= 81150.0822 YYXZ= 72863.3136 ZZXY= -66550.4791 N-N= 4.518135494788D+03 E-N=-1.480856453918D+04 KE= 2.373547116768D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 8 19:05:06 2025, MaxMem= 4026531840 cpu: 2.0 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= 19306 NPrTT= 120500 LenC2= 14546 LenP2D= 47890. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:05:07 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:05:07 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:05:15 2025, MaxMem= 4026531840 cpu: 191.3 elap: 8.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26854754D+01-4.44006386D+00 5.00276734D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.059828782 -0.035706290 0.088268509 2 8 -0.019060218 0.011832446 -0.022084578 3 8 -0.025074576 0.003964342 -0.000762881 4 8 -0.004801606 0.030444113 -0.014085770 5 6 -0.008442769 -0.008226766 0.011775269 6 1 -0.001192361 0.001267523 -0.000123384 7 1 0.000786617 0.000804184 -0.001580705 8 6 0.009812969 -0.004146154 0.004295214 9 1 0.003073816 0.001880617 0.002772883 10 8 -0.004585400 0.006162308 0.003009681 11 6 -0.005147415 -0.007611705 -0.006524263 12 1 -0.001431570 -0.001158689 -0.002007550 13 7 -0.012787287 0.018994377 0.001428879 14 6 -0.019618492 -0.025111843 0.007633179 15 1 0.000349349 -0.003722540 -0.006751561 16 7 0.047778316 -0.025996833 0.001588518 17 6 -0.026135583 0.048151013 -0.012006294 18 6 0.042849943 -0.002416255 -0.001063814 19 8 -0.023072110 -0.013773806 0.002345851 20 7 -0.004552956 0.004243577 -0.001510504 21 1 0.006089579 -0.002206758 0.000625616 22 6 0.062835472 -0.029416236 0.005095394 23 7 -0.024615454 0.039889215 -0.008830468 24 1 -0.002990649 -0.009054738 0.002095842 25 1 0.009416289 -0.004757432 0.000619182 26 7 -0.045879203 0.036813661 -0.008059325 27 6 -0.003979198 -0.046840906 0.015255318 28 6 0.004589218 0.020441460 -0.005911259 29 1 0.002222913 0.003025014 -0.001766960 30 6 0.005057038 -0.007406346 -0.003317039 31 1 -0.002470184 -0.000382172 0.001582460 32 1 -0.000296659 0.003251878 -0.002147205 33 8 -0.021643968 -0.017663396 0.019414855 34 78 0.008465938 0.033494496 -0.000372079 35 7 0.005861370 -0.000721404 0.008033731 36 7 -0.010971018 -0.001485551 -0.012006900 37 7 -0.003447669 -0.019356559 0.003608502 38 1 0.000353392 -0.001106388 0.000216108 39 1 0.002630509 -0.000826164 0.000453054 40 1 -0.000141866 -0.000164993 -0.000421760 41 1 0.001766487 0.000801568 -0.001370861 42 1 0.003199623 0.005511129 0.005645816 43 1 0.001731816 0.001491782 0.001819597 44 1 -0.000020538 0.001040797 -0.003806850 45 1 -0.000618457 0.001004199 -0.002385081 46 1 0.001262849 0.000549257 -0.011036167 47 15 0.060441923 -0.035187688 -0.117737329 48 8 -0.034067906 0.020862836 0.018705980 49 8 -0.004330737 -0.010857060 0.046015491 50 8 0.002587098 0.034743280 0.045202801 51 6 -0.026582372 -0.021646567 -0.013226892 52 1 0.005741494 0.002198013 0.000990729 53 1 0.000710818 0.001857367 0.001871356 54 1 0.004482012 -0.000499099 0.001473324 55 8 -0.010290481 -0.021018050 -0.058753472 56 6 -0.006556543 0.033781894 0.011275436 57 1 -0.001016110 -0.003636177 0.001797059 58 1 0.000552861 -0.000967590 -0.004380574 59 1 0.001342865 -0.005430190 0.009115893 ------------------------------------------------------------------- Cartesian Forces: Max 0.117737329 RMS 0.020835361 Leave Link 716 at Mon Dec 8 19:05:15 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (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 0.075771553 RMS 0.013797180 Search for a local minimum. Step number 1 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13797D-01 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 0.00237 0.00270 0.00501 0.00646 Eigenvalues --- 0.00675 0.00835 0.00881 0.01053 0.01079 Eigenvalues --- 0.01285 0.01413 0.01637 0.01761 0.01844 Eigenvalues --- 0.01940 0.02124 0.02190 0.02246 0.02285 Eigenvalues --- 0.02421 0.02764 0.02765 0.02945 0.03225 Eigenvalues --- 0.03226 0.03258 0.03411 0.03501 0.03777 Eigenvalues --- 0.03822 0.03926 0.03977 0.04056 0.04101 Eigenvalues --- 0.04296 0.04772 0.04957 0.05288 0.05288 Eigenvalues --- 0.05647 0.05653 0.05974 0.06510 0.07099 Eigenvalues --- 0.07584 0.07962 0.08727 0.10276 0.10392 Eigenvalues --- 0.10511 0.10755 0.10869 0.11067 0.11637 Eigenvalues --- 0.11681 0.11838 0.13524 0.13729 0.14500 Eigenvalues --- 0.14580 0.14726 0.15270 0.15736 0.15859 Eigenvalues --- 0.15933 0.15959 0.15963 0.15965 0.15980 Eigenvalues --- 0.15984 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 0.16301 Eigenvalues --- 0.16681 0.18060 0.18169 0.18417 0.20054 Eigenvalues --- 0.21924 0.21996 0.22232 0.23465 0.23734 Eigenvalues --- 0.24820 0.24924 0.24940 0.24975 0.24976 Eigenvalues --- 0.24989 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25023 Eigenvalues --- 0.28125 0.28288 0.28683 0.31607 0.33134 Eigenvalues --- 0.34139 0.34188 0.34199 0.34286 0.34286 Eigenvalues --- 0.34320 0.34371 0.34402 0.34559 0.34592 Eigenvalues --- 0.34675 0.34718 0.34930 0.35026 0.35554 Eigenvalues --- 0.35904 0.36375 0.36821 0.37755 0.38732 Eigenvalues --- 0.42134 0.42344 0.42911 0.43240 0.43305 Eigenvalues --- 0.43469 0.43491 0.43651 0.43709 0.43710 Eigenvalues --- 0.43762 0.43940 0.43944 0.44286 0.44315 Eigenvalues --- 0.48559 0.48570 0.48891 0.49023 0.50482 Eigenvalues --- 0.51523 0.55746 0.57701 0.60436 0.62202 Eigenvalues --- 0.63388 0.64861 0.66491 0.66494 0.68876 Eigenvalues --- 0.93717 RFO step: Lambda=-1.71187185D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.33477899 RMS(Int)= 0.01147609 Iteration 2 RMS(Cart)= 0.18786466 RMS(Int)= 0.00242065 Iteration 3 RMS(Cart)= 0.00697947 RMS(Int)= 0.00029735 Iteration 4 RMS(Cart)= 0.00000692 RMS(Int)= 0.00029734 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029734 ITry= 1 IFail=0 DXMaxC= 2.41D+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 2.89845 -0.02779 0.00000 -0.01902 -0.01902 2.87943 R2 2.88238 0.01647 0.00000 0.01096 0.01096 2.89334 R3 3.04564 0.01746 0.00000 0.01510 0.01510 3.06074 R4 2.96507 0.03990 0.00000 0.03051 0.03051 2.99558 R5 2.73314 -0.00018 0.00000 -0.00018 -0.00018 2.73296 R6 2.06850 0.00023 0.00000 0.00025 0.00025 2.06876 R7 2.06995 0.00052 0.00000 0.00058 0.00058 2.07053 R8 2.91867 -0.01637 0.00000 -0.02071 -0.02071 2.89796 R9 2.06657 -0.00007 0.00000 -0.00007 -0.00007 2.06650 R10 2.72366 -0.00296 0.00000 -0.00390 -0.00368 2.71998 R11 2.94986 -0.01357 0.00000 -0.01737 -0.01697 2.93289 R12 2.65921 -0.01891 0.00000 -0.01822 -0.01841 2.64080 R13 2.07015 -0.00095 0.00000 -0.00106 -0.00106 2.06909 R14 2.84869 -0.01811 0.00000 -0.02127 -0.02127 2.82743 R15 2.87677 -0.00247 0.00000 -0.00226 -0.00253 2.87424 R16 2.53457 0.00249 0.00000 0.00083 0.00085 2.53543 R17 2.63072 -0.00720 0.00000 -0.00639 -0.00636 2.62435 R18 2.04232 0.00175 0.00000 0.00188 0.00188 2.04420 R19 2.59491 -0.04859 0.00000 -0.04204 -0.04204 2.55287 R20 2.55049 0.03135 0.00000 0.02550 0.02547 2.57596 R21 4.26468 -0.02386 0.00000 -0.04941 -0.04941 4.21527 R22 2.75990 -0.02536 0.00000 -0.02656 -0.02657 2.73334 R23 2.70570 -0.01798 0.00000 -0.01561 -0.01563 2.69007 R24 2.31266 0.02608 0.00000 0.01346 0.01346 2.32612 R25 2.66337 0.00426 0.00000 0.00349 0.00349 2.66687 R26 1.93222 -0.00637 0.00000 -0.00597 -0.00597 1.92625 R27 2.58919 0.00464 0.00000 0.00329 0.00329 2.59248 R28 2.49239 0.03134 0.00000 0.02260 0.02260 2.51500 R29 2.58626 -0.04215 0.00000 -0.03551 -0.03551 2.55076 R30 1.92814 -0.00893 0.00000 -0.00832 -0.00832 1.91982 R31 1.92779 -0.01033 0.00000 -0.00962 -0.00962 1.91817 R32 2.46923 0.03089 0.00000 0.02177 0.02177 2.49099 R33 2.06135 0.00035 0.00000 0.00039 0.00039 2.06174 R34 2.89472 -0.00617 0.00000 -0.00685 -0.00701 2.88772 R35 2.76799 -0.02706 0.00000 -0.02894 -0.02894 2.73905 R36 2.06709 0.00021 0.00000 0.00023 0.00023 2.06732 R37 2.06342 -0.00050 0.00000 -0.00055 -0.00055 2.06287 R38 3.05036 0.00793 0.00000 0.00690 0.00690 3.05727 R39 4.00158 0.00027 0.00000 0.00049 0.00049 4.00207 R40 3.94427 0.00614 0.00000 0.01069 0.01069 3.95496 R41 3.91827 0.02154 0.00000 0.03687 0.03687 3.95514 R42 1.93769 -0.00288 0.00000 -0.00272 -0.00272 1.93497 R43 1.93503 -0.00164 0.00000 -0.00154 -0.00154 1.93349 R44 1.93226 0.00595 0.00000 0.00557 0.00557 1.93784 R45 1.93574 -0.00237 0.00000 -0.00223 -0.00223 1.93351 R46 1.95187 0.00230 0.00000 0.00222 0.00222 1.95409 R47 1.93795 -0.00230 0.00000 -0.00217 -0.00217 1.93578 R48 1.93995 0.00041 0.00000 0.00038 0.00038 1.94033 R49 1.93440 0.00252 0.00000 0.00237 0.00237 1.93677 R50 1.94075 -0.00010 0.00000 -0.00010 -0.00010 1.94066 R51 2.90989 -0.00737 0.00000 -0.00515 -0.00515 2.90474 R52 2.89843 -0.00415 0.00000 -0.00284 -0.00284 2.89560 R53 2.94297 0.03634 0.00000 0.02681 0.02681 2.96978 R54 2.79088 -0.02444 0.00000 -0.02687 -0.02687 2.76401 R55 2.05633 0.00118 0.00000 0.00129 0.00129 2.05763 R56 2.06398 -0.00062 0.00000 -0.00069 -0.00069 2.06329 R57 2.07097 -0.00222 0.00000 -0.00248 -0.00248 2.06849 R58 2.79507 -0.02919 0.00000 -0.03224 -0.03224 2.76282 R59 2.06794 -0.00116 0.00000 -0.00130 -0.00130 2.06664 R60 2.06850 -0.00176 0.00000 -0.00196 -0.00196 2.06654 R61 2.08816 -0.00913 0.00000 -0.01040 -0.01040 2.07776 A1 1.95474 0.02291 0.00000 0.04082 0.04078 1.99552 A2 1.95544 0.00448 0.00000 0.00611 0.00601 1.96145 A3 1.93357 0.00100 0.00000 0.00214 0.00205 1.93562 A4 1.80516 -0.00805 0.00000 -0.01495 -0.01536 1.78979 A5 2.00623 -0.00698 0.00000 -0.01216 -0.01259 1.99364 A6 1.79909 -0.01716 0.00000 -0.02880 -0.02911 1.76998 A7 2.18919 0.05741 0.00000 0.07799 0.07799 2.26718 A8 1.90564 0.02781 0.00000 0.04106 0.04101 1.94665 A9 1.91448 0.02218 0.00000 0.02824 0.02755 1.94202 A10 1.87147 -0.07577 0.00000 -0.11340 -0.11324 1.75823 A11 1.90506 -0.00696 0.00000 -0.00145 -0.00252 1.90253 A12 1.94667 0.01755 0.00000 0.02570 0.02595 1.97262 A13 1.92017 0.01508 0.00000 0.01937 0.01910 1.93927 A14 1.90708 0.02910 0.00000 0.05890 0.05950 1.96658 A15 1.92660 -0.02365 0.00000 -0.04896 -0.04914 1.87747 A16 1.98276 -0.02193 0.00000 -0.04070 -0.04110 1.94166 A17 1.87572 -0.00180 0.00000 0.00143 0.00182 1.87754 A18 1.93858 -0.00259 0.00000 0.00123 0.00139 1.93996 A19 1.82919 0.02032 0.00000 0.02665 0.02558 1.85477 A20 1.93453 -0.01612 0.00000 -0.02021 -0.01929 1.91524 A21 1.94323 0.01033 0.00000 0.02454 0.02476 1.96799 A22 1.85963 -0.02082 0.00000 -0.04215 -0.04228 1.81736 A23 1.87788 0.00591 0.00000 0.00436 0.00367 1.88155 A24 1.81954 0.01946 0.00000 0.04233 0.04266 1.86220 A25 1.94727 -0.00656 0.00000 -0.01034 -0.01015 1.93711 A26 2.01527 -0.00832 0.00000 -0.01826 -0.01892 1.99635 A27 2.28045 -0.04665 0.00000 -0.06297 -0.06300 2.21745 A28 2.14196 0.03513 0.00000 0.04822 0.04810 2.19006 A29 1.86021 0.01132 0.00000 0.01413 0.01411 1.87432 A30 2.14246 0.00167 0.00000 0.00365 0.00353 2.14599 A31 1.97022 -0.00180 0.00000 -0.00519 -0.00527 1.96495 A32 2.16893 -0.00032 0.00000 0.00018 0.00009 2.16903 A33 1.83645 0.00293 0.00000 0.00432 0.00430 1.84074 A34 2.10200 -0.01421 0.00000 -0.01961 -0.01959 2.08241 A35 2.34108 0.01116 0.00000 0.01493 0.01494 2.35601 A36 2.32462 0.00107 0.00000 -0.00100 -0.00102 2.32359 A37 1.91329 -0.00249 0.00000 -0.00089 -0.00096 1.91233 A38 2.04516 0.00151 0.00000 0.00214 0.00210 2.04726 A39 2.21804 0.01168 0.00000 0.01586 0.01587 2.23391 A40 1.96757 -0.00735 0.00000 -0.01004 -0.01005 1.95752 A41 2.09720 -0.00436 0.00000 -0.00592 -0.00592 2.09128 A42 1.99992 -0.00503 0.00000 -0.00701 -0.00702 1.99290 A43 2.18041 0.00750 0.00000 0.00957 0.00957 2.18999 A44 2.10184 -0.00251 0.00000 -0.00265 -0.00266 2.09918 A45 2.11342 -0.00905 0.00000 -0.01180 -0.01181 2.10161 A46 2.13181 0.00118 0.00000 0.00060 0.00061 2.13242 A47 2.03794 0.00788 0.00000 0.01121 0.01120 2.04915 A48 2.07349 -0.00364 0.00000 -0.00630 -0.00630 2.06720 A49 2.17106 -0.00031 0.00000 -0.00054 -0.00054 2.17052 A50 2.03854 0.00395 0.00000 0.00682 0.00682 2.04535 A51 2.01598 -0.01007 0.00000 -0.01277 -0.01276 2.00322 A52 1.84412 -0.00976 0.00000 -0.01178 -0.01177 1.83235 A53 2.21421 0.00254 0.00000 0.00134 0.00133 2.21554 A54 2.22379 0.00718 0.00000 0.01033 0.01034 2.23413 A55 1.96964 0.00664 0.00000 0.00495 0.00434 1.97398 A56 1.78449 -0.01766 0.00000 -0.02738 -0.02702 1.75747 A57 1.92680 0.00146 0.00000 0.00586 0.00612 1.93291 A58 1.96434 -0.00387 0.00000 -0.01197 -0.01229 1.95205 A59 1.92506 -0.00372 0.00000 -0.00192 -0.00180 1.92326 A60 1.88799 0.01714 0.00000 0.03054 0.03051 1.91849 A61 1.76576 0.00612 0.00000 0.01214 0.01231 1.77807 A62 1.93031 -0.00328 0.00000 -0.00513 -0.00498 1.92534 A63 2.00915 -0.00208 0.00000 -0.00538 -0.00576 2.00339 A64 1.83009 -0.00722 0.00000 -0.01745 -0.01764 1.81244 A65 2.00283 0.00390 0.00000 0.01172 0.01184 2.01467 A66 1.91400 0.00205 0.00000 0.00306 0.00314 1.91714 A67 2.16638 -0.02649 0.00000 -0.03598 -0.03598 2.13039 A68 1.58264 -0.00596 0.00000 -0.01375 -0.01380 1.56884 A69 1.66026 -0.00968 0.00000 -0.01740 -0.01743 1.64283 A70 1.55895 0.00376 0.00000 0.00943 0.00939 1.56834 A71 1.48133 0.01198 0.00000 0.02208 0.02208 1.50341 A72 1.93728 0.00176 0.00000 0.00326 0.00326 1.94053 A73 1.96959 -0.00013 0.00000 0.00004 0.00000 1.96959 A74 2.01222 -0.01042 0.00000 -0.01864 -0.01861 1.99361 A75 1.84620 -0.00063 0.00000 0.00023 0.00014 1.84634 A76 1.88386 0.00630 0.00000 0.01039 0.01044 1.89429 A77 1.80262 0.00414 0.00000 0.00657 0.00658 1.80920 A78 1.93740 0.00026 0.00000 0.00014 0.00019 1.93759 A79 1.96953 -0.00868 0.00000 -0.01551 -0.01553 1.95400 A80 1.98051 0.00081 0.00000 0.00212 0.00206 1.98257 A81 1.81539 0.00234 0.00000 0.00242 0.00253 1.81792 A82 1.87332 -0.00135 0.00000 -0.00131 -0.00132 1.87200 A83 1.87774 0.00717 0.00000 0.01298 0.01289 1.89063 A84 1.93386 0.00128 0.00000 0.00222 0.00222 1.93608 A85 2.01492 -0.00111 0.00000 -0.00203 -0.00203 2.01290 A86 1.96113 0.00020 0.00000 0.00044 0.00044 1.96157 A87 1.83543 -0.00029 0.00000 -0.00067 -0.00067 1.83476 A88 1.87400 -0.00080 0.00000 -0.00118 -0.00118 1.87282 A89 1.83425 0.00064 0.00000 0.00110 0.00110 1.83535 A90 1.96521 -0.00665 0.00000 -0.01056 -0.01144 1.95378 A91 1.98147 -0.01010 0.00000 -0.01769 -0.01898 1.96249 A92 1.78140 -0.02096 0.00000 -0.04281 -0.04435 1.73705 A93 1.69801 0.06063 0.00000 0.10806 0.10800 1.80601 A94 2.00583 -0.00982 0.00000 -0.01462 -0.01542 1.99041 A95 2.04301 -0.01252 0.00000 -0.02070 -0.02192 2.02109 A96 2.20335 -0.02688 0.00000 -0.03651 -0.03651 2.16683 A97 1.80391 0.00794 0.00000 0.01380 0.01375 1.81767 A98 1.90130 0.00043 0.00000 0.00041 0.00039 1.90168 A99 1.86686 0.00543 0.00000 0.00958 0.00954 1.87640 A100 1.98749 -0.00591 0.00000 -0.01074 -0.01076 1.97672 A101 1.94152 -0.00234 0.00000 -0.00321 -0.00330 1.93822 A102 1.95244 -0.00374 0.00000 -0.00668 -0.00671 1.94573 A103 2.18578 -0.02337 0.00000 -0.03174 -0.03174 2.15404 A104 1.88084 0.00351 0.00000 0.00641 0.00638 1.88722 A105 1.90630 0.00257 0.00000 0.00398 0.00396 1.91026 A106 1.81707 0.00497 0.00000 0.00866 0.00863 1.82571 A107 1.94571 -0.00374 0.00000 -0.00664 -0.00666 1.93905 A108 1.92103 0.00058 0.00000 0.00215 0.00210 1.92313 A109 1.98577 -0.00669 0.00000 -0.01243 -0.01245 1.97332 A110 3.14159 0.00230 0.00000 0.00467 0.00466 3.14625 A111 3.04028 0.01574 0.00000 0.03150 0.03147 3.07175 A112 3.14159 -0.00134 0.00000 -0.00457 -0.00461 3.13699 A113 3.06713 0.00717 0.00000 0.02363 0.02370 3.09083 D1 1.15564 -0.01498 0.00000 -0.03060 -0.03058 1.12506 D2 -3.01910 0.00984 0.00000 0.01227 0.01199 -3.00711 D3 -0.92391 -0.00818 0.00000 -0.01906 -0.01880 -0.94271 D4 0.72193 0.00950 0.00000 0.01666 0.01661 0.73855 D5 -1.51567 -0.01736 0.00000 -0.03174 -0.03151 -1.54717 D6 2.81660 0.00542 0.00000 0.00840 0.00821 2.82480 D7 1.19742 0.01222 0.00000 0.02500 0.02589 1.22330 D8 -0.88944 -0.00959 0.00000 -0.01526 -0.01586 -0.90530 D9 -2.97419 0.00435 0.00000 0.01220 0.01192 -2.96227 D10 -2.82983 -0.00381 0.00000 -0.00997 -0.00971 -2.83954 D11 -0.77066 -0.00240 0.00000 -0.00154 -0.00246 -0.77312 D12 1.27800 -0.00697 0.00000 -0.02752 -0.02643 1.25157 D13 -0.74437 -0.00731 0.00000 -0.01623 -0.01626 -0.76062 D14 1.31480 -0.00590 0.00000 -0.00780 -0.00900 1.30580 D15 -2.91973 -0.01047 0.00000 -0.03378 -0.03298 -2.95270 D16 1.37227 0.00588 0.00000 0.01227 0.01239 1.38466 D17 -2.85174 0.00729 0.00000 0.02071 0.01964 -2.83210 D18 -0.80308 0.00272 0.00000 -0.00527 -0.00433 -0.80741 D19 1.98182 -0.03559 0.00000 -0.09050 -0.09088 1.89094 D20 -2.22304 -0.01492 0.00000 -0.04623 -0.04628 -2.26932 D21 -0.15948 -0.00860 0.00000 -0.03084 -0.03068 -0.19016 D22 0.50499 0.02098 0.00000 0.05712 0.05730 0.56229 D23 -1.60946 0.03326 0.00000 0.08603 0.08629 -1.52317 D24 2.66816 0.02208 0.00000 0.06268 0.06284 2.73099 D25 -1.65332 0.00094 0.00000 0.00871 0.00880 -1.64452 D26 2.51542 0.01322 0.00000 0.03762 0.03778 2.55320 D27 0.50985 0.00203 0.00000 0.01427 0.01433 0.52419 D28 2.60945 -0.00699 0.00000 -0.00836 -0.00858 2.60087 D29 0.49500 0.00529 0.00000 0.02055 0.02041 0.51541 D30 -1.51056 -0.00590 0.00000 -0.00280 -0.00304 -1.51360 D31 1.88874 0.00755 0.00000 0.02983 0.02967 1.91841 D32 -2.42106 0.02409 0.00000 0.06855 0.06807 -2.35298 D33 -0.25006 0.00531 0.00000 0.02443 0.02405 -0.22601 D34 1.53103 -0.02768 0.00000 -0.08595 -0.08531 1.44571 D35 -1.56969 -0.02074 0.00000 -0.06372 -0.06319 -1.63288 D36 -2.69531 -0.01606 0.00000 -0.05694 -0.05705 -2.75236 D37 0.48715 -0.00913 0.00000 -0.03471 -0.03492 0.45223 D38 -0.55277 -0.01522 0.00000 -0.05023 -0.05061 -0.60337 D39 2.62970 -0.00828 0.00000 -0.02801 -0.02848 2.60122 D40 0.55272 0.00261 0.00000 -0.00336 -0.00363 0.54910 D41 -1.37929 0.00898 0.00000 0.01231 0.01216 -1.36713 D42 2.72267 0.01057 0.00000 0.01667 0.01652 2.73920 D43 -1.58358 -0.01009 0.00000 -0.03034 -0.03053 -1.61412 D44 2.76759 -0.00372 0.00000 -0.01467 -0.01474 2.75284 D45 0.58637 -0.00213 0.00000 -0.01031 -0.01038 0.57599 D46 2.62646 -0.02480 0.00000 -0.06520 -0.06537 2.56108 D47 0.69444 -0.01843 0.00000 -0.04953 -0.04958 0.64486 D48 -1.48678 -0.01684 0.00000 -0.04517 -0.04522 -1.53200 D49 -0.03642 -0.00088 0.00000 -0.00088 -0.00135 -0.03776 D50 -3.12010 0.00736 0.00000 0.02419 0.02355 -3.09655 D51 3.06930 -0.00627 0.00000 -0.01942 -0.01922 3.05008 D52 -0.01439 0.00196 0.00000 0.00565 0.00568 -0.00871 D53 3.10502 -0.00535 0.00000 -0.01400 -0.01473 3.09029 D54 -0.08337 -0.00597 0.00000 -0.01630 -0.01687 -0.10024 D55 -0.00422 0.00154 0.00000 0.00547 0.00560 0.00137 D56 3.09057 0.00092 0.00000 0.00317 0.00346 3.09403 D57 0.02765 -0.00526 0.00000 -0.01527 -0.01525 0.01240 D58 3.08983 -0.00577 0.00000 -0.01815 -0.01798 3.07185 D59 -3.05501 0.00305 0.00000 0.01011 0.00991 -3.04511 D60 0.00717 0.00254 0.00000 0.00724 0.00718 0.01434 D61 3.12990 -0.00060 0.00000 -0.00132 -0.00119 3.12872 D62 -0.02925 0.00586 0.00000 0.01796 0.01815 -0.01110 D63 0.08375 0.00186 0.00000 0.00463 0.00470 0.08846 D64 -3.07540 0.00832 0.00000 0.02391 0.02404 -3.05136 D65 0.61175 -0.01046 0.00000 -0.03472 -0.03473 0.57701 D66 -2.60431 -0.00315 0.00000 -0.01063 -0.01071 -2.61502 D67 -2.63670 -0.01223 0.00000 -0.04003 -0.03992 -2.67663 D68 0.43043 -0.00492 0.00000 -0.01593 -0.01590 0.41453 D69 -1.58507 -0.00235 0.00000 -0.00789 -0.00790 -1.59297 D70 0.49853 -0.00337 0.00000 -0.01085 -0.01085 0.48768 D71 2.60176 -0.00319 0.00000 -0.00990 -0.00990 2.59186 D72 1.44966 -0.00423 0.00000 -0.01464 -0.01467 1.43500 D73 -2.74992 -0.00525 0.00000 -0.01760 -0.01762 -2.76754 D74 -0.64669 -0.00507 0.00000 -0.01666 -0.01667 -0.66336 D75 -0.10841 0.00450 0.00000 0.01334 0.01339 -0.09503 D76 3.06277 0.00602 0.00000 0.01736 0.01745 3.08023 D77 3.05177 -0.00232 0.00000 -0.00705 -0.00708 3.04468 D78 -0.06023 -0.00080 0.00000 -0.00302 -0.00302 -0.06325 D79 0.02149 -0.00514 0.00000 -0.01537 -0.01532 0.00616 D80 -3.07296 -0.00434 0.00000 -0.01273 -0.01283 -3.08579 D81 -3.13449 0.00016 0.00000 0.00040 0.00052 -3.13397 D82 0.05424 0.00096 0.00000 0.00304 0.00302 0.05726 D83 3.13003 0.00004 0.00000 0.00001 0.00004 3.13007 D84 0.03688 0.00092 0.00000 0.00250 0.00254 0.03942 D85 0.01574 0.00113 0.00000 0.00330 0.00330 0.01905 D86 -3.07740 0.00201 0.00000 0.00579 0.00581 -3.07160 D87 -3.13319 -0.00081 0.00000 -0.00228 -0.00229 -3.13548 D88 0.00311 -0.00018 0.00000 -0.00043 -0.00044 0.00267 D89 0.05950 0.00016 0.00000 0.00043 0.00044 0.05993 D90 -3.08739 0.00079 0.00000 0.00227 0.00228 -3.08510 D91 -3.13072 0.00057 0.00000 0.00167 0.00168 -3.12904 D92 -0.00440 0.00014 0.00000 0.00042 0.00043 -0.00397 D93 0.01589 -0.00001 0.00000 -0.00005 -0.00005 0.01583 D94 -3.14097 -0.00044 0.00000 -0.00130 -0.00130 3.14091 D95 -0.01735 -0.00018 0.00000 -0.00057 -0.00062 -0.01796 D96 3.11917 0.00037 0.00000 0.00113 0.00111 3.12028 D97 -3.09763 0.00123 0.00000 0.00287 0.00277 -3.09486 D98 -0.01278 0.00001 0.00000 -0.00056 -0.00049 -0.01327 D99 -0.61830 0.00179 0.00000 -0.00295 -0.00296 -0.62126 D100 1.38969 -0.00190 0.00000 -0.00983 -0.00980 1.37990 D101 -2.79253 -0.00208 0.00000 -0.01129 -0.01136 -2.80389 D102 -2.73640 0.00674 0.00000 0.01415 0.01393 -2.72247 D103 -0.72841 0.00305 0.00000 0.00726 0.00710 -0.72131 D104 1.37255 0.00287 0.00000 0.00581 0.00553 1.37809 D105 1.41546 0.00201 0.00000 0.00307 0.00299 1.41845 D106 -2.85973 -0.00168 0.00000 -0.00382 -0.00385 -2.86358 D107 -0.75877 -0.00186 0.00000 -0.00528 -0.00541 -0.76418 D108 -1.58768 -0.00447 0.00000 -0.00267 -0.00230 -1.58998 D109 0.60098 0.00243 0.00000 0.00652 0.00641 0.60740 D110 2.75622 0.00657 0.00000 0.01059 0.01033 2.76656 D111 1.66076 0.03092 0.00000 0.05472 0.05428 1.71503 D112 -0.24753 -0.03433 0.00000 -0.06256 -0.06188 -0.30940 D113 -2.46232 0.00200 0.00000 0.00384 0.00361 -2.45872 D114 1.36343 0.00052 0.00000 0.00029 0.00041 1.36384 D115 -2.85080 0.00084 0.00000 0.00286 0.00283 -2.84797 D116 -0.78521 -0.00140 0.00000 -0.00207 -0.00200 -0.78720 D117 -1.77816 -0.00098 0.00000 -0.00460 -0.00442 -1.78258 D118 0.29079 -0.00065 0.00000 -0.00203 -0.00199 0.28880 D119 2.35639 -0.00290 0.00000 -0.00696 -0.00682 2.34957 D120 -0.89607 -0.00157 0.00000 -0.00512 -0.00517 -0.90124 D121 1.11714 -0.00201 0.00000 -0.00490 -0.00519 1.11194 D122 -2.97545 -0.00563 0.00000 -0.01482 -0.01489 -2.99034 D123 1.13230 0.00364 0.00000 0.00921 0.00932 1.14162 D124 -3.13768 0.00321 0.00000 0.00942 0.00930 -3.12838 D125 -0.94708 -0.00041 0.00000 -0.00049 -0.00040 -0.94748 D126 -3.07050 0.00104 0.00000 0.00005 0.00007 -3.07042 D127 -1.05729 0.00061 0.00000 0.00027 0.00005 -1.05724 D128 1.13330 -0.00301 0.00000 -0.00965 -0.00964 1.12366 D129 -2.27240 -0.00084 0.00000 -0.00184 -0.00185 -2.27425 D130 -0.24239 -0.00326 0.00000 -0.00857 -0.00834 -0.25074 D131 1.89935 0.00015 0.00000 -0.00173 -0.00173 1.89762 D132 0.86919 0.00050 0.00000 0.00274 0.00276 0.87195 D133 2.89920 -0.00192 0.00000 -0.00400 -0.00374 2.89546 D134 -1.24225 0.00149 0.00000 0.00284 0.00288 -1.23937 D135 -2.19682 0.00757 0.00000 0.02509 0.02514 -2.17168 D136 -0.11322 0.00739 0.00000 0.02447 0.02451 -0.08870 D137 1.99001 0.00756 0.00000 0.02475 0.02480 2.01481 D138 1.01923 0.00040 0.00000 0.00146 0.00143 1.02067 D139 3.10284 0.00021 0.00000 0.00084 0.00081 3.10365 D140 -1.07712 0.00039 0.00000 0.00112 0.00109 -1.07602 D141 3.05321 -0.00281 0.00000 -0.00564 -0.00541 3.04780 D142 -1.09744 -0.03068 0.00000 -0.05587 -0.05534 -1.15278 D143 0.87883 0.03386 0.00000 0.06251 0.06175 0.94058 D144 -2.79888 0.00153 0.00000 0.00270 0.00275 -2.79613 D145 -0.67977 -0.00079 0.00000 -0.00205 -0.00205 -0.68182 D146 1.43357 -0.00185 0.00000 -0.00422 -0.00428 1.42929 D147 -1.19885 0.00262 0.00000 0.00626 0.00629 -1.19256 D148 0.91756 0.00171 0.00000 0.00442 0.00442 0.92198 D149 3.04448 -0.00202 0.00000 -0.00325 -0.00328 3.04120 Item Value Threshold Converged? Maximum Force 0.075772 0.000450 NO RMS Force 0.013797 0.000300 NO Maximum Displacement 2.411221 0.001800 NO RMS Displacement 0.517137 0.001200 NO Predicted change in Energy=-8.574239D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:05:15 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 19.700342 14.908888 -0.201310 2 8 0 21.001999 14.431048 0.430445 3 8 0 18.489942 14.861645 0.735136 4 8 0 19.757219 16.471321 -0.624288 5 6 0 20.582969 17.136717 -1.607617 6 1 0 20.293452 16.862657 -2.627187 7 1 0 21.642913 16.900490 -1.461948 8 6 0 20.293902 18.605906 -1.276470 9 1 0 20.579346 19.284407 -2.085170 10 8 0 18.873845 18.735968 -1.080871 11 6 0 18.600719 18.937293 0.274759 12 1 0 18.250202 19.951999 0.490053 13 7 0 17.454670 18.017714 0.556875 14 6 0 17.519592 16.706670 0.834507 15 1 0 18.449262 16.153824 0.850269 16 7 0 16.299267 16.147573 0.986828 17 6 0 15.408037 17.157871 0.779082 18 6 0 13.962879 17.218117 0.783103 19 8 0 13.166008 16.287178 0.899434 20 7 0 13.484353 18.531207 0.587093 21 1 0 12.467982 18.607653 0.573878 22 6 0 14.264116 19.638170 0.366489 23 7 0 13.704573 20.834293 0.200845 24 1 0 14.309741 21.631848 0.028281 25 1 0 12.704486 21.006742 0.221282 26 7 0 15.611055 19.569359 0.311814 27 6 0 16.111084 18.365500 0.507474 28 6 0 20.957302 19.021497 0.063658 29 1 0 21.894790 18.498200 0.257601 30 6 0 19.866663 18.620941 1.056225 31 1 0 19.989797 17.538670 1.157812 32 1 0 19.929038 19.094730 2.037692 33 8 0 21.165513 20.455138 0.110651 34 78 0 16.139830 13.947940 1.321300 35 7 0 17.972773 13.980522 2.381656 36 7 0 14.272776 13.788770 0.389152 37 7 0 16.003245 11.882544 1.631150 38 1 0 15.902588 11.383732 0.739339 39 1 0 16.814116 11.453072 2.087714 40 1 0 15.199010 11.627146 2.216476 41 1 0 13.611871 13.274369 0.976921 42 1 0 13.827128 14.712319 0.255998 43 1 0 14.306484 13.313678 -0.517756 44 1 0 17.843229 14.334368 3.333742 45 1 0 18.389014 13.051498 2.484189 46 1 0 18.711611 14.528189 1.928063 47 15 0 22.538691 21.140762 -0.400906 48 8 0 22.408431 21.690411 -1.830474 49 8 0 23.689868 20.135216 -0.508452 50 8 0 22.700779 22.250893 0.699580 51 6 0 23.861574 23.133845 0.810463 52 1 0 23.821233 23.498934 1.835487 53 1 0 24.765089 22.561057 0.592053 54 1 0 23.722836 23.951508 0.096095 55 8 0 19.464028 14.212211 -1.605460 56 6 0 19.713241 12.792873 -1.852196 57 1 0 20.792221 12.622575 -1.799217 58 1 0 19.183197 12.194934 -1.105598 59 1 0 19.351977 12.621915 -2.876486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1441171 0.0519660 0.0412492 Leave Link 202 at Mon Dec 8 19:05:15 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4703.0059196948 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:05:15 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= 19306 NPrTT= 120500 LenC2= 14998 LenP2D= 49935. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.40D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 561 561 562 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:05:16 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:05:16 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.421981 -0.283957 -0.902535 Rot= 0.999948 -0.004630 0.007486 -0.005053 Ang= -1.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.12490634798 Leave Link 401 at Mon Dec 8 19:05:17 2025, MaxMem= 4026531840 cpu: 34.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2464.82156382118 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2464.82156382118 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-01 BMatP= 2.47D-01 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=3.11D-03 MaxDP=2.05D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-03 CP: 9.79D-01 E= -2463.66567656642 Delta-E= 1.155887254766 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2464.82156382118 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 4.68D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D+00 BMatP= 2.47D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D+00 0.973D-01 Coeff: 0.903D+00 0.973D-01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.03D-03 MaxDP=1.22D-01 DE= 1.16D+00 OVMax= 4.10D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-03 CP: 9.97D-01 2.68D-01 E= -2465.14270790968 Delta-E= -1.477031343265 Rises=F Damp=F DIIS: error= 8.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.14270790968 IErMin= 3 ErrMin= 8.49D-03 ErrMax= 8.49D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.09D-02 BMatP= 2.47D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-01 0.147D+00 0.773D+00 Coeff: 0.798D-01 0.147D+00 0.773D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=8.67D-04 MaxDP=5.64D-02 DE=-1.48D+00 OVMax= 1.31D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.71D-04 CP: 9.93D-01 3.85D-01 7.78D-01 E= -2465.18938664716 Delta-E= -0.046678737474 Rises=F Damp=F DIIS: error= 7.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.18938664716 IErMin= 4 ErrMin= 7.52D-03 ErrMax= 7.52D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-02 BMatP= 9.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.828D-01 0.491D+00 0.447D+00 Coeff: -0.209D-01 0.828D-01 0.491D+00 0.447D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=4.73D-04 MaxDP=2.77D-02 DE=-4.67D-02 OVMax= 8.06D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-04 CP: 9.93D-01 4.14D-01 8.42D-01 5.63D-01 E= -2465.21653254533 Delta-E= -0.027145898174 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.21653254533 IErMin= 5 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.57D-03 BMatP= 3.53D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.139D-01 0.170D+00 0.254D+00 0.573D+00 Coeff: -0.105D-01 0.139D-01 0.170D+00 0.254D+00 0.573D+00 Gap= -0.005 Goal= None Shift= 0.000 RMSDP=3.09D-03 MaxDP=4.20D-01 DE=-2.71D-02 OVMax= 8.73D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-03 CP: 9.96D-01 2.38D-01 9.82D-01 -7.27D-01 -2.87D+00 E= -2464.46082852797 Delta-E= 0.755704017360 Rises=F Damp=F DIIS: error= 3.31D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2465.21653254533 IErMin= 5 ErrMin= 1.57D-03 ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-01 BMatP= 3.57D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.136D-01 0.151D+00 0.232D+00 0.594D+00 0.198D-01 Coeff: -0.108D-01 0.136D-01 0.151D+00 0.232D+00 0.594D+00 0.198D-01 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=2.88D-03 MaxDP=3.93D-01 DE= 7.56D-01 OVMax= 8.16D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 9.94D-01 3.68D-01 8.79D-01 5.06D-01 3.32D-01 CP: 3.73D-02 E= -2465.21946518989 Delta-E= -0.758636661925 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.21946518989 IErMin= 7 ErrMin= 7.32D-04 ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.02D-04 BMatP= 3.57D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02-0.110D-02 0.361D-01 0.895D-01 0.362D+00-0.400D-02 Coeff-Com: 0.522D+00 Coeff: -0.392D-02-0.110D-02 0.361D-01 0.895D-01 0.362D+00-0.400D-02 Coeff: 0.522D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=9.18D-05 MaxDP=6.86D-03 DE=-7.59D-01 OVMax= 2.45D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 6.13D-05 CP: 9.94D-01 3.64D-01 8.88D-01 4.69D-01 3.80D-01 CP: 5.21D-02 1.22D+00 E= -2465.21918730748 Delta-E= 0.000277882416 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.21946518989 IErMin= 7 ErrMin= 7.32D-04 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.09D-04 BMatP= 7.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02-0.124D-02 0.232D-01 0.632D-01 0.267D+00-0.141D-01 Coeff-Com: 0.414D+00 0.251D+00 Coeff: -0.271D-02-0.124D-02 0.232D-01 0.632D-01 0.267D+00-0.141D-01 Coeff: 0.414D+00 0.251D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=2.51D-03 DE= 2.78D-04 OVMax= 6.47D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.75D-06 CP: 9.94D-01 3.66D-01 8.86D-01 4.81D-01 4.06D-01 CP: 4.83D-02 1.16D+00 8.93D-01 E= -2465.21949944999 Delta-E= -0.000312142515 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.21949944999 IErMin= 7 ErrMin= 7.32D-04 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-04 BMatP= 7.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02-0.574D-03 0.196D-01 0.530D-01 0.224D+00-0.156D-01 Coeff-Com: 0.303D+00-0.232D+00 0.651D+00 Coeff: -0.240D-02-0.574D-03 0.196D-01 0.530D-01 0.224D+00-0.156D-01 Coeff: 0.303D+00-0.232D+00 0.651D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=1.73D-03 DE=-3.12D-04 OVMax= 7.03D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 9.94D-01 3.69D-01 8.85D-01 4.89D-01 4.50D-01 CP: 4.63D-02 1.13D+00 9.43D-01 1.54D+00 E= -2465.21975631647 Delta-E= -0.000256866476 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.21975631647 IErMin= 7 ErrMin= 7.32D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-04 BMatP= 5.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.186D-02 0.370D-02 0.589D-02 0.308D-01-0.630D-02 Coeff-Com: -0.202D+00-0.248D+01 0.734D+00 0.291D+01 Coeff: -0.337D-03 0.186D-02 0.370D-02 0.589D-02 0.308D-01-0.630D-02 Coeff: -0.202D+00-0.248D+01 0.734D+00 0.291D+01 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.85D-02 DE=-2.57D-04 OVMax= 6.12D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 2.98D-05 CP: 9.94D-01 3.92D-01 8.65D-01 5.83D-01 7.42D-01 CP: 1.94D-02 5.98D-01 5.15D-01 3.00D+00 3.00D+00 E= -2465.22038274907 Delta-E= -0.000626432598 Rises=F Damp=F DIIS: error= 5.00D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.22038274907 IErMin=11 ErrMin= 5.00D-04 ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-05 BMatP= 3.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03 0.666D-03-0.151D-02-0.168D-02 0.109D-01-0.376D-03 Coeff-Com: -0.126D+00-0.148D+01 0.278D+00 0.195D+01 0.362D+00 Coeff: 0.130D-03 0.666D-03-0.151D-02-0.168D-02 0.109D-01-0.376D-03 Coeff: -0.126D+00-0.148D+01 0.278D+00 0.195D+01 0.362D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.29D-03 DE=-6.26D-04 OVMax= 4.29D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 7.38D-06 CP: 9.94D-01 3.91D-01 8.67D-01 5.76D-01 7.43D-01 CP: 2.17D-02 6.46D-01 5.91D-01 3.00D+00 3.00D+00 CP: 8.73D-01 E= -2465.22043436367 Delta-E= -0.000051614606 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.22043436367 IErMin=12 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-05 BMatP= 7.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.648D-05-0.235D-02-0.179D-02 0.826D-02 0.683D-04 Coeff-Com: -0.530D-01-0.718D+00 0.204D+00 0.989D+00 0.166D+00 0.408D+00 Coeff: 0.141D-03-0.648D-05-0.235D-02-0.179D-02 0.826D-02 0.683D-04 Coeff: -0.530D-01-0.718D+00 0.204D+00 0.989D+00 0.166D+00 0.408D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.16D-03 DE=-5.16D-05 OVMax= 7.63D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 9.94D-01 3.88D-01 8.69D-01 5.65D-01 7.08D-01 CP: 2.47D-02 7.16D-01 6.45D-01 3.00D+00 3.00D+00 CP: 7.21D-01 6.37D-01 E= -2465.22049738998 Delta-E= -0.000063026302 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.22049738998 IErMin=13 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-05 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.101D-03-0.181D-02-0.170D-02 0.133D-02 0.380D-04 Coeff-Com: -0.264D-01-0.344D+00 0.154D+00 0.460D+00 0.426D-01 0.107D+00 Coeff-Com: 0.609D+00 Coeff: 0.116D-03-0.101D-03-0.181D-02-0.170D-02 0.133D-02 0.380D-04 Coeff: -0.264D-01-0.344D+00 0.154D+00 0.460D+00 0.426D-01 0.107D+00 Coeff: 0.609D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.13D-03 DE=-6.30D-05 OVMax= 3.95D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 8.19D-07 CP: 9.94D-01 3.87D-01 8.70D-01 5.60D-01 6.91D-01 CP: 2.64D-02 7.54D-01 6.76D-01 3.00D+00 3.00D+00 CP: 6.54D-01 5.47D-01 1.25D+00 E= -2465.22051307359 Delta-E= -0.000015683616 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.22051307359 IErMin=14 ErrMin= 8.10D-05 ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-04-0.316D-04-0.530D-03-0.683D-03-0.222D-02 0.722D-05 Coeff-Com: -0.575D-02-0.575D-01 0.706D-01 0.516D-01-0.227D-01-0.145D+00 Coeff-Com: 0.330D+00 0.782D+00 Coeff: 0.400D-04-0.316D-04-0.530D-03-0.683D-03-0.222D-02 0.722D-05 Coeff: -0.575D-02-0.575D-01 0.706D-01 0.516D-01-0.227D-01-0.145D+00 Coeff: 0.330D+00 0.782D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=9.32D-06 MaxDP=8.44D-04 DE=-1.57D-05 OVMax= 2.89D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 9.94D-01 3.85D-01 8.71D-01 5.56D-01 6.79D-01 CP: 2.77D-02 7.82D-01 7.04D-01 3.00D+00 3.00D+00 CP: 6.12D-01 4.87D-01 1.52D+00 1.01D+00 E= -2465.22051714616 Delta-E= -0.000004072569 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.22051714616 IErMin=15 ErrMin= 8.56D-06 ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.42D-08 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04 0.112D-04-0.171D-03-0.325D-03-0.161D-02-0.213D-06 Coeff-Com: -0.421D-02-0.364D-01 0.377D-01 0.259D-01-0.701D-02-0.100D+00 Coeff-Com: 0.825D-01 0.496D+00 0.508D+00 Coeff: 0.173D-04 0.112D-04-0.171D-03-0.325D-03-0.161D-02-0.213D-06 Coeff: -0.421D-02-0.364D-01 0.377D-01 0.259D-01-0.701D-02-0.100D+00 Coeff: 0.825D-01 0.496D+00 0.508D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=2.98D-05 DE=-4.07D-06 OVMax= 1.07D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 9.94D-01 3.85D-01 8.71D-01 5.55D-01 6.79D-01 CP: 2.77D-02 7.83D-01 7.07D-01 3.00D+00 3.00D+00 CP: 6.15D-01 4.99D-01 1.52D+00 1.09D+00 7.82D-01 E= -2465.22051717350 Delta-E= -0.000000027341 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2465.22051717350 IErMin=16 ErrMin= 8.52D-06 ErrMax= 8.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-08 BMatP= 4.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-05 0.886D-05-0.375D-04-0.992D-04-0.668D-03-0.145D-05 Coeff-Com: -0.178D-02-0.172D-01 0.187D-01 0.776D-02 0.386D-03-0.453D-01 Coeff-Com: -0.825D-02 0.197D+00 0.306D+00 0.544D+00 Coeff: 0.564D-05 0.886D-05-0.375D-04-0.992D-04-0.668D-03-0.145D-05 Coeff: -0.178D-02-0.172D-01 0.187D-01 0.776D-02 0.386D-03-0.453D-01 Coeff: -0.825D-02 0.197D+00 0.306D+00 0.544D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=4.33D-05 DE=-2.73D-08 OVMax= 1.56D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 8.01D-08 CP: 9.94D-01 3.85D-01 8.71D-01 5.55D-01 6.79D-01 CP: 2.78D-02 7.85D-01 7.10D-01 3.00D+00 3.00D+00 CP: 6.16D-01 5.03D-01 1.53D+00 1.09D+00 9.24D-01 CP: 1.11D+00 E= -2465.22051720516 Delta-E= -0.000000031656 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2465.22051720516 IErMin=17 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.81D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-06 0.387D-05 0.148D-05-0.287D-05-0.693D-04-0.513D-06 Coeff-Com: -0.563D-03-0.808D-02 0.711D-02 0.309D-02 0.425D-02-0.467D-02 Coeff-Com: -0.396D-01-0.248D-02 0.718D-01 0.349D+00 0.620D+00 Coeff: 0.834D-06 0.387D-05 0.148D-05-0.287D-05-0.693D-04-0.513D-06 Coeff: -0.563D-03-0.808D-02 0.711D-02 0.309D-02 0.425D-02-0.467D-02 Coeff: -0.396D-01-0.248D-02 0.718D-01 0.349D+00 0.620D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.35D-05 DE=-3.17D-08 OVMax= 4.73D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.29D-08 CP: 9.94D-01 3.85D-01 8.71D-01 5.55D-01 6.79D-01 CP: 2.78D-02 7.86D-01 7.11D-01 3.00D+00 3.00D+00 CP: 6.18D-01 5.08D-01 1.53D+00 1.10D+00 9.89D-01 CP: 1.35D+00 1.05D+00 E= -2465.22051720883 Delta-E= -0.000000003667 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2465.22051720883 IErMin=18 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.34D-09 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-06 0.118D-05 0.728D-05 0.180D-04 0.875D-04 0.650D-06 Coeff-Com: -0.925D-04-0.322D-02 0.223D-02 0.762D-03 0.373D-02 0.672D-02 Coeff-Com: -0.370D-01-0.571D-01-0.169D-01 0.142D+00 0.430D+00 0.528D+00 Coeff: -0.638D-06 0.118D-05 0.728D-05 0.180D-04 0.875D-04 0.650D-06 Coeff: -0.925D-04-0.322D-02 0.223D-02 0.762D-03 0.373D-02 0.672D-02 Coeff: -0.370D-01-0.571D-01-0.169D-01 0.142D+00 0.430D+00 0.528D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=1.82D-05 DE=-3.67D-09 OVMax= 6.67D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 9.94D-01 3.85D-01 8.71D-01 5.55D-01 6.79D-01 CP: 2.79D-02 7.86D-01 7.12D-01 3.00D+00 3.00D+00 CP: 6.18D-01 5.10D-01 1.53D+00 1.11D+00 1.03D+00 CP: 1.46D+00 1.24D+00 8.74D-01 E= -2465.22051721658 Delta-E= -0.000000007757 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2465.22051721658 IErMin=19 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-06-0.418D-06 0.120D-05 0.969D-05 0.713D-04 0.230D-06 Coeff-Com: 0.697D-04-0.236D-03 0.121D-03-0.225D-03 0.124D-02 0.517D-02 Coeff-Com: -0.170D-01-0.422D-01-0.330D-01-0.262D-01 0.526D-01 0.335D+00 Coeff-Com: 0.724D+00 Coeff: -0.593D-06-0.418D-06 0.120D-05 0.969D-05 0.713D-04 0.230D-06 Coeff: 0.697D-04-0.236D-03 0.121D-03-0.225D-03 0.124D-02 0.517D-02 Coeff: -0.170D-01-0.422D-01-0.330D-01-0.262D-01 0.526D-01 0.335D+00 Coeff: 0.724D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=2.85D-05 DE=-7.76D-09 OVMax= 9.89D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 9.94D-01 3.85D-01 8.71D-01 5.55D-01 6.79D-01 CP: 2.79D-02 7.87D-01 7.13D-01 3.00D+00 3.00D+00 CP: 6.17D-01 5.10D-01 1.54D+00 1.12D+00 1.07D+00 CP: 1.56D+00 1.34D+00 1.06D+00 8.23D-01 E= -2465.22051722234 Delta-E= -0.000000005753 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2465.22051722234 IErMin=20 ErrMin= 7.18D-07 ErrMax= 7.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-10 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-06-0.411D-06-0.119D-05 0.149D-05 0.222D-04-0.143D-06 Coeff-Com: 0.301D-04 0.943D-04 0.144D-04-0.102D-03 0.159D-03 0.140D-02 Coeff-Com: -0.520D-02-0.146D-01-0.128D-01-0.317D-01-0.346D-01 0.944D-01 Coeff-Com: 0.416D+00 0.587D+00 Coeff: -0.121D-06-0.411D-06-0.119D-05 0.149D-05 0.222D-04-0.143D-06 Coeff: 0.301D-04 0.943D-04 0.144D-04-0.102D-03 0.159D-03 0.140D-02 Coeff: -0.520D-02-0.146D-01-0.128D-01-0.317D-01-0.346D-01 0.944D-01 Coeff: 0.416D+00 0.587D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=9.83D-06 DE=-5.75D-09 OVMax= 3.36D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2465.22051722278 Delta-E= -0.000000000439 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2465.22051722278 IErMin=20 ErrMin= 9.37D-08 ErrMax= 9.37D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-12 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-08-0.704D-06-0.766D-06 0.216D-05-0.267D-07-0.147D-04 Coeff-Com: -0.153D-03 0.801D-04 0.214D-03 0.845D-05 0.118D-03-0.915D-03 Coeff-Com: -0.231D-02-0.196D-02-0.101D-01-0.201D-01 0.957D-02 0.124D+00 Coeff-Com: 0.319D+00 0.583D+00 Coeff: 0.330D-08-0.704D-06-0.766D-06 0.216D-05-0.267D-07-0.147D-04 Coeff: -0.153D-03 0.801D-04 0.214D-03 0.845D-05 0.118D-03-0.915D-03 Coeff: -0.231D-02-0.196D-02-0.101D-01-0.201D-01 0.957D-02 0.124D+00 Coeff: 0.319D+00 0.583D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=4.26D-07 DE=-4.39D-10 OVMax= 1.42D-06 SCF Done: E(RB3LYP) = -2465.22051722 A.U. after 21 cycles NFock= 21 Conv=0.47D-08 -V/T= 2.0380 KE= 2.374980670385D+03 PE=-1.517791798827D+04 EE= 5.634710880963D+03 Leave Link 502 at Mon Dec 8 19:06:16 2025, MaxMem= 4026531840 cpu: 1401.6 elap: 58.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:06:16 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= 19306 NPrTT= 120500 LenC2= 14998 LenP2D= 49935. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:06:16 2025, MaxMem= 4026531840 cpu: 8.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:06:16 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:06:25 2025, MaxMem= 4026531840 cpu: 216.6 elap: 9.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.12047138D+01-7.34923270D+00 2.84841552D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.097522132 -0.013283599 0.001659419 2 8 -0.027731509 0.004615816 -0.008458956 3 8 0.075255849 -0.051046691 -0.156059405 4 8 -0.000090901 -0.021947032 -0.015892128 5 6 -0.003149489 0.002306788 0.008477195 6 1 -0.004598278 -0.001674229 0.002441322 7 1 -0.001354469 -0.001251410 0.000584526 8 6 0.009987806 0.003697523 -0.005253478 9 1 0.004005129 -0.000874073 0.001149193 10 8 0.006314859 0.017102188 -0.007486352 11 6 -0.011711493 -0.012535186 0.002700500 12 1 -0.003667097 -0.000952735 -0.003768717 13 7 -0.026654148 0.024067951 0.007939626 14 6 -0.031060277 0.059327923 0.012470958 15 1 -0.026523768 0.047648282 0.020598068 16 7 0.025068136 -0.023566951 0.000006742 17 6 -0.028534882 0.034302175 -0.005411812 18 6 0.034429058 0.000834764 -0.002708894 19 8 -0.016778446 -0.011563817 0.000746597 20 7 -0.006029208 0.003660632 -0.000810738 21 1 0.003899255 -0.001241883 0.000364440 22 6 0.047149303 -0.016972070 0.000605498 23 7 -0.021015244 0.026555732 -0.003393744 24 1 -0.000728227 -0.006513266 0.000952930 25 1 0.006106772 -0.003178286 0.000194269 26 7 -0.035445553 0.022653900 -0.003063477 27 6 0.005349884 -0.033886661 0.009891337 28 6 0.003657528 0.023006973 -0.002319593 29 1 0.003254398 0.002688305 -0.003003594 30 6 0.006221990 -0.004531340 0.004398992 31 1 -0.003526452 0.006691751 0.006967481 32 1 0.000511933 0.004178045 -0.002101564 33 8 -0.028598456 -0.021175772 0.019253349 34 78 0.004642404 0.022814520 0.011487770 35 7 -0.047467678 -0.062680256 0.126515239 36 7 -0.005217066 -0.001501044 -0.008131660 37 7 -0.000807250 -0.009564311 0.000344351 38 1 -0.000650220 0.000047116 0.000506803 39 1 0.002104195 0.002563890 0.000806118 40 1 0.000116892 0.000864229 -0.000744431 41 1 0.001088933 0.000642229 -0.000469423 42 1 0.001200861 0.005513829 0.005523217 43 1 0.001167718 0.001603690 0.001023211 44 1 -0.006123764 -0.006127538 0.007819715 45 1 -0.003136397 -0.003066306 0.002842778 46 1 0.003127141 0.000602465 0.008898725 47 15 0.061318952 -0.032210707 -0.109492529 48 8 -0.024928892 0.013668273 0.023724700 49 8 -0.012125492 -0.002519118 0.037215221 50 8 0.004204450 0.031514413 0.040038562 51 6 -0.025184692 -0.018301889 -0.011330631 52 1 0.005316344 0.001923074 0.001209453 53 1 0.002098548 0.001750346 0.001709870 54 1 0.004206751 0.000620661 0.000637636 55 8 -0.017150635 -0.020526068 -0.028262411 56 6 0.002568255 0.025488077 0.000533291 57 1 -0.001299485 -0.003009659 0.001905450 58 1 -0.000415002 -0.004042674 -0.003059529 59 1 -0.000191007 -0.003210985 0.007078513 ------------------------------------------------------------------- Cartesian Forces: Max 0.156059405 RMS 0.025769439 Leave Link 716 at Mon Dec 8 19:06:25 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 0.957385450 RMS 0.119058120 Search for a local minimum. Step number 2 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11906D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.05D-01 DEPred=-8.57D-02 R=-1.23D+00 Trust test=-1.23D+00 RLast= 4.31D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00233 0.00236 0.00298 0.00521 0.00646 Eigenvalues --- 0.00675 0.00835 0.00997 0.01067 0.01082 Eigenvalues --- 0.01302 0.01411 0.01641 0.01767 0.01846 Eigenvalues --- 0.01942 0.02126 0.02211 0.02246 0.02302 Eigenvalues --- 0.02425 0.02764 0.02765 0.02947 0.03225 Eigenvalues --- 0.03265 0.03318 0.03462 0.03591 0.03761 Eigenvalues --- 0.03822 0.03950 0.03977 0.04062 0.04081 Eigenvalues --- 0.04286 0.04920 0.04995 0.05522 0.05591 Eigenvalues --- 0.05825 0.05944 0.06218 0.06576 0.07096 Eigenvalues --- 0.07696 0.07962 0.08859 0.10229 0.10348 Eigenvalues --- 0.10374 0.10634 0.10698 0.10770 0.11279 Eigenvalues --- 0.11588 0.11939 0.12431 0.13014 0.14582 Eigenvalues --- 0.14846 0.14933 0.15609 0.15718 0.15735 Eigenvalues --- 0.15925 0.15947 0.15970 0.15982 0.15983 Eigenvalues --- 0.15986 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16259 Eigenvalues --- 0.16574 0.17562 0.17686 0.18728 0.19782 Eigenvalues --- 0.21699 0.21806 0.23034 0.23572 0.23715 Eigenvalues --- 0.23832 0.24826 0.24887 0.24944 0.24966 Eigenvalues --- 0.24971 0.24974 0.24988 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28069 Eigenvalues --- 0.28282 0.28618 0.31462 0.33002 0.33677 Eigenvalues --- 0.34142 0.34188 0.34199 0.34286 0.34287 Eigenvalues --- 0.34320 0.34371 0.34402 0.34559 0.34592 Eigenvalues --- 0.34718 0.34828 0.35026 0.35384 0.35896 Eigenvalues --- 0.36129 0.36762 0.37680 0.38589 0.41814 Eigenvalues --- 0.42340 0.42870 0.43240 0.43305 0.43455 Eigenvalues --- 0.43484 0.43636 0.43647 0.43703 0.43744 Eigenvalues --- 0.43826 0.43942 0.44140 0.44299 0.46073 Eigenvalues --- 0.48556 0.48719 0.49000 0.50124 0.51455 Eigenvalues --- 0.55155 0.56857 0.59744 0.61781 0.63031 Eigenvalues --- 0.64839 0.66196 0.66494 0.68562 0.93244 Eigenvalues --- 7.08593 RFO step: Lambda=-4.89996282D-01 EMin= 2.29945973D-03 Quartic linear search produced a step of -0.52768. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.20808674 RMS(Int)= 0.00485706 Iteration 2 RMS(Cart)= 0.09025200 RMS(Int)= 0.00068618 Iteration 3 RMS(Cart)= 0.00200173 RMS(Int)= 0.00010780 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00010780 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010780 ITry= 1 IFail=0 DXMaxC= 1.39D+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 2.87943 -0.02864 0.01004 -0.01339 -0.00335 2.87608 R2 2.89334 -0.15337 -0.00578 -0.00241 -0.00819 2.88515 R3 3.06074 0.00998 -0.00797 0.01013 0.00217 3.06290 R4 2.99558 0.02410 -0.01610 0.02043 0.00433 2.99991 R5 2.73296 -0.16970 0.00010 -0.01365 -0.01356 2.71940 R6 2.06876 -0.00064 -0.00013 0.00011 -0.00003 2.06873 R7 2.07053 -0.00096 -0.00030 0.00029 -0.00002 2.07051 R8 2.89796 0.14723 0.01093 0.00002 0.01095 2.90891 R9 2.06650 -0.00035 0.00004 -0.00008 -0.00004 2.06646 R10 2.71998 0.09833 0.00194 0.00607 0.00797 2.72795 R11 2.93289 0.02744 0.00896 -0.00853 0.00036 2.93325 R12 2.64080 0.17948 0.00971 0.00236 0.01208 2.65288 R13 2.06909 -0.00045 0.00056 -0.00071 -0.00015 2.06894 R14 2.82743 0.08382 0.01122 -0.00634 0.00488 2.83231 R15 2.87424 0.05154 0.00133 0.00261 0.00398 2.87822 R16 2.53543 0.05183 -0.00045 0.00421 0.00374 2.53917 R17 2.62435 -0.01538 0.00336 -0.00529 -0.00194 2.62241 R18 2.04420 -0.04685 -0.00099 -0.00266 -0.00366 2.04054 R19 2.55287 0.13417 0.02218 -0.01638 0.00580 2.55867 R20 2.57596 -0.01119 -0.01344 0.01498 0.00156 2.57752 R21 4.21527 0.07464 0.02607 -0.02446 0.00162 4.21688 R22 2.73334 -0.01263 0.01402 -0.01792 -0.00390 2.72944 R23 2.69007 -0.07488 0.00825 -0.01616 -0.00790 2.68217 R24 2.32612 0.01968 -0.00710 0.00905 0.00194 2.32806 R25 2.66687 -0.00480 -0.00184 0.00184 -0.00000 2.66686 R26 1.92625 -0.00399 0.00315 -0.00405 -0.00090 1.92535 R27 2.59248 -0.01042 -0.00174 0.00135 -0.00039 2.59210 R28 2.51500 0.02201 -0.01193 0.01529 0.00336 2.51835 R29 2.55076 -0.03525 0.01874 -0.02452 -0.00579 2.54497 R30 1.91982 -0.00571 0.00439 -0.00565 -0.00126 1.91856 R31 1.91817 -0.00655 0.00508 -0.00653 -0.00145 1.91672 R32 2.49099 0.03049 -0.01149 0.01521 0.00372 2.49471 R33 2.06174 0.00097 -0.00021 0.00033 0.00012 2.06186 R34 2.88772 0.02782 0.00370 -0.00276 0.00100 2.88872 R35 2.73905 -0.02633 0.01527 -0.02054 -0.00527 2.73379 R36 2.06732 -0.00637 -0.00012 -0.00039 -0.00051 2.06681 R37 2.06287 -0.00005 0.00029 -0.00036 -0.00006 2.06281 R38 3.05727 0.01630 -0.00364 0.00548 0.00184 3.05910 R39 4.00207 0.02564 -0.00026 0.00315 0.00289 4.00496 R40 3.95496 0.00202 -0.00564 0.00730 0.00166 3.95662 R41 3.95514 0.00609 -0.01946 0.02505 0.00559 3.96073 R42 1.93497 0.00593 0.00143 -0.00126 0.00018 1.93514 R43 1.93349 0.00179 0.00081 -0.00083 -0.00002 1.93347 R44 1.93784 -0.00136 -0.00294 0.00340 0.00046 1.93829 R45 1.93351 -0.00130 0.00118 -0.00150 -0.00032 1.93319 R46 1.95409 0.00370 -0.00117 0.00168 0.00051 1.95459 R47 1.93578 -0.00161 0.00115 -0.00149 -0.00034 1.93543 R48 1.94033 -0.00040 -0.00020 0.00021 0.00001 1.94034 R49 1.93677 0.00095 -0.00125 0.00156 0.00031 1.93708 R50 1.94066 -0.00073 0.00005 -0.00012 -0.00007 1.94059 R51 2.90474 -0.01506 0.00272 -0.00408 -0.00137 2.90337 R52 2.89560 -0.01007 0.00150 -0.00235 -0.00085 2.89475 R53 2.96978 0.03399 -0.01415 0.01869 0.00454 2.97432 R54 2.76401 -0.01981 0.01418 -0.01876 -0.00458 2.75943 R55 2.05763 0.00159 -0.00068 0.00096 0.00027 2.05790 R56 2.06329 0.00048 0.00036 -0.00040 -0.00003 2.06326 R57 2.06849 -0.00049 0.00131 -0.00162 -0.00031 2.06818 R58 2.76282 -0.01576 0.01701 -0.02185 -0.00484 2.75798 R59 2.06664 -0.00072 0.00068 -0.00089 -0.00020 2.06644 R60 2.06654 0.00032 0.00104 -0.00122 -0.00019 2.06635 R61 2.07776 -0.00603 0.00549 -0.00715 -0.00167 2.07609 A1 1.99552 0.03479 -0.02152 0.03079 0.00926 2.00478 A2 1.96145 0.02064 -0.00317 0.00602 0.00288 1.96433 A3 1.93562 -0.00005 -0.00108 0.00093 -0.00011 1.93551 A4 1.78979 0.08251 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-0.00001 -0.00398 D93 0.01583 0.00084 0.00003 0.00006 0.00009 0.01592 D94 3.14091 0.00062 0.00069 -0.00083 -0.00014 3.14077 D95 -0.01796 0.00307 0.00032 -0.00009 0.00025 -0.01771 D96 3.12028 0.00173 -0.00059 0.00097 0.00038 3.12067 D97 -3.09486 -0.02203 -0.00146 -0.00124 -0.00265 -3.09751 D98 -0.01327 -0.00201 0.00026 -0.00052 -0.00028 -0.01355 D99 -0.62126 -0.03154 0.00156 -0.00418 -0.00260 -0.62386 D100 1.37990 0.02482 0.00517 -0.00231 0.00288 1.38277 D101 -2.80389 0.04608 0.00599 -0.00043 0.00560 -2.79829 D102 -2.72247 -0.09581 -0.00735 -0.00223 -0.00956 -2.73203 D103 -0.72131 -0.03944 -0.00374 -0.00036 -0.00409 -0.72540 D104 1.37809 -0.01819 -0.00292 0.00151 -0.00137 1.37672 D105 1.41845 -0.05197 -0.00158 -0.00427 -0.00584 1.41261 D106 -2.86358 0.00440 0.00203 -0.00240 -0.00036 -2.86395 D107 -0.76418 0.02565 0.00286 -0.00053 0.00236 -0.76183 D108 -1.58998 0.07791 0.00121 0.00641 0.00758 -1.58240 D109 0.60740 -0.02369 -0.00338 0.00151 -0.00186 0.60554 D110 2.76656 -0.04871 -0.00545 0.00292 -0.00251 2.76405 D111 1.71503 0.02214 -0.02864 0.03797 0.00956 1.72460 D112 -0.30940 -0.02592 0.03265 -0.04336 -0.01106 -0.32046 D113 -2.45872 0.00173 -0.00190 0.00236 0.00057 -2.45814 D114 1.36384 -0.00238 -0.00022 0.00039 0.00006 1.36389 D115 -2.84797 0.00829 -0.00150 0.00324 0.00170 -2.84626 D116 -0.78720 0.00369 0.00105 -0.00070 0.00026 -0.78694 D117 -1.78258 -0.00598 0.00233 -0.00363 -0.00141 -1.78399 D118 0.28880 0.00468 0.00105 -0.00078 0.00024 0.28904 D119 2.34957 0.00008 0.00360 -0.00472 -0.00120 2.34836 D120 -0.90124 0.01320 0.00273 -0.00186 0.00091 -0.90033 D121 1.11194 0.00193 0.00274 -0.00373 -0.00082 1.11113 D122 -2.99034 0.02512 0.00786 -0.00711 0.00081 -2.98953 D123 1.14162 -0.01246 -0.00492 0.00479 -0.00017 1.14145 D124 -3.12838 -0.02372 -0.00491 0.00292 -0.00190 -3.13027 D125 -0.94748 -0.00053 0.00021 -0.00046 -0.00027 -0.94775 D126 -3.07042 0.00104 -0.00004 0.00035 0.00032 -3.07011 D127 -1.05724 -0.01022 -0.00003 -0.00152 -0.00141 -1.05865 D128 1.12366 0.01297 0.00509 -0.00489 0.00022 1.12387 D129 -2.27425 -0.00477 0.00097 -0.00202 -0.00108 -2.27533 D130 -0.25074 0.00269 0.00440 -0.00530 -0.00106 -0.25180 D131 1.89762 -0.01849 0.00091 -0.00356 -0.00269 1.89493 D132 0.87195 0.00354 -0.00146 0.00246 0.00098 0.87293 D133 2.89546 0.01100 0.00197 -0.00082 0.00100 2.89646 D134 -1.23937 -0.01018 -0.00152 0.00092 -0.00063 -1.24000 D135 -2.17168 -0.07393 -0.01326 0.00687 -0.00646 -2.17814 D136 -0.08870 -0.07846 -0.01293 0.00599 -0.00700 -0.09571 D137 2.01481 -0.08741 -0.01308 0.00518 -0.00797 2.00684 D138 1.02067 0.00512 -0.00076 0.00147 0.00068 1.02135 D139 3.10365 0.00059 -0.00043 0.00059 0.00014 3.10379 D140 -1.07602 -0.00836 -0.00058 -0.00023 -0.00083 -1.07685 D141 3.04780 -0.00291 0.00286 -0.00373 -0.00099 3.04681 D142 -1.15278 -0.02390 0.02920 -0.03892 -0.01000 -1.16277 D143 0.94058 0.02704 -0.03258 0.04337 0.01117 0.95175 D144 -2.79613 0.00114 -0.00145 0.00198 0.00050 -2.79562 D145 -0.68182 -0.00105 0.00108 -0.00154 -0.00046 -0.68228 D146 1.42929 -0.00157 0.00226 -0.00315 -0.00086 1.42843 D147 -1.19256 0.00196 -0.00332 0.00456 0.00123 -1.19133 D148 0.92198 0.00202 -0.00233 0.00329 0.00096 0.92294 D149 3.04120 -0.00138 0.00173 -0.00231 -0.00056 3.04064 Item Value Threshold Converged? Maximum Force 0.957385 0.000450 NO RMS Force 0.119058 0.000300 NO Maximum Displacement 1.389051 0.001800 NO RMS Displacement 0.296133 0.001200 NO Predicted change in Energy=-1.744121D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:06:25 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.050976 14.678030 -0.541472 2 8 0 21.411114 14.293204 0.022702 3 8 0 18.862785 14.323274 0.349220 4 8 0 19.890202 16.278758 -0.738643 5 6 0 20.651413 17.101249 -1.641373 6 1 0 20.375835 16.870906 -2.675501 7 1 0 21.722945 16.919767 -1.502213 8 6 0 20.304673 18.552564 -1.263231 9 1 0 20.579035 19.242367 -2.066158 10 8 0 18.879243 18.660315 -1.062155 11 6 0 18.588457 18.872766 0.294711 12 1 0 18.224226 19.888173 0.481649 13 7 0 17.436096 17.968576 0.612343 14 6 0 17.459425 16.669134 0.953457 15 1 0 18.371014 16.092665 1.005209 16 7 0 16.217901 16.156790 1.124972 17 6 0 15.363397 17.185206 0.855571 18 6 0 13.922869 17.289440 0.842171 19 8 0 13.093798 16.391089 0.994887 20 7 0 13.488184 18.606053 0.579140 21 1 0 12.475319 18.712934 0.551914 22 6 0 14.304055 19.676610 0.315013 23 7 0 13.780887 20.880914 0.087157 24 1 0 14.411365 21.650196 -0.116438 25 1 0 12.786913 21.082854 0.089107 26 7 0 15.645499 19.563135 0.278216 27 6 0 16.104755 18.352573 0.535914 28 6 0 20.939810 18.986714 0.084905 29 1 0 21.891714 18.490948 0.281311 30 6 0 19.857316 18.580573 1.084909 31 1 0 19.990690 17.502340 1.210712 32 1 0 19.916200 19.075651 2.055990 33 8 0 21.101541 20.423626 0.129017 34 78 0 15.932796 13.989855 1.575085 35 7 0 17.739043 13.945436 2.682818 36 7 0 14.073597 13.909511 0.615540 37 7 0 15.659926 11.951549 1.979767 38 1 0 15.542023 11.416999 1.111068 39 1 0 16.435382 11.495436 2.471065 40 1 0 14.832672 11.775538 2.562201 41 1 0 13.370061 13.468523 1.213115 42 1 0 13.695443 14.854675 0.432520 43 1 0 14.090469 13.391846 -0.268032 44 1 0 17.611814 14.351215 3.614378 45 1 0 18.087261 12.995709 2.836425 46 1 0 18.524153 14.419994 2.224059 47 15 0 22.459127 21.142063 -0.382200 48 8 0 22.311487 21.691365 -1.809432 49 8 0 23.635900 20.164832 -0.464299 50 8 0 22.579131 22.258385 0.720852 51 6 0 23.714769 23.169368 0.833554 52 1 0 23.663288 23.537877 1.857007 53 1 0 24.633606 22.619060 0.621452 54 1 0 23.560698 23.981185 0.115922 55 8 0 19.895617 14.173467 -2.038599 56 6 0 20.333443 12.854876 -2.485427 57 1 0 21.425836 12.825905 -2.445298 58 1 0 19.896726 12.087274 -1.840652 59 1 0 19.989978 12.785180 -3.526649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1301754 0.0504730 0.0399067 Leave Link 202 at Mon Dec 8 19:06:25 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4598.1071059701 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:06:25 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= 19306 NPrTT= 120500 LenC2= 14790 LenP2D= 48866. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.50D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 563 563 563 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:06:26 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:06:26 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.181445 -0.125147 -0.349907 Rot= 0.999991 -0.001136 0.003498 -0.002162 Ang= -0.49 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.228811 0.164395 0.557256 Rot= 0.999982 0.003118 -0.004377 0.002847 Ang= 0.70 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.72D-01 Max alpha theta= 11.885 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:06:26 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.36288117617 DIIS: error= 2.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.36288117617 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 64.521 Goal= None Shift= 0.000 GapD= 64.521 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.76D-04 MaxDP=4.36D-02 OVMax= 1.70D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.76D-04 CP: 9.98D-01 E= -2465.36958533566 Delta-E= -0.006704159491 Rises=F Damp=F DIIS: error= 4.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.36958533566 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 4.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.412D+00 0.588D+00 Coeff-En: 0.305D+00 0.695D+00 Coeff: 0.407D+00 0.593D+00 Gap= -0.037 Goal= None Shift= 0.000 RMSDP=3.18D-03 MaxDP=3.88D-01 DE=-6.70D-03 OVMax= 9.67D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-03 CP: 9.97D-01 -2.88D-01 E= -2464.27982767721 Delta-E= 1.089757658446 Rises=F Damp=F DIIS: error= 4.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.36958533566 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-01 BMatP= 1.22D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.928D+00 0.722D-01 Coeff: 0.000D+00 0.928D+00 0.722D-01 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.80D-03 MaxDP=3.45D-01 DE= 1.09D+00 OVMax= 8.60D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.96D-04 CP: 1.00D+00 -1.01D-01 1.05D-01 E= -2465.34251483776 Delta-E= -1.062687160546 Rises=F Damp=F DIIS: error= 7.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2465.36958533566 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 1.22D-02 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.214D-01 0.638D+00 0.133D-01 0.327D+00 Coeff-En: 0.000D+00 0.672D+00 0.407D-02 0.324D+00 Coeff: 0.219D-02 0.668D+00 0.502D-02 0.324D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=8.95D-04 MaxDP=1.10D-01 DE=-1.06D+00 OVMax= 2.65D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.02D-04 CP: 1.00D+00 -2.88D-01 3.12D-01 7.73D-01 E= -2465.24300575931 Delta-E= 0.099509078453 Rises=F Damp=F DIIS: error= 1.94D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -2465.36958533566 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.22D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.690D+00 0.240D-03 0.235D+00 0.752D-01 Coeff: 0.000D+00 0.690D+00 0.240D-03 0.235D+00 0.752D-01 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=1.46D-01 DE= 9.95D-02 OVMax= 4.58D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 9.99D-01 7.79D-01 6.61D-03 1.75D-01 -1.48D-02 E= -2465.37883548745 Delta-E= -0.135829728145 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.37883548745 IErMin= 6 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.236D-02 0.462D+00 0.222D-01 0.162D+00 0.255D-01 0.331D+00 Coeff-En: 0.000D+00 0.208D+00 0.933D-03 0.000D+00 0.131D+00 0.660D+00 Coeff: -0.230D-02 0.456D+00 0.217D-01 0.158D+00 0.281D-01 0.339D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=4.13D-04 MaxDP=3.21D-02 DE=-1.36D-01 OVMax= 1.30D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-05 CP: 1.00D+00 4.66D-01 5.05D-02 4.47D-01 3.09D-01 CP: 2.56D-01 E= -2465.38277659935 Delta-E= -0.003941111898 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.38277659935 IErMin= 7 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 3.65D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.637D-02 0.139D+00 0.467D-02 0.304D-01-0.157D-01 0.209D+00 Coeff-Com: 0.638D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.254D+00 Coeff-En: 0.746D+00 Coeff: -0.628D-02 0.137D+00 0.460D-02 0.300D-01-0.155D-01 0.210D+00 Coeff: 0.640D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=1.88D-03 DE=-3.94D-03 OVMax= 6.78D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 4.58D-01 5.36D-02 4.49D-01 3.33D-01 CP: 2.96D-01 8.16D-01 E= -2465.38262103817 Delta-E= 0.000155561177 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.38277659935 IErMin= 8 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.350D-02 0.830D-01 0.987D-03 0.638D-02-0.264D-01 0.169D+00 Coeff-Com: 0.413D+00 0.358D+00 Coeff-En: 0.000D+00 0.146D-01 0.000D+00 0.000D+00 0.000D+00 0.267D+00 Coeff-En: 0.000D+00 0.718D+00 Coeff: -0.350D-02 0.830D-01 0.987D-03 0.638D-02-0.264D-01 0.169D+00 Coeff: 0.413D+00 0.358D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=3.90D-03 DE= 1.56D-04 OVMax= 1.51D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 6.28D-06 CP: 1.00D+00 4.97D-01 4.66D-02 4.22D-01 2.98D-01 CP: 3.27D-01 8.62D-01 5.46D-01 E= -2465.38325302229 Delta-E= -0.000631984120 Rises=F Damp=F DIIS: error= 8.47D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.38325302229 IErMin= 9 ErrMin= 8.47D-04 ErrMax= 8.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: -0.226D-02 0.656D-01 0.498D-03 0.165D-02-0.229D-01 0.138D+00 Coeff-Com: 0.216D+00 0.175D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.160D+00 Coeff-En: 0.000D+00 0.000D+00 0.840D+00 Coeff: -0.224D-02 0.651D-01 0.494D-03 0.164D-02-0.227D-01 0.138D+00 Coeff: 0.214D+00 0.174D+00 0.432D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=4.23D-03 DE=-6.32D-04 OVMax= 1.58D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 1.00D+00 5.39D-01 3.99D-02 3.89D-01 2.65D-01 CP: 3.73D-01 8.27D-01 5.99D-01 7.80D-01 E= -2465.38358766547 Delta-E= -0.000334643181 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.38358766547 IErMin=10 ErrMin= 3.67D-04 ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.223D-03 0.147D-01 0.230D-04-0.363D-02-0.354D-02 0.356D-01 Coeff-Com: -0.116D+00-0.171D+00 0.296D+00 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.215D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.979D+00 Coeff: -0.222D-03 0.147D-01 0.229D-04-0.361D-02-0.353D-02 0.356D-01 Coeff: -0.115D+00-0.170D+00 0.295D+00 0.947D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=4.90D-03 DE=-3.35D-04 OVMax= 1.82D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 9.99D-01 5.88D-01 3.31D-02 3.48D-01 2.32D-01 CP: 4.37D-01 7.68D-01 5.42D-01 1.17D+00 1.11D+00 E= -2465.38364116388 Delta-E= -0.000053498409 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.38364116388 IErMin=11 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.809D-04 0.190D-02 0.392D-04-0.246D-02-0.119D-04 0.879D-02 Coeff-Com: -0.628D-01-0.955D-01 0.133D+00 0.596D+00 0.421D+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 0.330D+00 0.670D+00 Coeff: -0.807D-04 0.189D-02 0.391D-04-0.245D-02-0.119D-04 0.877D-02 Coeff: -0.626D-01-0.953D-01 0.133D+00 0.595D+00 0.421D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.63D-06 MaxDP=7.13D-04 DE=-5.35D-05 OVMax= 3.10D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 9.40D-07 CP: 9.99D-01 5.81D-01 3.44D-02 3.54D-01 2.41D-01 CP: 4.31D-01 7.75D-01 5.62D-01 1.16D+00 1.27D+00 CP: 7.68D-01 E= -2465.38365556180 Delta-E= -0.000014397918 Rises=F Damp=F DIIS: error= 8.98D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.38365556180 IErMin=12 ErrMin= 8.98D-05 ErrMax= 8.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04-0.664D-03 0.151D-04-0.966D-03 0.232D-03 0.817D-03 Coeff-Com: -0.240D-01-0.383D-01 0.740D-01 0.287D+00 0.217D+00 0.485D+00 Coeff: -0.236D-04-0.664D-03 0.151D-04-0.966D-03 0.232D-03 0.817D-03 Coeff: -0.240D-01-0.383D-01 0.740D-01 0.287D+00 0.217D+00 0.485D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=5.41D-04 DE=-1.44D-05 OVMax= 2.25D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 9.99D-01 5.75D-01 3.53D-02 3.58D-01 2.46D-01 CP: 4.27D-01 7.81D-01 5.70D-01 1.17D+00 1.26D+00 CP: 8.09D-01 1.03D+00 E= -2465.38365972013 Delta-E= -0.000004158325 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.38365972013 IErMin=13 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-04-0.184D-02-0.284D-04 0.502D-03 0.393D-03-0.520D-02 Coeff-Com: -0.274D-02-0.352D-02 0.116D-01 0.285D-01 0.107D-01 0.235D+00 Coeff-Com: 0.727D+00 Coeff: 0.518D-04-0.184D-02-0.284D-04 0.502D-03 0.393D-03-0.520D-02 Coeff: -0.274D-02-0.352D-02 0.116D-01 0.285D-01 0.107D-01 0.235D+00 Coeff: 0.727D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.36D-04 DE=-4.16D-06 OVMax= 1.04D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 9.99D-01 5.72D-01 3.57D-02 3.60D-01 2.49D-01 CP: 4.26D-01 7.84D-01 5.75D-01 1.19D+00 1.29D+00 CP: 8.66D-01 1.21D+00 1.17D+00 E= -2465.38365996516 Delta-E= -0.000000245038 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.38365996516 IErMin=14 ErrMin= 6.92D-06 ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.113D-02-0.262D-04 0.592D-03 0.330D-03-0.418D-02 Coeff-Com: -0.334D-02-0.441D-02-0.585D-02 0.421D-02 0.230D-03 0.761D-01 Coeff-Com: 0.286D+00 0.651D+00 Coeff: 0.490D-04-0.113D-02-0.262D-04 0.592D-03 0.330D-03-0.418D-02 Coeff: -0.334D-02-0.441D-02-0.585D-02 0.421D-02 0.230D-03 0.761D-01 Coeff: 0.286D+00 0.651D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.05D-07 MaxDP=7.66D-05 DE=-2.45D-07 OVMax= 2.84D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 9.99D-01 5.73D-01 3.56D-02 3.59D-01 2.49D-01 CP: 4.27D-01 7.83D-01 5.77D-01 1.20D+00 1.32D+00 CP: 9.00D-01 1.30D+00 1.33D+00 1.20D+00 E= -2465.38366000645 Delta-E= -0.000000041290 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.38366000645 IErMin=15 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-10 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.312D-03-0.120D-04 0.336D-03 0.159D-03-0.177D-02 Coeff-Com: -0.238D-02-0.381D-02-0.818D-02 0.271D-02 0.407D-02-0.124D-01 Coeff-Com: -0.714D-01 0.352D+00 0.741D+00 Coeff: 0.206D-04-0.312D-03-0.120D-04 0.336D-03 0.159D-03-0.177D-02 Coeff: -0.238D-02-0.381D-02-0.818D-02 0.271D-02 0.407D-02-0.124D-01 Coeff: -0.714D-01 0.352D+00 0.741D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=2.60D-05 DE=-4.13D-08 OVMax= 9.98D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 9.99D-01 5.73D-01 3.56D-02 3.59D-01 2.49D-01 CP: 4.28D-01 7.83D-01 5.78D-01 1.21D+00 1.34D+00 CP: 9.23D-01 1.35D+00 1.42D+00 1.45D+00 1.19D+00 E= -2465.38366000468 Delta-E= 0.000000001772 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2465.38366000645 IErMin=15 ErrMin= 1.14D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 7.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05 0.200D-04-0.162D-05 0.658D-04 0.236D-04-0.197D-03 Coeff-Com: -0.661D-03-0.141D-02-0.210D-02 0.383D-02 0.360D-02-0.205D-01 Coeff-Com: -0.102D+00 0.241D-01 0.385D+00 0.711D+00 Coeff: 0.220D-05 0.200D-04-0.162D-05 0.658D-04 0.236D-04-0.197D-03 Coeff: -0.661D-03-0.141D-02-0.210D-02 0.383D-02 0.360D-02-0.205D-01 Coeff: -0.102D+00 0.241D-01 0.385D+00 0.711D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.13D-05 DE= 1.77D-09 OVMax= 5.10D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 9.99D-01 5.73D-01 3.56D-02 3.59D-01 2.49D-01 CP: 4.28D-01 7.83D-01 5.78D-01 1.22D+00 1.35D+00 CP: 9.30D-01 1.37D+00 1.47D+00 1.57D+00 1.41D+00 CP: 9.95D-01 E= -2465.38366000709 Delta-E= -0.000000002406 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2465.38366000709 IErMin=17 ErrMin= 8.77D-07 ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 7.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-06 0.330D-04 0.427D-06-0.508D-07-0.164D-05 0.567D-04 Coeff-Com: -0.151D-03-0.447D-03 0.135D-03 0.268D-02 0.182D-02-0.963D-02 Coeff-Com: -0.478D-01-0.229D-01 0.130D+00 0.433D+00 0.512D+00 Coeff: -0.531D-06 0.330D-04 0.427D-06-0.508D-07-0.164D-05 0.567D-04 Coeff: -0.151D-03-0.447D-03 0.135D-03 0.268D-02 0.182D-02-0.963D-02 Coeff: -0.478D-01-0.229D-01 0.130D+00 0.433D+00 0.512D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=6.65D-06 DE=-2.41D-09 OVMax= 2.73D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 9.99D-01 5.73D-01 3.56D-02 3.59D-01 2.49D-01 CP: 4.28D-01 7.84D-01 5.78D-01 1.22D+00 1.34D+00 CP: 9.31D-01 1.37D+00 1.47D+00 1.59D+00 1.42D+00 CP: 1.11D+00 7.88D-01 E= -2465.38366000753 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2465.38366000753 IErMin=18 ErrMin= 9.64D-08 ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-06 0.665D-05 0.335D-06-0.118D-04-0.392D-05 0.485D-04 Coeff-Com: -0.276D-04-0.761D-04 0.714D-03 0.140D-02 0.627D-03-0.336D-03 Coeff-Com: -0.390D-02-0.146D-01-0.400D-02 0.109D+00 0.336D+00 0.575D+00 Coeff: -0.471D-06 0.665D-05 0.335D-06-0.118D-04-0.392D-05 0.485D-04 Coeff: -0.276D-04-0.761D-04 0.714D-03 0.140D-02 0.627D-03-0.336D-03 Coeff: -0.390D-02-0.146D-01-0.400D-02 0.109D+00 0.336D+00 0.575D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.69D-06 DE=-4.37D-10 OVMax= 6.96D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.77D-09 CP: 9.99D-01 5.73D-01 3.56D-02 3.59D-01 2.49D-01 CP: 4.28D-01 7.84D-01 5.78D-01 1.22D+00 1.34D+00 CP: 9.30D-01 1.37D+00 1.47D+00 1.60D+00 1.44D+00 CP: 1.13D+00 9.05D-01 7.93D-01 E= -2465.38366000741 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -2465.38366000753 IErMin=18 ErrMin= 9.64D-08 ErrMax= 9.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 4.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-06-0.290D-05 0.920D-07-0.503D-05-0.102D-05 0.991D-05 Coeff-Com: -0.126D-04-0.557D-05 0.331D-03 0.459D-03 0.192D-03 0.149D-02 Coeff-Com: 0.451D-02-0.663D-02-0.218D-01-0.207D-02 0.102D+00 0.297D+00 Coeff-Com: 0.625D+00 Coeff: -0.111D-06-0.290D-05 0.920D-07-0.503D-05-0.102D-05 0.991D-05 Coeff: -0.126D-04-0.557D-05 0.331D-03 0.459D-03 0.192D-03 0.149D-02 Coeff: 0.451D-02-0.663D-02-0.218D-01-0.207D-02 0.102D+00 0.297D+00 Coeff: 0.625D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=9.51D-07 DE= 1.15D-10 OVMax= 3.44D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 8.98D-10 CP: 9.99D-01 5.73D-01 3.56D-02 3.59D-01 2.49D-01 CP: 4.28D-01 7.84D-01 5.78D-01 1.22D+00 1.34D+00 CP: 9.30D-01 1.37D+00 1.47D+00 1.60D+00 1.46D+00 CP: 1.15D+00 9.37D-01 8.96D-01 9.98D-01 E= -2465.38366000751 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -2465.38366000753 IErMin=20 ErrMin= 2.89D-08 ErrMax= 2.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-08-0.313D-05-0.122D-07-0.876D-06 0.196D-06-0.321D-05 Coeff-Com: -0.615D-05 0.464D-05 0.773D-04 0.697D-04 0.386D-04 0.105D-02 Coeff-Com: 0.331D-02-0.287D-02-0.151D-01-0.217D-01-0.288D-03 0.759D-01 Coeff-Com: 0.349D+00 0.611D+00 Coeff: 0.227D-08-0.313D-05-0.122D-07-0.876D-06 0.196D-06-0.321D-05 Coeff: -0.615D-05 0.464D-05 0.773D-04 0.697D-04 0.386D-04 0.105D-02 Coeff: 0.331D-02-0.287D-02-0.151D-01-0.217D-01-0.288D-03 0.759D-01 Coeff: 0.349D+00 0.611D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.82D-07 DE=-9.55D-11 OVMax= 9.38D-07 SCF Done: E(RB3LYP) = -2465.38366001 A.U. after 20 cycles NFock= 20 Conv=0.32D-08 -V/T= 2.0386 KE= 2.373804753146D+03 PE=-1.496837365493D+04 EE= 5.531078135803D+03 Leave Link 502 at Mon Dec 8 19:07:18 2025, MaxMem= 4026531840 cpu: 1239.0 elap: 51.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:07:18 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= 19306 NPrTT= 120500 LenC2= 14790 LenP2D= 48866. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:07:19 2025, MaxMem= 4026531840 cpu: 8.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:07:19 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:07:27 2025, MaxMem= 4026531840 cpu: 202.7 elap: 8.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26301948D+01-6.30199157D+00 4.18371876D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.057465450 -0.014004353 0.048331677 2 8 -0.018874958 0.006238896 -0.013641685 3 8 -0.013547535 -0.003673386 -0.000135627 4 8 -0.003594600 0.007652379 -0.009985500 5 6 -0.004532497 -0.001806030 0.007684066 6 1 -0.001636864 0.000013776 0.000473400 7 1 0.000169692 0.000165237 -0.001722231 8 6 0.007357025 -0.003385974 0.001925480 9 1 0.002918369 0.000412615 0.001825019 10 8 -0.001701424 0.010047495 -0.001246782 11 6 -0.002677474 -0.008974534 -0.004071403 12 1 -0.002511313 -0.001078556 -0.002606017 13 7 -0.011147201 0.018551508 0.004369903 14 6 -0.012687905 -0.012560202 0.005359946 15 1 -0.002861494 -0.003728935 -0.003076870 16 7 0.029852811 -0.023522149 0.001182381 17 6 -0.024639548 0.030702367 -0.006360351 18 6 0.029491641 0.001239785 -0.002038635 19 8 -0.016050941 -0.005852968 0.001370952 20 7 -0.005849879 0.001572790 -0.000511542 21 1 0.003335015 -0.001258856 0.000365724 22 6 0.043009783 -0.014794858 0.001345094 23 7 -0.017840889 0.022799404 -0.004015453 24 1 -0.000504160 -0.005640636 0.000995261 25 1 0.005237255 -0.003146139 0.000324745 26 7 -0.029755106 0.020506576 -0.003536049 27 6 0.003277269 -0.033251375 0.010970443 28 6 0.004489201 0.019286058 -0.003554661 29 1 0.002603028 0.002513876 -0.001875368 30 6 0.004349615 -0.006642023 -0.000060894 31 1 -0.003124594 0.001632753 0.003208558 32 1 0.000353746 0.003526830 -0.001983163 33 8 -0.024723712 -0.018225655 0.017744232 34 78 0.008528552 0.026960604 0.001705800 35 7 -0.004969178 -0.000626739 0.017416199 36 7 -0.003623167 -0.005456993 -0.008712141 37 7 -0.001525653 -0.012496534 0.001640208 38 1 0.000271095 0.000588112 0.000705419 39 1 0.001502169 0.001620110 -0.000512630 40 1 0.000651462 0.000803755 -0.001210885 41 1 0.000846061 0.001003879 -0.000733295 42 1 0.000572912 0.004295538 0.005781632 43 1 0.001933396 0.001093825 0.001030482 44 1 -0.001564805 0.000234262 -0.001095889 45 1 -0.000082970 0.001415442 -0.002940455 46 1 0.001141116 -0.001016698 -0.018880565 47 15 0.057526752 -0.029562910 -0.100743462 48 8 -0.021969274 0.010951226 0.022938768 49 8 -0.012573703 -0.000169773 0.032946989 50 8 0.002994481 0.030132487 0.037697667 51 6 -0.023298553 -0.017957629 -0.010956686 52 1 0.005100554 0.001997229 0.001174123 53 1 0.002190508 0.001873609 0.001747747 54 1 0.004103571 0.000905535 0.000583565 55 8 -0.011808917 -0.017172786 -0.036558693 56 6 -0.001598704 0.026366150 0.006614030 57 1 -0.000411974 -0.003619821 0.001319742 58 1 0.000231602 -0.003190721 -0.003346149 59 1 0.000184860 -0.004286873 0.005333829 ------------------------------------------------------------------- Cartesian Forces: Max 0.100743462 RMS 0.015797047 Leave Link 716 at Mon Dec 8 19:07:27 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 0.042774394 RMS 0.007781617 Search for a local minimum. Step number 3 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77816D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -5.80D-02 DEPred=-1.74D-01 R= 3.33D-01 Trust test= 3.33D-01 RLast= 3.46D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00235 0.00277 0.00515 0.00646 Eigenvalues --- 0.00675 0.00835 0.00987 0.01062 0.01077 Eigenvalues --- 0.01296 0.01411 0.01641 0.01762 0.01845 Eigenvalues --- 0.01941 0.02126 0.02203 0.02250 0.02290 Eigenvalues --- 0.02425 0.02764 0.02765 0.02964 0.03224 Eigenvalues --- 0.03246 0.03321 0.03466 0.03567 0.03754 Eigenvalues --- 0.03822 0.03960 0.03977 0.04061 0.04096 Eigenvalues --- 0.04289 0.04846 0.05011 0.05349 0.05588 Eigenvalues --- 0.05652 0.05926 0.06389 0.06540 0.07069 Eigenvalues --- 0.07640 0.07925 0.08999 0.10036 0.10221 Eigenvalues --- 0.10340 0.10666 0.10748 0.10932 0.11397 Eigenvalues --- 0.11642 0.11889 0.12651 0.13383 0.14639 Eigenvalues --- 0.15013 0.15088 0.15713 0.15748 0.15903 Eigenvalues --- 0.15939 0.15960 0.15975 0.15978 0.15983 Eigenvalues --- 0.15988 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16232 0.16466 Eigenvalues --- 0.17324 0.17546 0.18494 0.18945 0.19981 Eigenvalues --- 0.21637 0.21726 0.23138 0.23559 0.23802 Eigenvalues --- 0.23916 0.24885 0.24949 0.24953 0.24970 Eigenvalues --- 0.24972 0.24987 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27784 0.28268 Eigenvalues --- 0.28516 0.28978 0.31607 0.33155 0.34138 Eigenvalues --- 0.34187 0.34199 0.34272 0.34286 0.34318 Eigenvalues --- 0.34340 0.34401 0.34474 0.34574 0.34592 Eigenvalues --- 0.34720 0.34813 0.35026 0.35758 0.35972 Eigenvalues --- 0.36089 0.36760 0.37663 0.39323 0.41841 Eigenvalues --- 0.42334 0.42882 0.43238 0.43306 0.43464 Eigenvalues --- 0.43491 0.43588 0.43650 0.43700 0.43769 Eigenvalues --- 0.43789 0.43968 0.44295 0.44327 0.46475 Eigenvalues --- 0.48442 0.48900 0.49046 0.50255 0.51447 Eigenvalues --- 0.55177 0.56931 0.59529 0.62028 0.63097 Eigenvalues --- 0.64838 0.66089 0.66534 0.69177 0.93467 Eigenvalues --- 1.62570 RFO step: Lambda=-5.81487118D-02 EMin= 2.24494922D-03 Quartic linear search produced a step of 0.28851. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.13005362 RMS(Int)= 0.00172089 Iteration 2 RMS(Cart)= 0.00416878 RMS(Int)= 0.00020865 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00020863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020863 ITry= 1 IFail=0 DXMaxC= 5.39D-01 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 2.87608 -0.02350 -0.00645 -0.01513 -0.02158 2.85450 R2 2.88515 0.01132 0.00080 0.00888 0.00968 2.89483 R3 3.06290 0.01530 0.00498 0.01235 0.01733 3.08024 R4 2.99991 0.02703 0.01005 0.02012 0.03017 3.03008 R5 2.71940 -0.00230 -0.00396 0.00130 -0.00266 2.71674 R6 2.06873 -0.00004 0.00007 -0.00001 0.00005 2.06878 R7 2.07051 -0.00008 0.00016 -0.00004 0.00012 2.07063 R8 2.90891 0.00629 -0.00282 0.00318 0.00036 2.90927 R9 2.06646 -0.00035 -0.00003 -0.00034 -0.00037 2.06609 R10 2.72795 0.00629 0.00124 0.00351 0.00475 2.73270 R11 2.93325 -0.00577 -0.00479 -0.00790 -0.01272 2.92053 R12 2.65288 -0.00211 -0.00183 -0.00634 -0.00814 2.64474 R13 2.06894 -0.00061 -0.00035 -0.00063 -0.00098 2.06796 R14 2.83231 -0.00320 -0.00473 -0.00594 -0.01066 2.82165 R15 2.87822 0.00463 0.00042 0.00249 0.00292 2.88113 R16 2.53917 0.00486 0.00133 0.00210 0.00343 2.54261 R17 2.62241 -0.00623 -0.00240 -0.00523 -0.00761 2.61479 R18 2.04054 -0.00057 -0.00051 0.00056 0.00004 2.04059 R19 2.55867 -0.02077 -0.01045 -0.02076 -0.03122 2.52745 R20 2.57752 0.02201 0.00780 0.01767 0.02546 2.60297 R21 4.21688 -0.01953 -0.01379 -0.03917 -0.05296 4.16392 R22 2.72944 -0.01349 -0.00879 -0.01335 -0.02215 2.70728 R23 2.68217 -0.01328 -0.00679 -0.01009 -0.01689 2.66528 R24 2.32806 0.01524 0.00444 0.00815 0.01259 2.34065 R25 2.66686 0.00091 0.00101 0.00087 0.00187 2.66874 R26 1.92535 -0.00346 -0.00198 -0.00315 -0.00513 1.92022 R27 2.59210 0.00185 0.00084 0.00146 0.00231 2.59440 R28 2.51835 0.01827 0.00749 0.01322 0.02071 2.53906 R29 2.54497 -0.02759 -0.01191 -0.02240 -0.03430 2.51067 R30 1.91856 -0.00479 -0.00276 -0.00435 -0.00711 1.91144 R31 1.91672 -0.00576 -0.00320 -0.00521 -0.00840 1.90831 R32 2.49471 0.01928 0.00735 0.01339 0.02075 2.51546 R33 2.06186 0.00079 0.00015 0.00077 0.00092 2.06278 R34 2.88872 0.00151 -0.00173 0.00269 0.00097 2.88969 R35 2.73379 -0.02102 -0.00987 -0.02056 -0.03043 2.70336 R36 2.06681 -0.00162 -0.00008 -0.00145 -0.00153 2.06528 R37 2.06281 -0.00015 -0.00018 -0.00016 -0.00034 2.06247 R38 3.05910 0.01561 0.00252 0.01181 0.01433 3.07343 R39 4.00496 -0.00755 0.00097 -0.01633 -0.01535 3.98960 R40 3.95662 0.00142 0.00356 0.00085 0.00441 3.96103 R41 3.96073 0.00923 0.01225 0.01094 0.02319 3.98392 R42 1.93514 -0.00071 -0.00073 -0.00088 -0.00161 1.93354 R43 1.93347 -0.00178 -0.00045 -0.00158 -0.00203 1.93144 R44 1.93829 0.00885 0.00174 0.00753 0.00927 1.94756 R45 1.93319 -0.00144 -0.00074 -0.00131 -0.00204 1.93115 R46 1.95459 0.00269 0.00079 0.00232 0.00310 1.95770 R47 1.93543 -0.00141 -0.00072 -0.00127 -0.00200 1.93344 R48 1.94034 -0.00093 0.00011 -0.00072 -0.00061 1.93973 R49 1.93708 0.00017 0.00077 0.00030 0.00107 1.93815 R50 1.94059 -0.00135 -0.00005 -0.00109 -0.00114 1.93945 R51 2.90337 -0.01528 -0.00188 -0.00911 -0.01099 2.89238 R52 2.89475 -0.01132 -0.00106 -0.00650 -0.00757 2.88718 R53 2.97432 0.03254 0.00905 0.02237 0.03141 3.00573 R54 2.75943 -0.01806 -0.00907 -0.01820 -0.02727 2.73216 R55 2.05790 0.00154 0.00045 0.00151 0.00196 2.05986 R56 2.06326 0.00056 -0.00021 0.00052 0.00031 2.06356 R57 2.06818 -0.00029 -0.00081 -0.00036 -0.00116 2.06701 R58 2.75798 -0.01731 -0.01070 -0.01782 -0.02852 2.72946 R59 2.06644 -0.00027 -0.00043 -0.00029 -0.00072 2.06572 R60 2.06635 0.00017 -0.00062 0.00010 -0.00052 2.06583 R61 2.07609 -0.00484 -0.00348 -0.00509 -0.00857 2.06752 A1 2.00478 0.00825 0.01444 0.00742 0.02178 2.02657 A2 1.96433 0.00357 0.00257 0.00474 0.00718 1.97151 A3 1.93551 0.00263 0.00056 0.00329 0.00384 1.93935 A4 1.79595 0.00443 -0.00266 0.00456 0.00142 1.79737 A5 1.98250 -0.01040 -0.00685 -0.01151 -0.01861 1.96389 A6 1.76141 -0.01058 -0.01087 -0.01043 -0.02155 1.73986 A7 2.19976 -0.02091 0.00305 -0.00224 0.00081 2.20057 A8 1.91683 -0.00478 0.00323 0.01580 0.01890 1.93573 A9 1.92088 -0.01353 0.00185 -0.01831 -0.01652 1.90436 A10 1.83964 0.02873 -0.00918 0.01327 0.00394 1.84359 A11 1.90849 0.00283 0.00099 -0.00560 -0.00455 1.90394 A12 1.95383 -0.00419 0.00207 0.00657 0.00850 1.96233 A13 1.92331 -0.00885 0.00091 -0.01153 -0.01068 1.91263 A14 1.93676 -0.00150 0.00856 0.00053 0.00907 1.94583 A15 1.90394 0.01497 -0.00654 0.02810 0.02166 1.92560 A16 1.96589 -0.00757 -0.00487 -0.01875 -0.02364 1.94224 A17 1.87857 -0.00618 0.00082 -0.01812 -0.01734 1.86122 A18 1.93759 0.00317 -0.00028 0.00230 0.00207 1.93966 A19 1.83608 -0.00254 0.00199 0.00686 0.00884 1.84493 A20 1.92886 0.00206 -0.00164 -0.00657 -0.00826 1.92060 A21 1.95444 0.00267 0.00323 0.00727 0.01050 1.96493 A22 1.84709 -0.00190 -0.00362 -0.00780 -0.01149 1.83561 A23 1.87534 -0.00287 -0.00073 -0.00040 -0.00118 1.87416 A24 1.84164 -0.00668 0.00638 -0.01074 -0.00428 1.83736 A25 1.94603 -0.00318 -0.00036 -0.01324 -0.01355 1.93248 A26 1.99856 0.01233 -0.00482 0.02579 0.02099 2.01955 A27 2.24448 0.00172 -0.01038 -0.00752 -0.01791 2.22658 A28 2.16400 -0.00390 0.00636 0.00525 0.01158 2.17557 A29 1.87364 0.00211 0.00388 0.00211 0.00598 1.87963 A30 2.14494 0.00448 0.00071 0.00881 0.00949 2.15442 A31 1.96295 -0.00137 -0.00210 -0.00184 -0.00398 1.95896 A32 2.17245 -0.00333 0.00101 -0.00739 -0.00640 2.16605 A33 1.83809 0.00226 0.00047 0.00486 0.00532 1.84341 A34 2.10616 -0.00760 0.00120 -0.01889 -0.01767 2.08849 A35 2.33502 0.00532 -0.00175 0.01420 0.01247 2.34749 A36 2.32002 0.00627 -0.00133 0.00816 0.00683 2.32686 A37 1.91494 -0.00623 0.00048 -0.00800 -0.00756 1.90738 A38 2.04822 -0.00004 0.00088 -0.00015 0.00071 2.04893 A39 2.23625 0.01040 0.00525 0.01275 0.01800 2.25425 A40 1.95655 -0.00255 -0.00318 -0.00294 -0.00613 1.95042 A41 2.08993 -0.00786 -0.00210 -0.00979 -0.01188 2.07805 A42 1.99221 -0.00245 -0.00222 -0.00294 -0.00516 1.98705 A43 2.19053 0.00309 0.00292 0.00334 0.00627 2.19680 A44 2.09935 -0.00065 -0.00072 -0.00042 -0.00115 2.09820 A45 2.09986 -0.00729 -0.00391 -0.00860 -0.01252 2.08734 A46 2.13171 0.00048 -0.00003 0.00024 0.00023 2.13194 A47 2.05161 0.00681 0.00394 0.00836 0.01230 2.06391 A48 2.06603 -0.00274 -0.00215 -0.00391 -0.00606 2.05998 A49 2.17039 -0.00061 -0.00019 -0.00100 -0.00120 2.16920 A50 2.04665 0.00335 0.00234 0.00490 0.00724 2.05389 A51 2.00253 -0.00360 -0.00388 -0.00432 -0.00817 1.99436 A52 1.83497 0.00327 -0.00264 0.00302 0.00038 1.83536 A53 2.21210 -0.00588 -0.00061 -0.00704 -0.00765 2.20445 A54 2.23503 0.00259 0.00324 0.00384 0.00707 2.24210 A55 1.96735 -0.00262 -0.00066 0.00107 0.00044 1.96778 A56 1.77634 0.00133 -0.00235 -0.00674 -0.00915 1.76719 A57 1.92841 0.00052 0.00047 -0.00032 0.00016 1.92858 A58 1.95986 0.00325 -0.00129 0.00544 0.00412 1.96398 A59 1.92654 0.00019 0.00043 -0.00298 -0.00259 1.92396 A60 1.89982 -0.00264 0.00341 0.00357 0.00701 1.90683 A61 1.77172 -0.00117 0.00172 -0.00266 -0.00099 1.77073 A62 1.92879 0.00249 -0.00044 0.00549 0.00502 1.93381 A63 2.00366 -0.00260 -0.00158 -0.00637 -0.00797 1.99569 A64 1.82432 0.00402 -0.00166 0.01067 0.00902 1.83334 A65 2.00784 -0.00188 0.00144 -0.00677 -0.00537 2.00247 A66 1.91582 -0.00020 0.00052 0.00120 0.00174 1.91756 A67 2.12345 -0.02155 -0.01239 -0.02577 -0.03816 2.08529 A68 1.58769 -0.00497 0.00146 -0.01717 -0.01575 1.57194 A69 1.62910 -0.00121 -0.00899 0.00521 -0.00377 1.62533 A70 1.56045 0.00115 0.00043 0.00226 0.00263 1.56309 A71 1.50631 0.00508 0.00721 0.00961 0.01681 1.52312 A72 1.94044 0.00262 0.00091 0.00670 0.00767 1.94812 A73 1.96924 0.00132 -0.00010 0.00147 0.00118 1.97042 A74 1.99203 -0.01776 -0.00583 -0.03118 -0.03701 1.95502 A75 1.84786 -0.00038 0.00048 0.00072 0.00107 1.84893 A76 1.89509 0.01004 0.00324 0.01876 0.02220 1.91729 A77 1.80915 0.00574 0.00188 0.00611 0.00777 1.81692 A78 1.93854 0.00056 0.00033 -0.00019 0.00019 1.93873 A79 1.95053 -0.00578 -0.00548 -0.00755 -0.01306 1.93747 A80 1.98246 -0.00031 0.00056 0.00010 0.00061 1.98307 A81 1.81918 0.00087 0.00109 -0.00087 0.00030 1.81948 A82 1.87275 -0.00004 -0.00016 -0.00013 -0.00028 1.87247 A83 1.89150 0.00508 0.00397 0.00900 0.01287 1.90438 A84 1.93680 0.00029 0.00085 0.00002 0.00087 1.93767 A85 2.01173 -0.00254 -0.00092 -0.00405 -0.00498 2.00675 A86 1.96175 -0.00027 0.00018 -0.00049 -0.00031 1.96144 A87 1.83456 0.00119 -0.00025 0.00208 0.00183 1.83639 A88 1.87351 -0.00020 -0.00014 -0.00029 -0.00043 1.87309 A89 1.83518 0.00178 0.00027 0.00317 0.00343 1.83861 A90 1.95136 -0.00647 -0.00400 -0.00840 -0.01341 1.93795 A91 1.95848 -0.01033 -0.00663 -0.01421 -0.02235 1.93614 A92 1.72885 -0.01287 -0.01516 -0.02003 -0.03694 1.69191 A93 1.82566 0.04277 0.03683 0.05914 0.09595 1.92161 A94 1.98753 -0.00741 -0.00528 -0.00912 -0.01538 1.97215 A95 2.01690 -0.01062 -0.00753 -0.01417 -0.02316 1.99374 A96 2.16020 -0.02231 -0.01245 -0.02687 -0.03932 2.12088 A97 1.82026 0.00653 0.00472 0.00943 0.01406 1.83432 A98 1.90187 0.00185 0.00016 0.00309 0.00321 1.90507 A99 1.87829 0.00544 0.00330 0.00840 0.01161 1.88990 A100 1.97459 -0.00576 -0.00372 -0.00901 -0.01278 1.96182 A101 1.93755 -0.00278 -0.00115 -0.00405 -0.00534 1.93221 A102 1.94439 -0.00384 -0.00232 -0.00570 -0.00807 1.93632 A103 2.14902 -0.01574 -0.01061 -0.01890 -0.02950 2.11951 A104 1.88850 0.00393 0.00221 0.00628 0.00843 1.89693 A105 1.91122 0.00378 0.00142 0.00588 0.00726 1.91848 A106 1.82729 0.00422 0.00295 0.00614 0.00903 1.83632 A107 1.93772 -0.00400 -0.00231 -0.00597 -0.00833 1.92939 A108 1.92347 -0.00050 0.00071 -0.00073 -0.00011 1.92337 A109 1.97084 -0.00643 -0.00431 -0.01006 -0.01440 1.95644 A110 3.13542 0.00387 -0.00178 0.01482 0.01303 3.14845 A111 3.06677 0.00623 0.00764 0.01187 0.01944 3.08621 A112 3.13493 -0.00131 -0.00192 -0.00008 -0.00210 3.13283 A113 3.08369 0.00433 0.00478 0.01957 0.02442 3.10811 D1 1.12611 -0.00929 -0.00852 -0.02435 -0.03295 1.09316 D2 -2.98926 0.00567 0.00861 -0.00965 -0.00111 -2.99037 D3 -0.93788 -0.00787 -0.00403 -0.02429 -0.02818 -0.96606 D4 0.73954 0.00092 0.00508 -0.00113 0.00386 0.74339 D5 -1.54922 -0.00385 -0.00968 -0.00435 -0.01367 -1.56289 D6 2.82437 0.00042 0.00224 0.00008 0.00205 2.82642 D7 1.21153 -0.00261 0.00407 0.00097 0.00493 1.21647 D8 -0.89047 0.00548 -0.00030 0.00945 0.00922 -0.88125 D9 -2.96402 0.00660 0.00293 0.02498 0.02796 -2.93606 D10 -2.83705 -0.01024 -0.00209 -0.04506 -0.04720 -2.88426 D11 -0.77027 -0.00941 0.00011 -0.04949 -0.04932 -0.81959 D12 1.26160 -0.00750 -0.00473 -0.03423 -0.03899 1.22261 D13 -0.75382 -0.00056 -0.00273 -0.01423 -0.01697 -0.77079 D14 1.31297 0.00028 -0.00053 -0.01866 -0.01909 1.29388 D15 -2.93835 0.00219 -0.00537 -0.00340 -0.00876 -2.94711 D16 1.37420 -0.00605 0.00056 -0.02501 -0.02452 1.34968 D17 -2.84219 -0.00521 0.00275 -0.02943 -0.02664 -2.86883 D18 -0.81033 -0.00330 -0.00209 -0.01418 -0.01631 -0.82664 D19 1.93125 -0.00503 -0.01459 0.00346 -0.01095 1.92030 D20 -2.24905 -0.00191 -0.00750 0.00952 0.00198 -2.24707 D21 -0.18180 -0.00251 -0.00644 0.00694 0.00044 -0.18135 D22 0.54193 -0.00479 0.01066 -0.02197 -0.01126 0.53067 D23 -1.56101 -0.00820 0.01398 -0.02485 -0.01081 -1.57182 D24 2.70659 -0.00607 0.01109 -0.02534 -0.01420 2.69239 D25 -1.64216 0.00050 0.00322 -0.01015 -0.00696 -1.64912 D26 2.53809 -0.00290 0.00654 -0.01304 -0.00651 2.53158 D27 0.52251 -0.00078 0.00365 -0.01352 -0.00990 0.51261 D28 2.61390 0.00765 0.00128 0.00622 0.00751 2.62141 D29 0.51096 0.00425 0.00460 0.00334 0.00796 0.51892 D30 -1.50463 0.00637 0.00171 0.00285 0.00457 -1.50005 D31 1.91166 -0.00411 0.00661 -0.02824 -0.02160 1.89005 D32 -2.37352 -0.01180 0.01372 -0.04185 -0.02814 -2.40166 D33 -0.23095 0.00013 0.00551 -0.01600 -0.01046 -0.24142 D34 1.47119 -0.00707 -0.01726 -0.02158 -0.03886 1.43233 D35 -1.61452 -0.00525 -0.01293 -0.01754 -0.03050 -1.64502 D36 -2.73768 -0.00810 -0.01222 -0.02209 -0.03430 -2.77198 D37 0.45979 -0.00628 -0.00790 -0.01805 -0.02594 0.43385 D38 -0.59096 -0.00922 -0.01102 -0.03045 -0.04145 -0.63241 D39 2.60651 -0.00740 -0.00669 -0.02641 -0.03310 2.57342 D40 0.54657 0.00177 -0.00177 0.01768 0.01589 0.56246 D41 -1.38125 -0.00310 -0.00056 0.00497 0.00439 -1.37686 D42 2.72381 -0.00286 0.00033 0.00379 0.00413 2.72794 D43 -1.60122 0.00238 -0.00509 0.01725 0.01214 -1.58907 D44 2.75415 -0.00248 -0.00388 0.00454 0.00064 2.75479 D45 0.57602 -0.00225 -0.00298 0.00337 0.00038 0.57640 D46 2.59264 0.00471 -0.00976 0.02284 0.01312 2.60576 D47 0.66481 -0.00015 -0.00855 0.01013 0.00162 0.66643 D48 -1.51331 0.00008 -0.00765 0.00896 0.00136 -1.51195 D49 -0.04009 -0.00120 -0.00106 -0.00217 -0.00333 -0.04342 D50 -3.10388 0.00190 0.00468 0.00388 0.00850 -3.09538 D51 3.05296 -0.00295 -0.00471 -0.00554 -0.01025 3.04271 D52 -0.01082 0.00016 0.00103 0.00051 0.00158 -0.00924 D53 3.09527 -0.00044 -0.00281 0.00090 -0.00203 3.09324 D54 -0.09333 -0.00076 -0.00287 -0.00276 -0.00570 -0.09903 D55 -0.00057 0.00102 0.00105 0.00451 0.00565 0.00508 D56 3.09401 0.00070 0.00099 0.00085 0.00198 3.09600 D57 0.01777 -0.00148 -0.00285 -0.00561 -0.00846 0.00931 D58 3.07692 -0.00125 -0.00373 -0.00279 -0.00647 3.07045 D59 -3.04458 0.00128 0.00301 -0.00031 0.00263 -3.04194 D60 0.01457 0.00150 0.00214 0.00252 0.00462 0.01919 D61 3.12668 -0.00017 -0.00093 0.00376 0.00292 3.12959 D62 -0.01760 0.00209 0.00336 0.00840 0.01183 -0.00577 D63 0.08335 0.00051 -0.00012 0.00283 0.00272 0.08607 D64 -3.06092 0.00277 0.00417 0.00747 0.01164 -3.04929 D65 0.58711 -0.00572 -0.00711 -0.02452 -0.03168 0.55543 D66 -2.61189 -0.00133 -0.00219 -0.00500 -0.00727 -2.61916 D67 -2.66473 -0.00591 -0.00808 -0.02210 -0.03017 -2.69490 D68 0.41946 -0.00152 -0.00317 -0.00258 -0.00576 0.41370 D69 -1.58875 -0.00124 -0.00106 -0.00801 -0.00901 -1.59776 D70 0.49236 -0.00230 -0.00178 -0.01045 -0.01217 0.48018 D71 2.59842 -0.00238 -0.00096 -0.01259 -0.01350 2.58492 D72 1.43607 -0.00104 -0.00392 -0.00074 -0.00467 1.43140 D73 -2.76601 -0.00210 -0.00464 -0.00318 -0.00783 -2.77384 D74 -0.65995 -0.00219 -0.00383 -0.00533 -0.00915 -0.66911 D75 -0.09856 0.00178 0.00284 0.00552 0.00837 -0.09019 D76 3.07611 0.00212 0.00385 0.00512 0.00898 3.08509 D77 3.04588 -0.00061 -0.00170 0.00061 -0.00111 3.04477 D78 -0.06263 -0.00026 -0.00069 0.00021 -0.00049 -0.06313 D79 0.01151 -0.00207 -0.00288 -0.00825 -0.01106 0.00045 D80 -3.08225 -0.00144 -0.00268 -0.00412 -0.00675 -3.08899 D81 -3.13230 -0.00020 0.00063 -0.00440 -0.00374 -3.13604 D82 0.05713 0.00044 0.00083 -0.00028 0.00057 0.05771 D83 3.12996 0.00013 -0.00002 0.00016 0.00015 3.13011 D84 0.03871 0.00037 0.00053 0.00071 0.00125 0.03996 D85 0.01834 0.00006 0.00075 -0.00067 0.00007 0.01840 D86 -3.07291 0.00030 0.00130 -0.00012 0.00117 -3.07175 D87 -3.13536 -0.00044 -0.00063 -0.00097 -0.00159 -3.13695 D88 0.00294 -0.00016 -0.00005 -0.00117 -0.00122 0.00171 D89 0.05944 -0.00014 -0.00002 -0.00033 -0.00034 0.05909 D90 -3.08546 0.00014 0.00056 -0.00053 0.00003 -3.08543 D91 -3.12882 0.00036 0.00055 0.00029 0.00084 -3.12798 D92 -0.00398 0.00003 0.00012 -0.00022 -0.00010 -0.00407 D93 0.01592 0.00010 0.00001 0.00050 0.00051 0.01643 D94 3.14077 -0.00023 -0.00042 -0.00001 -0.00043 3.14033 D95 -0.01771 0.00011 -0.00010 0.00084 0.00072 -0.01699 D96 3.12067 0.00035 0.00043 0.00061 0.00104 3.12171 D97 -3.09751 0.00030 0.00003 0.00458 0.00457 -3.09293 D98 -0.01355 -0.00016 -0.00022 -0.00004 -0.00027 -0.01382 D99 -0.62386 -0.00493 -0.00160 -0.01020 -0.01174 -0.63560 D100 1.38277 -0.00126 -0.00200 -0.00155 -0.00351 1.37927 D101 -2.79829 0.00020 -0.00166 0.00345 0.00181 -2.79648 D102 -2.73203 -0.00421 0.00126 -0.01006 -0.00875 -2.74078 D103 -0.72540 -0.00055 0.00087 -0.00141 -0.00052 -0.72592 D104 1.37672 0.00091 0.00120 0.00360 0.00480 1.38152 D105 1.41261 -0.00475 -0.00082 -0.01240 -0.01321 1.39939 D106 -2.86395 -0.00109 -0.00122 -0.00375 -0.00498 -2.86892 D107 -0.76183 0.00037 -0.00088 0.00125 0.00034 -0.76148 D108 -1.58240 0.00274 0.00152 0.00239 0.00389 -1.57852 D109 0.60554 -0.00012 0.00131 0.00138 0.00270 0.60824 D110 2.76405 0.00230 0.00226 0.00863 0.01091 2.77496 D111 1.72460 0.01982 0.01842 0.02651 0.04429 1.76889 D112 -0.32046 -0.02320 -0.02104 -0.03338 -0.05346 -0.37392 D113 -2.45814 0.00138 0.00121 0.00130 0.00219 -2.45595 D114 1.36389 -0.00014 0.00013 -0.00344 -0.00324 1.36065 D115 -2.84626 0.00209 0.00131 0.00310 0.00430 -2.84197 D116 -0.78694 -0.00214 -0.00050 -0.01012 -0.01068 -0.79762 D117 -1.78399 -0.00170 -0.00168 -0.00450 -0.00593 -1.78992 D118 0.28904 0.00053 -0.00050 0.00204 0.00161 0.29065 D119 2.34836 -0.00369 -0.00232 -0.01118 -0.01337 2.33500 D120 -0.90033 -0.00112 -0.00123 -0.00460 -0.00596 -0.90629 D121 1.11113 -0.00206 -0.00173 -0.00475 -0.00682 1.10431 D122 -2.98953 -0.00329 -0.00406 -0.00782 -0.01199 -3.00152 D123 1.14145 0.00325 0.00264 0.00849 0.01117 1.15263 D124 -3.13027 0.00232 0.00214 0.00834 0.01032 -3.11995 D125 -0.94775 0.00109 -0.00019 0.00527 0.00515 -0.94260 D126 -3.07011 -0.00160 0.00011 -0.01018 -0.00993 -3.08004 D127 -1.05865 -0.00254 -0.00039 -0.01033 -0.01078 -1.06943 D128 1.12387 -0.00377 -0.00272 -0.01340 -0.01595 1.10792 D129 -2.27533 -0.00017 -0.00084 0.00213 0.00123 -2.27410 D130 -0.25180 -0.00233 -0.00271 -0.00378 -0.00633 -0.25813 D131 1.89493 -0.00032 -0.00128 0.00238 0.00103 1.89595 D132 0.87293 0.00114 0.00108 0.00221 0.00334 0.87626 D133 2.89646 -0.00102 -0.00079 -0.00370 -0.00423 2.89223 D134 -1.24000 0.00099 0.00065 0.00246 0.00313 -1.23687 D135 -2.17814 0.00397 0.00539 0.01632 0.02172 -2.15642 D136 -0.09571 0.00396 0.00505 0.01621 0.02127 -0.07443 D137 2.00684 0.00421 0.00485 0.01701 0.02187 2.02871 D138 1.02135 -0.00036 0.00061 -0.00325 -0.00270 1.01865 D139 3.10379 -0.00037 0.00027 -0.00336 -0.00315 3.10064 D140 -1.07685 -0.00012 0.00008 -0.00257 -0.00255 -1.07940 D141 3.04681 -0.00230 -0.00185 -0.00346 -0.00501 3.04180 D142 -1.16277 -0.02068 -0.01885 -0.02906 -0.04723 -1.21000 D143 0.95175 0.02328 0.02104 0.03304 0.05309 1.00484 D144 -2.79562 0.00108 0.00094 0.00094 0.00196 -2.79366 D145 -0.68228 -0.00112 -0.00072 -0.00282 -0.00354 -0.68583 D146 1.42843 -0.00146 -0.00148 -0.00293 -0.00450 1.42394 D147 -1.19133 0.00200 0.00217 0.00362 0.00583 -1.18550 D148 0.92294 0.00180 0.00155 0.00371 0.00527 0.92821 D149 3.04064 -0.00140 -0.00111 -0.00159 -0.00274 3.03789 Item Value Threshold Converged? Maximum Force 0.042774 0.000450 NO RMS Force 0.007782 0.000300 NO Maximum Displacement 0.538916 0.001800 NO RMS Displacement 0.131460 0.001200 NO Predicted change in Energy=-3.039391D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:07:27 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.223587 14.672107 -0.374967 2 8 0 21.622435 14.384683 0.117312 3 8 0 19.082873 14.284357 0.571111 4 8 0 19.956212 16.257984 -0.640252 5 6 0 20.637952 17.082563 -1.600513 6 1 0 20.357388 16.806170 -2.621969 7 1 0 21.719470 16.955273 -1.479096 8 6 0 20.246827 18.531019 -1.255373 9 1 0 20.495932 19.217779 -2.068806 10 8 0 18.818616 18.630837 -1.051883 11 6 0 18.541691 18.859569 0.300778 12 1 0 18.192677 19.879006 0.491731 13 7 0 17.377091 17.979697 0.615477 14 6 0 17.397179 16.668470 0.916510 15 1 0 18.298684 16.074154 0.927264 16 7 0 16.168258 16.170086 1.090270 17 6 0 15.307114 17.223629 0.876258 18 6 0 13.879902 17.346357 0.897262 19 8 0 13.021161 16.465563 1.041989 20 7 0 13.465962 18.678853 0.679283 21 1 0 12.457146 18.800582 0.677249 22 6 0 14.291250 19.746218 0.425343 23 7 0 13.760168 20.966672 0.241638 24 1 0 14.389064 21.733876 0.044141 25 1 0 12.770953 21.167234 0.273217 26 7 0 15.611856 19.618137 0.356499 27 6 0 16.053658 18.381439 0.573939 28 6 0 20.891538 18.984576 0.073963 29 1 0 21.851928 18.501649 0.263628 30 6 0 19.818706 18.571280 1.082198 31 1 0 19.956226 17.495578 1.217776 32 1 0 19.879669 19.077547 2.047161 33 8 0 21.039561 20.407227 0.099209 34 78 0 15.908366 14.013417 1.459634 35 7 0 17.767265 13.958083 2.458948 36 7 0 14.021080 13.968119 0.548761 37 7 0 15.680595 11.945907 1.803185 38 1 0 15.541320 11.439288 0.921391 39 1 0 16.482721 11.490423 2.251556 40 1 0 14.877103 11.736142 2.406278 41 1 0 13.335163 13.503679 1.147200 42 1 0 13.645112 14.925551 0.425463 43 1 0 14.012904 13.486206 -0.353730 44 1 0 17.695887 14.331650 3.408820 45 1 0 18.137920 13.010660 2.557128 46 1 0 18.500593 14.461972 1.938877 47 15 0 22.411933 21.079103 -0.457860 48 8 0 22.215075 21.642570 -1.867270 49 8 0 23.556571 20.067157 -0.452100 50 8 0 22.535968 22.211389 0.652294 51 6 0 23.691568 23.077381 0.722793 52 1 0 23.685458 23.477012 1.736908 53 1 0 24.589955 22.493950 0.510768 54 1 0 23.564415 23.879593 -0.009819 55 8 0 20.007166 14.109752 -1.860892 56 6 0 20.498961 12.809662 -2.253454 57 1 0 21.591734 12.836392 -2.261540 58 1 0 20.138942 12.048984 -1.555728 59 1 0 20.117388 12.652306 -3.266698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286269 0.0518172 0.0399505 Leave Link 202 at Mon Dec 8 19:07:27 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4607.6533335476 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:07:28 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= 19306 NPrTT= 120500 LenC2= 14844 LenP2D= 49049. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.29D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:07:28 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:07:28 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.010963 -0.007997 -0.189940 Rot= 0.999995 0.000568 0.003045 -0.000204 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31485303821 Leave Link 401 at Mon Dec 8 19:07:29 2025, MaxMem= 4026531840 cpu: 34.1 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.36092583575 DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.36092583575 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-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= 1.623 Goal= None Shift= 0.000 GapD= 1.623 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.05D-04 MaxDP=4.99D-02 OVMax= 2.14D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 9.04D-04 CP: 9.98D-01 E= -2465.39508797472 Delta-E= -0.034162138978 Rises=F Damp=F DIIS: error= 7.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.39508797472 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 7.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-03 BMatP= 3.08D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.30D-02 Coeff-Com: 0.174D+00 0.826D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.161D+00 0.839D+00 Gap= -0.058 Goal= None Shift= 0.000 RMSDP=4.88D-03 MaxDP=5.74D-01 DE=-3.42D-02 OVMax= 1.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.78D-03 CP: 9.94D-01 -8.17D-02 E= -2461.16990593337 Delta-E= 4.225182041358 Rises=F Damp=F DIIS: error= 1.07D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.39508797472 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 1.07D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D+00 BMatP= 6.78D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.974D+00 0.259D-01 Coeff: 0.000D+00 0.974D+00 0.259D-01 Gap= -0.022 Goal= None Shift= 0.000 RMSDP=3.65D-03 MaxDP=4.59D-01 DE= 4.23D+00 OVMax= 9.97D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-03 CP: 9.98D-01 -1.30D-01 4.17D-01 E= -2464.29972370543 Delta-E= -3.129817772069 Rises=F Damp=F DIIS: error= 5.60D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2465.39508797472 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 5.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-01 BMatP= 6.78D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.934D+00 0.000D+00 0.661D-01 Coeff: 0.000D+00 0.934D+00 0.000D+00 0.661D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=2.34D-01 DE=-3.13D+00 OVMax= 6.26D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-03 CP: 1.00D+00 -5.20D-01 2.26D-01 4.25D-01 E= -2465.10215009041 Delta-E= -0.802426384979 Rises=F Damp=F DIIS: error= 3.29D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -2465.39508797472 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 3.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-01 BMatP= 6.78D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.874D+00 0.000D+00 0.000D+00 0.126D+00 Coeff: 0.000D+00 0.874D+00 0.000D+00 0.000D+00 0.126D+00 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=2.41D-01 DE=-8.02D-01 OVMax= 5.19D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.88D-04 CP: 1.00D+00 5.02D-01 2.19D-02 5.62D-02 3.22D-01 E= -2465.39996408553 Delta-E= -0.297813995120 Rises=F Damp=F DIIS: error= 5.29D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.39996408553 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 6.78D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02 Coeff-Com: -0.193D-01 0.486D+00 0.549D-02 0.489D-02-0.450D-02 0.527D+00 Coeff-En: 0.000D+00 0.378D+00 0.000D+00 0.000D+00 0.000D+00 0.622D+00 Coeff: -0.183D-01 0.481D+00 0.520D-02 0.463D-02-0.426D-02 0.532D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=1.63D-02 DE=-2.98D-01 OVMax= 6.29D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.13D-05 CP: 9.99D-01 6.60D-01 1.25D-02 3.12D-02 2.60D-01 CP: 6.76D-01 E= -2465.40388970172 Delta-E= -0.003925616185 Rises=F Damp=F DIIS: error= 5.39D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.40388970172 IErMin= 7 ErrMin= 5.39D-04 ErrMax= 5.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 4.29D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: -0.123D-01 0.202D+00 0.246D-03 0.598D-02-0.110D-01 0.318D+00 Coeff-Com: 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.381D-01 Coeff-En: 0.962D+00 Coeff: -0.123D-01 0.201D+00 0.245D-03 0.595D-02-0.109D-01 0.317D+00 Coeff: 0.499D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.18D-02 DE=-3.93D-03 OVMax= 4.79D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 5.52D-01 2.01D-02 4.97D-02 3.19D-01 CP: 8.50D-01 7.42D-01 E= -2465.40326067169 Delta-E= 0.000629030033 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.40388970172 IErMin= 7 ErrMin= 5.39D-04 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: -0.779D-02 0.131D+00 0.285D-03 0.169D-03-0.173D-01 0.219D+00 Coeff-Com: 0.361D+00 0.313D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.781D+00 0.219D+00 Coeff: -0.774D-02 0.130D+00 0.283D-03 0.168D-03-0.172D-01 0.218D+00 Coeff: 0.364D+00 0.313D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=5.60D-03 DE= 6.29D-04 OVMax= 2.27D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 7.17D-06 CP: 9.99D-01 6.04D-01 1.62D-02 4.06D-02 2.91D-01 CP: 7.83D-01 7.18D-01 5.37D-01 E= -2465.40392264142 Delta-E= -0.000661969730 Rises=F Damp=F DIIS: error= 7.88D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.40392264142 IErMin= 7 ErrMin= 5.39D-04 ErrMax= 7.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-05 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: -0.364D-02 0.731D-01-0.119D-03 0.464D-03-0.123D-01 0.800D-01 Coeff-Com: 0.108D+00-0.576D-01 0.812D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.457D+00 0.000D+00 0.543D+00 Coeff: -0.362D-02 0.727D-01-0.119D-03 0.462D-03-0.122D-01 0.796D-01 Coeff: 0.109D+00-0.572D-01 0.811D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=7.46D-03 DE=-6.62D-04 OVMax= 3.29D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.99D-01 6.82D-01 1.14D-02 2.96D-02 2.43D-01 CP: 6.94D-01 6.12D-01 1.53D-01 1.25D+00 E= -2465.40406831504 Delta-E= -0.000145673623 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.40406831504 IErMin=10 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 9.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.137D-02 0.229D-01-0.155D-03 0.115D-02-0.415D-02 0.139D-01 Coeff-Com: 0.300D-01-0.468D-01 0.547D+00 0.437D+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 0.307D+00 0.693D+00 Coeff: -0.137D-02 0.228D-01-0.155D-03 0.115D-02-0.413D-02 0.138D-01 Coeff: 0.299D-01-0.467D-01 0.546D+00 0.438D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.79D-03 DE=-1.46D-04 OVMax= 6.26D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.28D-06 CP: 9.99D-01 6.98D-01 1.06D-02 2.79D-02 2.34D-01 CP: 6.80D-01 5.96D-01 8.99D-02 1.35D+00 8.78D-01 E= -2465.40402208324 Delta-E= 0.000046231796 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.40406831504 IErMin=10 ErrMin= 3.43D-04 ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.687D-03 0.666D-02-0.808D-05 0.627D-03-0.217D-02 0.113D-01 Coeff-Com: 0.334D-01 0.687D-01 0.294D+00 0.134D+00 0.454D+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 0.400D+00 0.000D+00 0.600D+00 Coeff: -0.687D-03 0.666D-02-0.808D-05 0.627D-03-0.217D-02 0.113D-01 Coeff: 0.334D-01 0.687D-01 0.294D+00 0.134D+00 0.454D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=2.23D-03 DE= 4.62D-05 OVMax= 9.25D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.99D-01 6.76D-01 1.19D-02 3.07D-02 2.47D-01 CP: 7.07D-01 6.26D-01 2.07D-01 1.22D+00 7.43D-01 CP: 7.28D-01 E= -2465.40409421728 Delta-E= -0.000072134038 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.40409421728 IErMin=12 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.175D-04-0.264D-02 0.184D-04 0.114D-03-0.686D-03 0.337D-02 Coeff-Com: 0.144D-01 0.788D-01 0.110D+00-0.970D-01 0.172D+00 0.721D+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 0.209D+00 0.000D+00 0.000D+00 0.791D+00 Coeff: -0.174D-04-0.263D-02 0.184D-04 0.114D-03-0.684D-03 0.336D-02 Coeff: 0.144D-01 0.787D-01 0.110D+00-0.967D-01 0.172D+00 0.722D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.53D-03 DE=-7.21D-05 OVMax= 6.79D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 9.99D-01 6.60D-01 1.28D-02 3.29D-02 2.57D-01 CP: 7.27D-01 6.49D-01 2.89D-01 1.12D+00 6.03D-01 CP: 7.44D-01 8.07D-01 E= -2465.40411056426 Delta-E= -0.000016346982 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.40411056426 IErMin=13 ErrMin= 5.04D-06 ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 8.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-04-0.230D-02 0.563D-05 0.212D-04-0.183D-03 0.102D-03 Coeff-Com: 0.321D-02 0.362D-01 0.409D-01-0.676D-01 0.426D-01 0.437D+00 Coeff-Com: 0.510D+00 Coeff: 0.739D-04-0.230D-02 0.563D-05 0.212D-04-0.183D-03 0.102D-03 Coeff: 0.321D-02 0.362D-01 0.409D-01-0.676D-01 0.426D-01 0.437D+00 Coeff: 0.510D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.18D-07 MaxDP=7.44D-05 DE=-1.63D-05 OVMax= 2.78D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 9.99D-01 6.60D-01 1.28D-02 3.29D-02 2.57D-01 CP: 7.27D-01 6.50D-01 2.93D-01 1.13D+00 6.01D-01 CP: 7.33D-01 9.35D-01 7.71D-01 E= -2465.40411055464 Delta-E= 0.000000009622 Rises=F Damp=F DIIS: error= 9.85D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2465.40411056426 IErMin=13 ErrMin= 5.04D-06 ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-04-0.961D-03 0.204D-05-0.964D-06-0.307D-04-0.320D-03 Coeff-Com: -0.623D-04 0.112D-01 0.105D-01-0.253D-01 0.905D-02 0.168D+00 Coeff-Com: 0.301D+00 0.526D+00 Coeff: 0.415D-04-0.961D-03 0.204D-05-0.964D-06-0.307D-04-0.320D-03 Coeff: -0.623D-04 0.112D-01 0.105D-01-0.253D-01 0.905D-02 0.168D+00 Coeff: 0.301D+00 0.526D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=3.69D-05 DE= 9.62D-09 OVMax= 1.65D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 9.99D-01 6.60D-01 1.28D-02 3.29D-02 2.57D-01 CP: 7.27D-01 6.49D-01 2.91D-01 1.14D+00 6.05D-01 CP: 7.33D-01 9.34D-01 8.47D-01 8.71D-01 E= -2465.40411057913 Delta-E= -0.000000024488 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.40411057913 IErMin=15 ErrMin= 3.74D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.202D-03 0.539D-07-0.310D-05 0.105D-04-0.127D-03 Coeff-Com: -0.446D-03 0.131D-02-0.173D-02-0.491D-02 0.171D-02 0.315D-01 Coeff-Com: 0.832D-01 0.242D+00 0.647D+00 Coeff: 0.119D-04-0.202D-03 0.539D-07-0.310D-05 0.105D-04-0.127D-03 Coeff: -0.446D-03 0.131D-02-0.173D-02-0.491D-02 0.171D-02 0.315D-01 Coeff: 0.832D-01 0.242D+00 0.647D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=7.31D-06 DE=-2.45D-08 OVMax= 2.64D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 9.99D-01 6.60D-01 1.28D-02 3.29D-02 2.57D-01 CP: 7.27D-01 6.49D-01 2.91D-01 1.14D+00 6.06D-01 CP: 7.32D-01 9.46D-01 8.81D-01 9.95D-01 1.00D+00 E= -2465.40411058106 Delta-E= -0.000000001934 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2465.40411058106 IErMin=16 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.298D-04-0.454D-07-0.180D-05 0.966D-05-0.435D-04 Coeff-Com: -0.359D-03-0.105D-02-0.273D-02 0.150D-02 0.131D-02-0.633D-02 Coeff-Com: 0.664D-02 0.737D-01 0.420D+00 0.508D+00 Coeff: 0.107D-05 0.298D-04-0.454D-07-0.180D-05 0.966D-05-0.435D-04 Coeff: -0.359D-03-0.105D-02-0.273D-02 0.150D-02 0.131D-02-0.633D-02 Coeff: 0.664D-02 0.737D-01 0.420D+00 0.508D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.50D-05 DE=-1.93D-09 OVMax= 6.87D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 9.99D-01 6.60D-01 1.28D-02 3.29D-02 2.57D-01 CP: 7.26D-01 6.49D-01 2.90D-01 1.14D+00 6.08D-01 CP: 7.31D-01 9.47D-01 8.97D-01 1.03D+00 1.15D+00 CP: 9.23D-01 E= -2465.40411058323 Delta-E= -0.000000002163 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2465.40411058323 IErMin=17 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-06 0.437D-04-0.459D-07-0.662D-06 0.376D-05-0.691D-06 Coeff-Com: -0.148D-03-0.701D-03-0.152D-02 0.130D-02 0.763D-03-0.795D-02 Coeff-Com: -0.848D-02 0.222D-02 0.127D+00 0.265D+00 0.622D+00 Coeff: -0.858D-06 0.437D-04-0.459D-07-0.662D-06 0.376D-05-0.691D-06 Coeff: -0.148D-03-0.701D-03-0.152D-02 0.130D-02 0.763D-03-0.795D-02 Coeff: -0.848D-02 0.222D-02 0.127D+00 0.265D+00 0.622D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=3.35D-06 DE=-2.16D-09 OVMax= 1.40D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.55D-09 CP: 9.99D-01 6.60D-01 1.28D-02 3.28D-02 2.57D-01 CP: 7.26D-01 6.49D-01 2.90D-01 1.15D+00 6.09D-01 CP: 7.30D-01 9.49D-01 9.05D-01 1.06D+00 1.22D+00 CP: 1.09D+00 1.05D+00 E= -2465.40411058356 Delta-E= -0.000000000330 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2465.40411058356 IErMin=18 ErrMin= 4.11D-08 ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-06 0.178D-04 0.517D-08-0.176D-06 0.133D-05 0.953D-05 Coeff-Com: -0.386D-04-0.189D-03-0.729D-03 0.281D-03 0.305D-03-0.353D-02 Coeff-Com: -0.569D-02-0.981D-02 0.124D-01 0.845D-01 0.387D+00 0.535D+00 Coeff: -0.414D-06 0.178D-04 0.517D-08-0.176D-06 0.133D-05 0.953D-05 Coeff: -0.386D-04-0.189D-03-0.729D-03 0.281D-03 0.305D-03-0.353D-02 Coeff: -0.569D-02-0.981D-02 0.124D-01 0.845D-01 0.387D+00 0.535D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=8.80D-07 DE=-3.30D-10 OVMax= 3.09D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.34D-09 CP: 9.99D-01 6.60D-01 1.28D-02 3.28D-02 2.57D-01 CP: 7.26D-01 6.49D-01 2.90D-01 1.15D+00 6.09D-01 CP: 7.30D-01 9.50D-01 9.10D-01 1.07D+00 1.25D+00 CP: 1.15D+00 1.20D+00 9.48D-01 E= -2465.40411058352 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -2465.40411058356 IErMin=18 ErrMin= 4.11D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 1.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-07 0.374D-05 0.972D-08-0.165D-07 0.110D-06 0.659D-05 Coeff-Com: -0.434D-05 0.158D-04-0.250D-03-0.102D-03 0.106D-03-0.890D-03 Coeff-Com: -0.201D-02-0.646D-02-0.150D-01 0.555D-02 0.119D+00 0.321D+00 Coeff-Com: 0.579D+00 Coeff: -0.841D-07 0.374D-05 0.972D-08-0.165D-07 0.110D-06 0.659D-05 Coeff: -0.434D-05 0.158D-04-0.250D-03-0.102D-03 0.106D-03-0.890D-03 Coeff: -0.201D-02-0.646D-02-0.150D-01 0.555D-02 0.119D+00 0.321D+00 Coeff: 0.579D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.48D-09 MaxDP=4.44D-07 DE= 3.64D-11 OVMax= 1.53D-06 SCF Done: E(RB3LYP) = -2465.40411058 A.U. after 19 cycles NFock= 19 Conv=0.55D-08 -V/T= 2.0385 KE= 2.374026434387D+03 PE=-1.498692961127D+04 EE= 5.539845732752D+03 Leave Link 502 at Mon Dec 8 19:08:20 2025, MaxMem= 4026531840 cpu: 1199.3 elap: 50.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:08:20 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= 19306 NPrTT= 120500 LenC2= 14844 LenP2D= 49049. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:08:20 2025, MaxMem= 4026531840 cpu: 8.6 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:08:20 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:08:29 2025, MaxMem= 4026531840 cpu: 204.5 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.31877459D+01-6.94838494D+00 3.79710349D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.053104670 0.002306922 0.025205800 2 8 -0.015929183 0.002104093 -0.008591286 3 8 0.000184602 0.000711183 -0.022585742 4 8 -0.007837916 -0.001687955 -0.007098294 5 6 -0.001383068 0.000143779 0.006454155 6 1 -0.003284243 -0.001282937 0.001209409 7 1 0.000223896 0.001137564 -0.002761038 8 6 0.008477089 -0.004145761 -0.002264141 9 1 0.004402924 -0.000708797 0.001170923 10 8 0.001116209 0.006296971 -0.003663305 11 6 -0.001605284 -0.004930417 -0.002347770 12 1 -0.002585778 -0.000053189 -0.003591233 13 7 -0.005040945 0.014970671 0.007289308 14 6 -0.005387326 -0.006857271 -0.000078411 15 1 0.000163940 -0.001031285 -0.002992697 16 7 0.011716448 -0.024111814 0.001141021 17 6 -0.016050134 0.018238016 -0.003447649 18 6 0.012540907 -0.001649393 -0.001951441 19 8 -0.005911030 -0.002132394 0.000126757 20 7 -0.005452817 0.000273115 0.000066596 21 1 0.001162774 -0.001011456 0.000285280 22 6 0.022822533 -0.005302830 -0.000505540 23 7 -0.009930440 0.009996060 -0.001192257 24 1 0.001004605 -0.002655316 0.000206230 25 1 0.001671103 -0.002237512 0.000212184 26 7 -0.012840831 0.009622704 -0.001032366 27 6 0.006180312 -0.020884994 0.008483914 28 6 0.001076052 0.015673731 -0.001564248 29 1 0.001726625 0.001353495 -0.001496763 30 6 0.002087381 -0.006290221 0.003500559 31 1 -0.003094044 0.001890263 0.003427082 32 1 0.000392645 0.003450375 -0.001597449 33 8 -0.023468156 -0.014740280 0.016208209 34 78 0.009851237 0.021244179 0.005460512 35 7 -0.030453369 -0.004860868 0.038740040 36 7 -0.003312454 -0.002677628 -0.006226960 37 7 -0.000699420 -0.008856774 0.000276105 38 1 0.000285006 0.000993120 0.001079129 39 1 0.000739672 0.002942101 -0.000764911 40 1 0.000887764 0.001157617 -0.001173376 41 1 0.000005541 0.000560726 -0.000220673 42 1 -0.000548454 0.002580256 0.004537122 43 1 0.001378410 0.001782304 0.000072164 44 1 -0.003956003 -0.000475956 0.001104001 45 1 0.001425400 0.002620918 -0.003753762 46 1 0.010802461 -0.002432177 -0.017104174 47 15 0.047433068 -0.021537701 -0.080579507 48 8 -0.013448134 0.004635587 0.021935829 49 8 -0.013182992 0.004615472 0.021997911 50 8 0.002485939 0.023717891 0.029528724 51 6 -0.018601880 -0.013764532 -0.008034710 52 1 0.004451396 0.001851618 0.001087343 53 1 0.003044355 0.001765023 0.001603648 54 1 0.003741176 0.001791456 -0.000196252 55 8 -0.012992562 -0.011568845 -0.020970044 56 6 -0.000122145 0.018577111 0.004470136 57 1 0.000439140 -0.003434537 0.001065486 58 1 0.000120417 -0.003949412 -0.002309763 59 1 -0.000027086 -0.003732068 0.002150184 ------------------------------------------------------------------- Cartesian Forces: Max 0.080579507 RMS 0.012374101 Leave Link 716 at Mon Dec 8 19:08:29 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.110429883 RMS 0.016806586 Search for a local minimum. Step number 4 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16807D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -2.05D-02 DEPred=-3.04D-02 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.5227D-01 8.5678D-01 Trust test= 6.73D-01 RLast= 2.86D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00244 0.00307 0.00522 0.00646 Eigenvalues --- 0.00675 0.00835 0.01000 0.01068 0.01080 Eigenvalues --- 0.01297 0.01408 0.01642 0.01766 0.01846 Eigenvalues --- 0.01941 0.02128 0.02209 0.02244 0.02306 Eigenvalues --- 0.02430 0.02764 0.02765 0.02914 0.03225 Eigenvalues --- 0.03261 0.03401 0.03540 0.03601 0.03744 Eigenvalues --- 0.03822 0.03977 0.03993 0.04090 0.04138 Eigenvalues --- 0.04287 0.04872 0.04996 0.05406 0.05590 Eigenvalues --- 0.05651 0.05866 0.06496 0.06581 0.07162 Eigenvalues --- 0.07506 0.07911 0.08565 0.09919 0.10143 Eigenvalues --- 0.10269 0.10584 0.10638 0.10965 0.11504 Eigenvalues --- 0.11612 0.11900 0.12742 0.13410 0.14838 Eigenvalues --- 0.15248 0.15735 0.15891 0.15905 0.15930 Eigenvalues --- 0.15964 0.15983 0.15985 0.15991 0.15995 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 0.16024 0.16106 0.16321 0.16492 Eigenvalues --- 0.16826 0.17237 0.18491 0.19259 0.20078 Eigenvalues --- 0.21350 0.21505 0.22803 0.23530 0.23735 Eigenvalues --- 0.24128 0.24903 0.24950 0.24957 0.24979 Eigenvalues --- 0.24985 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26586 0.28186 0.28256 Eigenvalues --- 0.28615 0.30017 0.31996 0.33226 0.34127 Eigenvalues --- 0.34188 0.34199 0.34269 0.34286 0.34318 Eigenvalues --- 0.34363 0.34401 0.34544 0.34592 0.34714 Eigenvalues --- 0.34770 0.35012 0.35273 0.35365 0.36027 Eigenvalues --- 0.36343 0.37497 0.37920 0.39264 0.41854 Eigenvalues --- 0.42330 0.42910 0.43223 0.43293 0.43347 Eigenvalues --- 0.43479 0.43505 0.43650 0.43672 0.43730 Eigenvalues --- 0.43774 0.43984 0.44298 0.44522 0.47381 Eigenvalues --- 0.48657 0.49013 0.49974 0.51082 0.53865 Eigenvalues --- 0.54551 0.57225 0.59391 0.62469 0.63174 Eigenvalues --- 0.65515 0.66072 0.67107 0.69839 0.93833 Eigenvalues --- 3.70760 RFO step: Lambda=-8.12334002D-02 EMin= 2.24207060D-03 Quartic linear search produced a step of 0.12347. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.25485552 RMS(Int)= 0.00651986 Iteration 2 RMS(Cart)= 0.03261078 RMS(Int)= 0.00024557 Iteration 3 RMS(Cart)= 0.00038699 RMS(Int)= 0.00021995 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021995 ITry= 1 IFail=0 DXMaxC= 1.65D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85450 -0.01795 -0.00266 -0.02324 -0.02591 2.82860 R2 2.89483 -0.01427 0.00119 0.00578 0.00698 2.90180 R3 3.08024 -0.00043 0.00214 0.01140 0.01354 3.09378 R4 3.03008 0.01759 0.00373 0.02827 0.03200 3.06208 R5 2.71674 -0.02679 -0.00033 -0.00997 -0.01030 2.70644 R6 2.06878 0.00004 0.00001 0.00003 0.00004 2.06882 R7 2.07063 -0.00022 0.00002 -0.00025 -0.00024 2.07039 R8 2.90927 0.00914 0.00004 0.00211 0.00216 2.91143 R9 2.06609 -0.00031 -0.00005 -0.00065 -0.00069 2.06540 R10 2.73270 0.01324 0.00059 0.00943 0.00987 2.74258 R11 2.92053 0.00284 -0.00157 -0.00695 -0.00869 2.91184 R12 2.64474 0.02185 -0.00101 0.00227 0.00137 2.64610 R13 2.06796 0.00015 -0.00012 -0.00042 -0.00054 2.06742 R14 2.82165 0.01936 -0.00132 0.00813 0.00681 2.82846 R15 2.88113 0.00836 0.00036 0.00728 0.00786 2.88900 R16 2.54261 0.02958 0.00042 0.01932 0.01975 2.56235 R17 2.61479 -0.00711 -0.00094 -0.00980 -0.01072 2.60408 R18 2.04059 0.00067 0.00001 0.00430 0.00431 2.04490 R19 2.52745 0.02591 -0.00386 -0.00525 -0.00913 2.51832 R20 2.60297 0.00302 0.00314 0.01854 0.02167 2.62464 R21 4.16392 -0.00898 -0.00654 -0.07640 -0.08294 4.08098 R22 2.70728 -0.00572 -0.00274 -0.01611 -0.01885 2.68843 R23 2.66528 -0.02028 -0.00208 -0.02313 -0.02520 2.64008 R24 2.34065 0.00563 0.00155 0.00897 0.01052 2.35117 R25 2.66874 -0.00210 0.00023 -0.00078 -0.00055 2.66818 R26 1.92022 -0.00128 -0.00063 -0.00353 -0.00416 1.91605 R27 2.59440 0.00016 0.00029 0.00195 0.00223 2.59663 R28 2.53906 0.00761 0.00256 0.01528 0.01783 2.55690 R29 2.51067 -0.01266 -0.00424 -0.02733 -0.03157 2.47910 R30 1.91144 -0.00143 -0.00088 -0.00459 -0.00547 1.90598 R31 1.90831 -0.00208 -0.00104 -0.00583 -0.00687 1.90144 R32 2.51546 0.01095 0.00256 0.01694 0.01951 2.53497 R33 2.06278 0.00066 0.00011 0.00138 0.00149 2.06427 R34 2.88969 0.00904 0.00012 0.01114 0.01126 2.90095 R35 2.70336 -0.01232 -0.00376 -0.02893 -0.03269 2.67067 R36 2.06528 -0.00182 -0.00019 -0.00293 -0.00312 2.06216 R37 2.06247 0.00021 -0.00004 0.00008 0.00004 2.06251 R38 3.07343 0.01905 0.00177 0.02529 0.02706 3.10049 R39 3.98960 -0.01041 -0.00190 -0.04060 -0.04249 3.94711 R40 3.96103 0.00298 0.00054 0.00471 0.00526 3.96629 R41 3.98392 0.00347 0.00286 0.01378 0.01664 4.00056 R42 1.93354 0.00113 -0.00020 -0.00008 -0.00028 1.93326 R43 1.93144 -0.00227 -0.00025 -0.00344 -0.00370 1.92774 R44 1.94756 0.01513 0.00114 0.01950 0.02064 1.96820 R45 1.93115 -0.00039 -0.00025 -0.00142 -0.00167 1.92948 R46 1.95770 0.00204 0.00038 0.00377 0.00415 1.96185 R47 1.93344 -0.00091 -0.00025 -0.00177 -0.00202 1.93142 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-0.09019 -0.00674 0.00103 0.00284 0.00382 -0.08637 D76 3.08509 -0.00802 0.00111 0.00299 0.00401 3.08911 D77 3.04477 0.00258 -0.00014 0.00085 0.00072 3.04549 D78 -0.06313 0.00130 -0.00006 0.00100 0.00091 -0.06222 D79 0.00045 0.00901 -0.00137 -0.00339 -0.00471 -0.00426 D80 -3.08899 0.00632 -0.00083 -0.00274 -0.00342 -3.09241 D81 -3.13604 0.00186 -0.00046 -0.00191 -0.00240 -3.13843 D82 0.05771 -0.00082 0.00007 -0.00125 -0.00111 0.05660 D83 3.13011 -0.00022 0.00002 -0.00035 -0.00032 3.12979 D84 0.03996 -0.00137 0.00015 0.00018 0.00032 0.04028 D85 0.01840 -0.00149 0.00001 -0.00083 -0.00084 0.01756 D86 -3.07175 -0.00264 0.00014 -0.00031 -0.00020 -3.07195 D87 -3.13695 0.00028 -0.00020 -0.00201 -0.00218 -3.13914 D88 0.00171 0.00027 -0.00015 -0.00140 -0.00154 0.00017 D89 0.05909 -0.00088 -0.00004 -0.00131 -0.00136 0.05773 D90 -3.08543 -0.00088 0.00000 -0.00071 -0.00071 -3.08614 D91 -3.12798 0.00018 0.00010 0.00130 0.00140 -3.12657 D92 -0.00407 -0.00009 -0.00001 -0.00012 -0.00013 -0.00421 D93 0.01643 0.00020 0.00006 0.00073 0.00080 0.01723 D94 3.14033 -0.00007 -0.00005 -0.00069 -0.00074 3.13960 D95 -0.01699 0.00053 0.00009 0.00112 0.00123 -0.01577 D96 3.12171 0.00051 0.00013 0.00167 0.00183 3.12353 D97 -3.09293 -0.00427 0.00056 0.00005 0.00065 -3.09229 D98 -0.01382 -0.00017 -0.00003 0.00034 0.00024 -0.01358 D99 -0.63560 -0.00459 -0.00145 -0.01781 -0.01934 -0.65494 D100 1.37927 0.00324 -0.00043 -0.00416 -0.00461 1.37466 D101 -2.79648 0.00700 0.00022 0.00410 0.00418 -2.79230 D102 -2.74078 -0.01283 -0.00108 -0.01488 -0.01599 -2.75677 D103 -0.72592 -0.00499 -0.00006 -0.00122 -0.00125 -0.72717 D104 1.38152 -0.00124 0.00059 0.00704 0.00754 1.38906 D105 1.39939 -0.00777 -0.00163 -0.01837 -0.02004 1.37936 D106 -2.86892 0.00006 -0.00061 -0.00471 -0.00530 -2.87422 D107 -0.76148 0.00382 0.00004 0.00355 0.00349 -0.75800 D108 -1.57852 0.01213 0.00048 0.01503 0.01548 -1.56304 D109 0.60824 -0.00176 0.00033 0.00692 0.00723 0.61547 D110 2.77496 -0.00462 0.00135 0.01210 0.01351 2.78847 D111 1.76889 0.01222 0.00547 0.04047 0.04527 1.81416 D112 -0.37392 -0.01494 -0.00660 -0.05273 -0.05835 -0.43227 D113 -2.45595 0.00088 0.00027 0.00144 0.00139 -2.45456 D114 1.36065 0.00006 -0.00040 -0.00452 -0.00495 1.35571 D115 -2.84197 0.00341 0.00053 0.00942 0.00973 -2.83224 D116 -0.79762 -0.00296 -0.00132 -0.02115 -0.02241 -0.82002 D117 -1.78992 -0.00174 -0.00073 -0.01001 -0.01059 -1.80050 D118 0.29065 0.00160 0.00020 0.00393 0.00409 0.29474 D119 2.33500 -0.00476 -0.00165 -0.02664 -0.02805 2.30695 D120 -0.90629 0.00177 -0.00074 -0.00545 -0.00630 -0.91259 D121 1.10431 -0.00143 -0.00084 -0.01176 -0.01283 1.09148 D122 -3.00152 0.00146 -0.00148 -0.01372 -0.01529 -3.01681 D123 1.15263 0.00066 0.00138 0.01435 0.01576 1.16839 D124 -3.11995 -0.00254 0.00127 0.00805 0.00922 -3.11073 D125 -0.94260 0.00035 0.00064 0.00608 0.00676 -0.93584 D126 -3.08004 -0.00168 -0.00123 -0.01704 -0.01813 -3.09817 D127 -1.06943 -0.00488 -0.00133 -0.02334 -0.02467 -1.09410 D128 1.10792 -0.00200 -0.00197 -0.02531 -0.02713 1.08079 D129 -2.27410 -0.00085 0.00015 0.00109 0.00119 -2.27291 D130 -0.25813 -0.00050 -0.00078 -0.00686 -0.00756 -0.26569 D131 1.89595 -0.00258 0.00013 -0.00119 -0.00113 1.89483 D132 0.87626 0.00120 0.00041 0.00604 0.00649 0.88275 D133 2.89223 0.00155 -0.00052 -0.00190 -0.00226 2.88997 D134 -1.23687 -0.00053 0.00039 0.00376 0.00417 -1.23270 D135 -2.15642 -0.01236 0.00268 0.00816 0.01088 -2.14554 D136 -0.07443 -0.01300 0.00263 0.00737 0.01002 -0.06442 D137 2.02871 -0.01412 0.00270 0.00762 0.01036 2.03906 D138 1.01865 0.00099 -0.00033 -0.00053 -0.00089 1.01776 D139 3.10064 0.00034 -0.00039 -0.00133 -0.00176 3.09889 D140 -1.07940 -0.00078 -0.00032 -0.00107 -0.00142 -1.08082 D141 3.04180 -0.00150 -0.00062 -0.00522 -0.00553 3.03627 D142 -1.21000 -0.01336 -0.00583 -0.04597 -0.05116 -1.26116 D143 1.00484 0.01507 0.00655 0.05231 0.05792 1.06276 D144 -2.79366 0.00068 0.00024 0.00103 0.00138 -2.79228 D145 -0.68583 -0.00134 -0.00044 -0.00656 -0.00702 -0.69284 D146 1.42394 -0.00115 -0.00056 -0.00611 -0.00676 1.41718 D147 -1.18550 0.00166 0.00072 0.00824 0.00900 -1.17650 D148 0.92821 0.00174 0.00065 0.00858 0.00926 0.93747 D149 3.03789 -0.00090 -0.00034 -0.00152 -0.00193 3.03597 Item Value Threshold Converged? Maximum Force 0.110430 0.000450 NO RMS Force 0.016807 0.000300 NO Maximum Displacement 1.646959 0.001800 NO RMS Displacement 0.282133 0.001200 NO Predicted change in Energy=-3.892175D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:08:29 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.809009 14.618969 -0.366215 2 8 0 22.270720 14.561129 -0.049114 3 8 0 19.839079 14.031984 0.669476 4 8 0 20.239322 16.139673 -0.574055 5 6 0 20.720763 17.036284 -1.581756 6 1 0 20.417494 16.709540 -2.581651 7 1 0 21.814214 17.037446 -1.513093 8 6 0 20.218771 18.454677 -1.250391 9 1 0 20.390386 19.140759 -2.083700 10 8 0 18.788835 18.488513 -1.004551 11 6 0 18.532140 18.715191 0.353184 12 1 0 18.160071 19.725827 0.545751 13 7 0 17.361118 17.843586 0.683779 14 6 0 17.302118 16.515496 0.950737 15 1 0 18.151027 15.845032 0.922452 16 7 0 16.046138 16.108676 1.132225 17 6 0 15.246980 17.230580 0.954106 18 6 0 13.842721 17.454721 0.996177 19 8 0 12.904316 16.649583 1.134567 20 7 0 13.530119 18.818832 0.808928 21 1 0 12.535176 19.013689 0.822244 22 6 0 14.431456 19.826712 0.564258 23 7 0 13.968830 21.088857 0.410250 24 1 0 14.643248 21.813786 0.218120 25 1 0 12.996781 21.344032 0.459678 26 7 0 15.721558 19.604760 0.478167 27 6 0 16.069361 18.323233 0.668442 28 6 0 20.862859 18.963959 0.053483 29 1 0 21.860971 18.549507 0.212423 30 6 0 19.846070 18.491237 1.101938 31 1 0 20.035975 17.428331 1.260011 32 1 0 19.909480 19.024481 2.052124 33 8 0 20.909048 20.376429 0.062861 34 78 0 15.621490 14.016606 1.458755 35 7 0 17.484242 13.823323 2.383713 36 7 0 13.719538 14.149001 0.581081 37 7 0 15.267461 11.953679 1.776107 38 1 0 15.076748 11.472353 0.891053 39 1 0 16.053964 11.449190 2.198014 40 1 0 14.466831 11.786515 2.393795 41 1 0 13.006541 13.733168 1.182107 42 1 0 13.431888 15.142833 0.495393 43 1 0 13.656436 13.689527 -0.329696 44 1 0 17.479942 14.189516 3.338955 45 1 0 17.797776 12.854909 2.450880 46 1 0 18.208045 14.283647 1.792959 47 15 0 22.244591 21.082368 -0.577379 48 8 0 21.925683 21.644700 -1.953113 49 8 0 23.409531 20.108830 -0.501706 50 8 0 22.333412 22.240096 0.540650 51 6 0 23.460904 23.119870 0.530926 52 1 0 23.513035 23.557485 1.529761 53 1 0 24.365909 22.553008 0.298077 54 1 0 23.301733 23.902814 -0.216718 55 8 0 20.496406 14.034249 -1.844736 56 6 0 21.155250 12.843623 -2.286282 57 1 0 22.222958 13.043059 -2.409993 58 1 0 21.010475 12.033369 -1.565681 59 1 0 20.706957 12.593265 -3.248519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1210971 0.0509801 0.0382937 Leave Link 202 at Mon Dec 8 19:08:29 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4553.2622400429 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:08:29 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= 19306 NPrTT= 120500 LenC2= 14673 LenP2D= 48423. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.09D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 561 562 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:08:29 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:08:29 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.068443 0.000492 0.026487 Rot= 0.999997 0.002003 0.001609 0.000269 Ang= 0.30 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.33868646052 Leave Link 401 at Mon Dec 8 19:08:31 2025, MaxMem= 4026531840 cpu: 33.6 elap: 1.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.25029030824 DIIS: error= 7.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.25029030824 IErMin= 1 ErrMin= 7.17D-03 ErrMax= 7.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 1.14D-01 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.582 Goal= None Shift= 0.000 GapD= 1.582 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.30D-03 MaxDP=9.49D-02 OVMax= 1.30D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 9.98D-01 E= -2465.37640088027 Delta-E= -0.126110572039 Rises=F Damp=F DIIS: error= 6.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.37640088027 IErMin= 2 ErrMin= 6.13D-03 ErrMax= 6.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-02 BMatP= 1.14D-01 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.13D-02 Coeff-Com: 0.250D+00 0.750D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.235D+00 0.765D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=8.47D-02 DE=-1.26D-01 OVMax= 3.43D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-03 CP: 9.93D-01 6.21D-01 E= -2465.34283767051 Delta-E= 0.033563209763 Rises=F Damp=F DIIS: error= 8.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.37640088027 IErMin= 2 ErrMin= 6.13D-03 ErrMax= 8.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-02 BMatP= 3.25D-02 IDIUse=3 WtCom= 1.00D-01 WtEn= 9.00D-01 Coeff-Com: 0.240D-02 0.599D+00 0.399D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.241D-03 0.627D+00 0.373D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.01D-01 DE= 3.36D-02 OVMax= 3.92D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.39D-04 CP: 9.97D-01 9.60D-01 6.36D-02 E= -2465.38417335866 Delta-E= -0.041335688144 Rises=F Damp=F DIIS: error= 8.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.38417335866 IErMin= 2 ErrMin= 6.13D-03 ErrMax= 8.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 3.25D-02 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.72D-02 EnCoef did 7 forward-backward iterations Coeff-Com: -0.178D-01 0.469D+00 0.332D+00 0.217D+00 Coeff-En: 0.000D+00 0.363D+00 0.294D+00 0.343D+00 Coeff: -0.162D-01 0.460D+00 0.328D+00 0.228D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=8.06D-02 DE=-4.13D-02 OVMax= 3.51D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.02D-04 CP: 9.95D-01 7.75D-01 7.78D-01 -3.72D-01 E= -2465.39885529093 Delta-E= -0.014681932272 Rises=F Damp=F DIIS: error= 4.43D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.39885529093 IErMin= 5 ErrMin= 4.43D-03 ErrMax= 4.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-03 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 Coeff-Com: -0.670D-02 0.155D+00 0.593D-01 0.272D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.361D+00 0.639D+00 Coeff: -0.640D-02 0.148D+00 0.566D-01 0.276D+00 0.526D+00 Gap= 0.005 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=7.66D-02 DE=-1.47D-02 OVMax= 3.39D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 9.97D-01 9.86D-01 6.12D-02 7.97D-01 -1.20D-01 E= -2465.39407188200 Delta-E= 0.004783408932 Rises=F Damp=F DIIS: error= 6.64D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2465.39885529093 IErMin= 5 ErrMin= 4.43D-03 ErrMax= 6.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-03 BMatP= 5.15D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 Coeff-Com: 0.714D-02-0.102D+00-0.804D-01-0.288D-01 0.692D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.560D+00 0.440D+00 Coeff: 0.682D-02-0.972D-01-0.768D-01-0.275D-01 0.686D+00 0.508D+00 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=1.76D-02 DE= 4.78D-03 OVMax= 6.37D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.22D-05 CP: 9.97D-01 9.51D-01 1.89D-01 5.67D-01 2.22D-01 CP: 6.65D-01 E= -2465.40279612455 Delta-E= -0.008724242550 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.40279612455 IErMin= 7 ErrMin= 3.64D-03 ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 5.15D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 Coeff-Com: 0.105D-01-0.155D+00-0.697D-01-0.266D+00 0.403D+00 0.634D-01 Coeff-Com: 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.415D+00 0.000D+00 Coeff-En: 0.585D+00 Coeff: 0.102D-01-0.150D+00-0.672D-01-0.256D+00 0.403D+00 0.611D-01 Coeff: 0.999D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=2.40D-02 DE=-8.72D-03 OVMax= 9.42D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 9.96D-01 8.90D-01 3.83D-01 2.35D-01 5.78D-01 CP: 7.85D-01 1.36D+00 E= -2465.40732174970 Delta-E= -0.004525625154 Rises=F Damp=F DIIS: error= 5.77D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.40732174970 IErMin= 8 ErrMin= 5.77D-04 ErrMax= 5.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03 Coeff-Com: 0.429D-02-0.596D-01-0.168D-01-0.146D+00 0.139D+00-0.100D+00 Coeff-Com: 0.691D+00 0.489D+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: 0.427D-02-0.592D-01-0.167D-01-0.145D+00 0.138D+00-0.996D-01 Coeff: 0.687D+00 0.492D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=1.56D-03 DE=-4.53D-03 OVMax= 3.27D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 9.96D-01 8.91D-01 3.82D-01 2.39D-01 5.70D-01 CP: 7.47D-01 1.44D+00 6.08D-01 E= -2465.40740678134 Delta-E= -0.000085031641 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.40740678134 IErMin= 9 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.127D-02-0.160D-01-0.212D-03-0.576D-01 0.415D-01-0.713D-01 Coeff-Com: 0.309D+00 0.301D+00 0.493D+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 0.473D-01 0.953D+00 Coeff: 0.127D-02-0.159D-01-0.212D-03-0.575D-01 0.414D-01-0.712D-01 Coeff: 0.309D+00 0.300D+00 0.493D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.16D-03 DE=-8.50D-05 OVMax= 5.32D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 9.96D-01 8.88D-01 3.93D-01 2.19D-01 5.83D-01 CP: 7.19D-01 1.44D+00 6.73D-01 5.78D-01 E= -2465.40741053289 Delta-E= -0.000003751545 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.40741053289 IErMin=10 ErrMin= 9.83D-05 ErrMax= 9.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.140D-02 0.196D-02-0.149D-01 0.576D-02-0.300D-01 Coeff-Com: 0.106D+00 0.130D+00 0.321D+00 0.481D+00 Coeff: 0.216D-03-0.140D-02 0.196D-02-0.149D-01 0.576D-02-0.300D-01 Coeff: 0.106D+00 0.130D+00 0.321D+00 0.481D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=7.46D-04 DE=-3.75D-06 OVMax= 3.81D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 9.96D-01 8.90D-01 3.84D-01 2.31D-01 5.68D-01 CP: 7.28D-01 1.44D+00 6.65D-01 6.63D-01 6.49D-01 E= -2465.40741652565 Delta-E= -0.000005992764 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.40741652565 IErMin=11 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-05 0.845D-03 0.126D-02-0.348D-02-0.484D-03-0.115D-01 Coeff-Com: 0.348D-01 0.500D-01 0.150D+00 0.296D+00 0.483D+00 Coeff: 0.795D-05 0.845D-03 0.126D-02-0.348D-02-0.484D-03-0.115D-01 Coeff: 0.348D-01 0.500D-01 0.150D+00 0.296D+00 0.483D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=7.71D-05 DE=-5.99D-06 OVMax= 2.21D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.34D-07 CP: 9.96D-01 8.90D-01 3.84D-01 2.31D-01 5.68D-01 CP: 7.25D-01 1.44D+00 6.69D-01 6.64D-01 7.42D-01 CP: 7.41D-01 E= -2465.40741661581 Delta-E= -0.000000090162 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.40741661581 IErMin=12 ErrMin= 6.77D-06 ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.830D-03 0.568D-03-0.625D-04-0.129D-02-0.269D-02 Coeff-Com: 0.522D-02 0.109D-01 0.435D-01 0.110D+00 0.324D+00 0.509D+00 Coeff: -0.305D-04 0.830D-03 0.568D-03-0.625D-04-0.129D-02-0.269D-02 Coeff: 0.522D-02 0.109D-01 0.435D-01 0.110D+00 0.324D+00 0.509D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.50D-04 DE=-9.02D-08 OVMax= 6.19D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 9.96D-01 8.89D-01 3.85D-01 2.29D-01 5.70D-01 CP: 7.23D-01 1.44D+00 6.71D-01 6.74D-01 7.57D-01 CP: 8.48D-01 7.94D-01 E= -2465.40741660018 Delta-E= 0.000000015627 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2465.40741661581 IErMin=12 ErrMin= 6.77D-06 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-04 0.396D-03 0.845D-04 0.772D-03-0.106D-02 0.610D-03 Coeff-Com: -0.243D-02-0.101D-02 0.365D-02 0.197D-01 0.117D+00 0.286D+00 Coeff-Com: 0.577D+00 Coeff: -0.190D-04 0.396D-03 0.845D-04 0.772D-03-0.106D-02 0.610D-03 Coeff: -0.243D-02-0.101D-02 0.365D-02 0.197D-01 0.117D+00 0.286D+00 Coeff: 0.577D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=9.94D-05 DE= 1.56D-08 OVMax= 4.32D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 9.96D-01 8.90D-01 3.84D-01 2.31D-01 5.68D-01 CP: 7.24D-01 1.44D+00 6.71D-01 6.77D-01 7.68D-01 CP: 8.88D-01 9.14D-01 8.21D-01 E= -2465.40741665502 Delta-E= -0.000000054833 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.40741665502 IErMin=14 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-05 0.818D-04-0.409D-04 0.439D-03-0.423D-03 0.868D-03 Coeff-Com: -0.249D-02-0.274D-02-0.621D-02-0.903D-02 0.138D-01 0.863D-01 Coeff-Com: 0.367D+00 0.552D+00 Coeff: -0.606D-05 0.818D-04-0.409D-04 0.439D-03-0.423D-03 0.868D-03 Coeff: -0.249D-02-0.274D-02-0.621D-02-0.903D-02 0.138D-01 0.863D-01 Coeff: 0.367D+00 0.552D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=1.84D-05 DE=-5.48D-08 OVMax= 7.57D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 9.96D-01 8.90D-01 3.85D-01 2.30D-01 5.68D-01 CP: 7.24D-01 1.44D+00 6.72D-01 6.78D-01 7.76D-01 CP: 9.12D-01 9.41D-01 9.64D-01 8.66D-01 E= -2465.40741665657 Delta-E= -0.000000001554 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.40741665657 IErMin=15 ErrMin= 7.65D-07 ErrMax= 7.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 8.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-06-0.166D-04-0.335D-04 0.129D-03-0.869D-04 0.366D-03 Coeff-Com: -0.915D-03-0.124D-02-0.378D-02-0.788D-02-0.117D-01-0.424D-03 Coeff-Com: 0.107D+00 0.294D+00 0.625D+00 Coeff: -0.610D-06-0.166D-04-0.335D-04 0.129D-03-0.869D-04 0.366D-03 Coeff: -0.915D-03-0.124D-02-0.378D-02-0.788D-02-0.117D-01-0.424D-03 Coeff: 0.107D+00 0.294D+00 0.625D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=3.25D-06 DE=-1.55D-09 OVMax= 1.08D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 9.96D-01 8.90D-01 3.85D-01 2.30D-01 5.68D-01 CP: 7.24D-01 1.44D+00 6.72D-01 6.79D-01 7.79D-01 CP: 9.22D-01 9.63D-01 1.00D+00 1.02D+00 9.39D-01 E= -2465.40741665666 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2465.40741665666 IErMin=16 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-06-0.207D-04-0.148D-04 0.256D-04 0.912D-05 0.941D-04 Coeff-Com: -0.201D-03-0.349D-03-0.137D-02-0.342D-02-0.970D-02-0.148D-01 Coeff-Com: 0.461D-02 0.792D-01 0.362D+00 0.584D+00 Coeff: 0.424D-06-0.207D-04-0.148D-04 0.256D-04 0.912D-05 0.941D-04 Coeff: -0.201D-03-0.349D-03-0.137D-02-0.342D-02-0.970D-02-0.148D-01 Coeff: 0.461D-02 0.792D-01 0.362D+00 0.584D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=4.51D-06 DE=-8.64D-11 OVMax= 2.07D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 9.96D-01 8.90D-01 3.85D-01 2.30D-01 5.68D-01 CP: 7.24D-01 1.44D+00 6.72D-01 6.79D-01 7.80D-01 CP: 9.25D-01 9.72D-01 1.02D+00 1.07D+00 1.04D+00 CP: 9.43D-01 E= -2465.40741665647 Delta-E= 0.000000000191 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2465.40741665666 IErMin=16 ErrMin= 1.88D-07 ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-06-0.699D-05 0.105D-05-0.160D-04 0.292D-04-0.337D-04 Coeff-Com: 0.630D-04 0.391D-04-0.429D-04-0.315D-03-0.276D-02-0.682D-02 Coeff-Com: -0.113D-01-0.976D-02 0.864D-01 0.308D+00 0.636D+00 Coeff: 0.284D-06-0.699D-05 0.105D-05-0.160D-04 0.292D-04-0.337D-04 Coeff: 0.630D-04 0.391D-04-0.429D-04-0.315D-03-0.276D-02-0.682D-02 Coeff: -0.113D-01-0.976D-02 0.864D-01 0.308D+00 0.636D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=3.60D-06 DE= 1.91D-10 OVMax= 1.58D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.78D-09 CP: 9.96D-01 8.90D-01 3.85D-01 2.30D-01 5.68D-01 CP: 7.24D-01 1.44D+00 6.72D-01 6.80D-01 7.80D-01 CP: 9.27D-01 9.74D-01 1.03D+00 1.08D+00 1.09D+00 CP: 1.07D+00 9.53D-01 E= -2465.40741665668 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2465.40741665668 IErMin=18 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-07-0.128D-05 0.124D-05-0.816D-05 0.123D-04-0.210D-04 Coeff-Com: 0.431D-04 0.448D-04 0.909D-04 0.135D-03-0.457D-03-0.172D-02 Coeff-Com: -0.575D-02-0.115D-01 0.454D-02 0.877D-01 0.296D+00 0.631D+00 Coeff: 0.928D-07-0.128D-05 0.124D-05-0.816D-05 0.123D-04-0.210D-04 Coeff: 0.431D-04 0.448D-04 0.909D-04 0.135D-03-0.457D-03-0.172D-02 Coeff: -0.575D-02-0.115D-01 0.454D-02 0.877D-01 0.296D+00 0.631D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=4.98D-07 DE=-2.08D-10 OVMax= 2.06D-06 SCF Done: E(RB3LYP) = -2465.40741666 A.U. after 18 cycles NFock= 18 Conv=0.67D-08 -V/T= 2.0385 KE= 2.373897657971D+03 PE=-1.487779821069D+04 EE= 5.485230896019D+03 Leave Link 502 at Mon Dec 8 19:09:17 2025, MaxMem= 4026531840 cpu: 1099.4 elap: 45.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:09:17 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= 19306 NPrTT= 120500 LenC2= 14673 LenP2D= 48423. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:09:17 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:09:17 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:09:25 2025, MaxMem= 4026531840 cpu: 195.9 elap: 8.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.48911543D+01-6.69004638D+00 4.25563618D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.012680269 -0.004257475 0.032671518 2 8 -0.003032284 0.001352652 -0.007178956 3 8 -0.019113727 0.004576255 0.000984619 4 8 -0.012622450 0.005351687 -0.006402960 5 6 0.002531989 0.000536660 0.005834414 6 1 -0.002807391 -0.001735980 0.000824936 7 1 0.000981257 0.002962083 -0.006707492 8 6 0.006741947 -0.008093183 0.000971732 9 1 0.005411450 -0.000510144 0.001155643 10 8 -0.002762650 0.000429587 -0.003181161 11 6 0.006232004 -0.000710874 -0.005445504 12 1 -0.001452038 0.000255680 -0.004017522 13 7 0.002221778 0.004987439 0.007785083 14 6 -0.002126496 0.002904017 -0.006266271 15 1 0.007318727 0.005489568 -0.003764302 16 7 -0.000191133 -0.020017093 0.000032436 17 6 -0.006923674 0.004453800 -0.000376284 18 6 -0.002837705 0.000889249 -0.001348198 19 8 0.001330821 0.001439321 -0.000012687 20 7 -0.004183125 -0.002558701 0.000696657 21 1 -0.000670969 -0.000651256 0.000219423 22 6 0.002437684 0.004198311 -0.000835317 23 7 -0.001910172 -0.001323338 0.000416910 24 1 0.002015614 0.000106645 -0.000468743 25 1 -0.001350427 -0.001084860 0.000192278 26 7 0.002596486 -0.000588240 0.000015824 27 6 0.007477526 -0.004943949 0.005607100 28 6 -0.003229548 0.006103446 0.000462389 29 1 0.000167055 0.000258661 0.000084603 30 6 -0.001222210 -0.007272487 0.003986124 31 1 -0.002390714 -0.000571635 0.001790863 32 1 -0.000013572 0.003240447 -0.001337591 33 8 -0.015290253 -0.006329864 0.012045199 34 78 0.002564901 0.015909273 0.002545713 35 7 -0.003643926 0.000212992 -0.002218010 36 7 -0.000565457 -0.004334436 -0.004466105 37 7 -0.001354637 -0.006802881 -0.000486456 38 1 0.000347414 0.000399420 0.000775542 39 1 -0.000042751 0.001781189 -0.000741262 40 1 0.000590255 0.000594856 -0.000562725 41 1 -0.000665154 0.000266636 0.000062271 42 1 -0.002204800 0.001091667 0.003753564 43 1 0.001301437 0.001689172 -0.000688323 44 1 0.002721925 0.004376211 -0.003385726 45 1 0.004246917 0.000606057 -0.002221008 46 1 0.014369266 -0.009653205 0.001434361 47 15 0.025396165 -0.010590816 -0.045968086 48 8 -0.003571559 -0.000102015 0.013806438 49 8 -0.008232405 0.006479214 0.008146599 50 8 0.001160057 0.015123089 0.018144299 51 6 -0.010259828 -0.007847050 -0.004152050 52 1 0.003155991 0.001626764 0.000687618 53 1 0.003201158 0.001676060 0.001323665 54 1 0.002734615 0.002266367 -0.000844638 55 8 -0.009034269 -0.006552297 -0.015758049 56 6 0.000126988 0.012008830 0.004151358 57 1 0.001641958 -0.002673633 0.000450195 58 1 0.000185255 -0.003189315 -0.000937805 59 1 -0.000183588 -0.003248578 -0.001286149 ------------------------------------------------------------------- Cartesian Forces: Max 0.045968086 RMS 0.007175073 Leave Link 716 at Mon Dec 8 19:09:26 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 0.096639582 RMS 0.015021894 Search for a local minimum. Step number 5 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15022D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.31D-03 DEPred=-3.89D-02 R= 8.49D-02 Trust test= 8.49D-02 RLast= 3.75D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 Use linear search instead of GDIIS. Linear search step of 0.130 exceeds DXMaxT= 0.126 but not scaled. Quartic linear search produced a step of -0.47656. Iteration 1 RMS(Cart)= 0.12868653 RMS(Int)= 0.00163297 Iteration 2 RMS(Cart)= 0.00622386 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00005149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005149 ITry= 1 IFail=0 DXMaxC= 7.78D-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 2.82860 -0.00453 0.01235 0.00000 0.01235 2.84094 R2 2.90180 0.01099 -0.00333 0.00000 -0.00333 2.89848 R3 3.09378 -0.00232 -0.00645 0.00000 -0.00645 3.08732 R4 3.06208 0.01493 -0.01525 0.00000 -0.01525 3.04683 R5 2.70644 0.01247 0.00491 0.00000 0.00491 2.71135 R6 2.06882 0.00054 -0.00002 0.00000 -0.00002 2.06880 R7 2.07039 0.00056 0.00011 0.00000 0.00011 2.07051 R8 2.91143 -0.01548 -0.00103 0.00000 -0.00103 2.91040 R9 2.06540 -0.00035 0.00033 0.00000 0.00033 2.06573 R10 2.74258 -0.00580 -0.00471 0.00000 -0.00467 2.73791 R11 2.91184 0.00624 0.00414 0.00000 0.00418 2.91602 R12 2.64610 -0.00701 -0.00065 0.00000 -0.00067 2.64543 R13 2.06742 0.00002 0.00026 0.00000 0.00026 2.06767 R14 2.82846 -0.01852 -0.00325 0.00000 -0.00325 2.82521 R15 2.88900 -0.01408 -0.00375 0.00000 -0.00380 2.88519 R16 2.56235 -0.01966 -0.00941 0.00000 -0.00941 2.55294 R17 2.60408 -0.00540 0.00511 0.00000 0.00510 2.60918 R18 2.04490 0.00244 -0.00205 0.00000 -0.00205 2.04284 R19 2.51832 -0.01990 0.00435 0.00000 0.00435 2.52268 R20 2.62464 0.01710 -0.01033 0.00000 -0.01032 2.61432 R21 4.08098 -0.01036 0.03953 0.00000 0.03953 4.12051 R22 2.68843 0.00106 0.00898 0.00000 0.00898 2.69742 R23 2.64008 0.01597 0.01201 0.00000 0.01201 2.65209 R24 2.35117 -0.00194 -0.00501 0.00000 -0.00501 2.34616 R25 2.66818 -0.00049 0.00026 0.00000 0.00026 2.66845 R26 1.91605 0.00054 0.00198 0.00000 0.00198 1.91804 R27 2.59663 0.00595 -0.00106 0.00000 -0.00106 2.59557 R28 2.55690 -0.00174 -0.00850 0.00000 -0.00850 2.54840 R29 2.47910 0.00419 0.01504 0.00000 0.01504 2.49414 R30 1.90598 0.00151 0.00261 0.00000 0.00261 1.90858 R31 1.90144 0.00104 0.00327 0.00000 0.00327 1.90472 R32 2.53497 -0.00107 -0.00930 0.00000 -0.00930 2.52567 R33 2.06427 0.00007 -0.00071 0.00000 -0.00071 2.06356 R34 2.90095 -0.01160 -0.00537 0.00000 -0.00537 2.89558 R35 2.67067 0.00226 0.01558 0.00000 0.01558 2.68624 R36 2.06216 0.00040 0.00149 0.00000 0.00149 2.06365 R37 2.06251 0.00042 -0.00002 0.00000 -0.00002 2.06249 R38 3.10049 0.01823 -0.01290 0.00000 -0.01290 3.08760 R39 3.94711 0.01336 0.02025 0.00000 0.02025 3.96736 R40 3.96629 0.00241 -0.00251 0.00000 -0.00251 3.96379 R41 4.00056 0.00385 -0.00793 0.00000 -0.00793 3.99263 R42 1.93326 -0.00161 0.00013 0.00000 0.00013 1.93339 R43 1.92774 0.00058 0.00176 0.00000 0.00176 1.92950 R44 1.96820 0.00491 -0.00984 0.00000 -0.00984 1.95836 R45 1.92948 0.00039 0.00079 0.00000 0.00079 1.93027 R46 1.96185 0.00135 -0.00198 0.00000 -0.00198 1.95987 R47 1.93142 -0.00023 0.00096 0.00000 0.00096 1.93238 R48 1.93765 -0.00092 0.00099 0.00000 0.00099 1.93864 R49 1.93741 -0.00121 0.00035 0.00000 0.00035 1.93776 R50 1.93685 -0.00090 0.00124 0.00000 0.00124 1.93809 R51 2.87249 -0.01178 0.00948 0.00000 0.00948 2.88197 R52 2.87250 -0.01005 0.00700 0.00000 0.00700 2.87950 R53 3.04604 0.01974 -0.01921 0.00000 -0.01921 3.02683 R54 2.70260 -0.00230 0.01409 0.00000 0.01409 2.71668 R55 2.06309 0.00143 -0.00154 0.00000 -0.00154 2.06155 R56 2.06542 0.00150 -0.00088 0.00000 -0.00088 2.06453 R57 2.06777 0.00180 -0.00036 0.00000 -0.00036 2.06741 R58 2.70345 -0.00233 0.01240 0.00000 0.01240 2.71585 R59 2.06584 0.00106 -0.00006 0.00000 -0.00006 2.06578 R60 2.06727 0.00172 -0.00069 0.00000 -0.00069 2.06659 R61 2.06106 0.00196 0.00308 0.00000 0.00308 2.06414 A1 2.04785 0.01495 -0.01014 0.00000 -0.01013 2.03772 A2 1.98515 0.00523 -0.00650 0.00000 -0.00649 1.97866 A3 1.94739 -0.00222 -0.00383 0.00000 -0.00384 1.94355 A4 1.79353 -0.01811 0.00183 0.00000 0.00191 1.79545 A5 1.93438 -0.00346 0.01406 0.00000 0.01410 1.94848 A6 1.72361 0.00012 0.00775 0.00000 0.00778 1.73139 A7 2.15779 0.09133 0.02039 0.00000 0.02039 2.17818 A8 1.94192 0.02143 -0.00295 0.00000 -0.00279 1.93913 A9 1.86718 0.04297 0.01772 0.00000 0.01761 1.88479 A10 1.89178 -0.09664 -0.02297 0.00000 -0.02293 1.86885 A11 1.91137 -0.00986 -0.00354 0.00000 -0.00352 1.90785 A12 1.96162 0.01850 0.00034 0.00000 0.00048 1.96211 A13 1.88676 0.02480 0.01233 0.00000 0.01224 1.89900 A14 1.94203 0.02377 0.00181 0.00000 0.00180 1.94383 A15 1.95943 -0.05785 -0.01612 0.00000 -0.01612 1.94331 A16 1.92846 0.01545 0.00657 0.00000 0.00655 1.93500 A17 1.84338 0.01495 0.00850 0.00000 0.00848 1.85186 A18 1.95202 -0.01742 -0.00589 0.00000 -0.00588 1.94614 A19 1.83465 0.01882 0.00490 0.00000 0.00489 1.83954 A20 1.92692 -0.02280 -0.00301 0.00000 -0.00303 1.92389 A21 1.96336 0.00019 0.00075 0.00000 0.00080 1.96417 A22 1.83726 -0.00485 -0.00079 0.00000 -0.00064 1.83662 A23 1.86881 0.01724 0.00255 0.00000 0.00261 1.87142 A24 1.80594 0.04020 0.01497 0.00000 0.01490 1.82085 A25 1.91921 0.00118 0.00632 0.00000 0.00626 1.92547 A26 2.07023 -0.05430 -0.02416 0.00000 -0.02414 2.04609 A27 2.27562 -0.08676 -0.02337 0.00000 -0.02335 2.25227 A28 2.12733 0.08039 0.02299 0.00000 0.02299 2.15032 A29 1.87793 0.00612 0.00081 0.00000 0.00081 1.87874 A30 2.17436 -0.01680 -0.00950 0.00000 -0.00950 2.16486 A31 1.94639 0.01419 0.00599 0.00000 0.00600 1.95239 A32 2.15769 0.00249 0.00398 0.00000 0.00399 2.16168 A33 1.85275 -0.00735 -0.00445 0.00000 -0.00445 1.84830 A34 2.09630 -0.02284 -0.00372 0.00000 -0.00373 2.09257 A35 2.33058 0.03024 0.00806 0.00000 0.00806 2.33864 A36 2.33425 0.00499 -0.00352 0.00000 -0.00352 2.33073 A37 1.89576 -0.00413 0.00554 0.00000 0.00554 1.90130 A38 2.05314 -0.00088 -0.00201 0.00000 -0.00201 2.05114 A39 2.27288 0.00026 -0.00888 0.00000 -0.00888 2.26400 A40 1.94639 0.00003 0.00192 0.00000 0.00192 1.94831 A41 2.06345 -0.00032 0.00696 0.00000 0.00696 2.07041 A42 1.98360 -0.00113 0.00164 0.00000 0.00164 1.98525 A43 2.19819 0.00074 -0.00066 0.00000 -0.00066 2.19752 A44 2.10023 0.00036 -0.00097 0.00000 -0.00097 2.09926 A45 2.07168 -0.00373 0.00746 0.00000 0.00746 2.07914 A46 2.13253 0.00252 -0.00028 0.00000 -0.00028 2.13225 A47 2.07897 0.00121 -0.00718 0.00000 -0.00718 2.07180 A48 2.05275 -0.00089 0.00344 0.00000 0.00344 2.05619 A49 2.16673 -0.00088 0.00118 0.00000 0.00118 2.16790 A50 2.06355 0.00177 -0.00461 0.00000 -0.00460 2.05894 A51 1.99028 -0.00286 0.00194 0.00000 0.00194 1.99222 A52 1.85177 -0.00881 -0.00782 0.00000 -0.00783 1.84394 A53 2.18603 0.00835 0.00878 0.00000 0.00878 2.19481 A54 2.24407 0.00044 -0.00094 0.00000 -0.00093 2.24314 A55 1.96022 0.00928 0.00360 0.00000 0.00362 1.96384 A56 1.77143 -0.01384 -0.00202 0.00000 -0.00199 1.76944 A57 1.92795 -0.00194 0.00030 0.00000 0.00027 1.92822 A58 1.97034 -0.01110 -0.00303 0.00000 -0.00305 1.96728 A59 1.92663 -0.00182 -0.00127 0.00000 -0.00127 1.92536 A60 1.90168 0.01919 0.00245 0.00000 0.00246 1.90414 A61 1.76160 0.00563 0.00435 0.00000 0.00434 1.76594 A62 1.94250 -0.00807 -0.00414 0.00000 -0.00415 1.93834 A63 1.98750 0.00288 0.00390 0.00000 0.00399 1.99149 A64 1.85835 -0.01028 -0.01192 0.00000 -0.01191 1.84644 A65 1.98850 0.00699 0.00666 0.00000 0.00671 1.99521 A66 1.91736 0.00193 0.00010 0.00000 0.00006 1.91742 A67 2.04209 0.00297 0.02059 0.00000 0.02059 2.06268 A68 1.55203 0.00530 0.00949 0.00000 0.00949 1.56153 A69 1.62467 -0.00140 0.00031 0.00000 0.00031 1.62498 A70 1.56338 -0.00360 -0.00014 0.00000 -0.00013 1.56325 A71 1.54341 -0.00040 -0.00967 0.00000 -0.00966 1.53374 A72 1.95694 -0.00154 -0.00420 0.00000 -0.00422 1.95272 A73 1.97263 0.00078 -0.00105 0.00000 -0.00098 1.97165 A74 1.90465 0.01682 0.02400 0.00000 0.02403 1.92868 A75 1.85419 0.00055 -0.00251 0.00000 -0.00248 1.85171 A76 1.95447 -0.00777 -0.01772 0.00000 -0.01778 1.93670 A77 1.81659 -0.01015 0.00016 0.00000 0.00027 1.81686 A78 1.94008 0.00056 -0.00065 0.00000 -0.00065 1.93943 A79 1.92408 -0.00035 0.00638 0.00000 0.00639 1.93046 A80 1.98256 -0.00033 0.00024 0.00000 0.00025 1.98281 A81 1.81829 -0.00185 0.00057 0.00000 0.00056 1.81885 A82 1.87376 0.00095 -0.00061 0.00000 -0.00061 1.87314 A83 1.91740 0.00095 -0.00620 0.00000 -0.00619 1.91120 A84 1.93814 0.00052 -0.00022 0.00000 -0.00022 1.93792 A85 1.99643 -0.00202 0.00492 0.00000 0.00492 2.00135 A86 1.96049 -0.00018 0.00045 0.00000 0.00045 1.96094 A87 1.84098 0.00050 -0.00219 0.00000 -0.00218 1.83880 A88 1.87375 0.00025 -0.00032 0.00000 -0.00032 1.87343 A89 1.84522 0.00109 -0.00315 0.00000 -0.00315 1.84207 A90 1.91938 -0.00351 0.00885 0.00000 0.00904 1.92842 A91 1.90587 -0.00229 0.01442 0.00000 0.01471 1.92058 A92 1.65412 0.00135 0.01801 0.00000 0.01835 1.67247 A93 2.02949 0.01146 -0.05141 0.00000 -0.05143 1.97806 A94 1.95369 -0.00387 0.00880 0.00000 0.00899 1.96268 A95 1.96410 -0.00544 0.01413 0.00000 0.01442 1.97852 A96 2.07209 -0.00818 0.02325 0.00000 0.02325 2.09534 A97 1.85252 0.00327 -0.00867 0.00000 -0.00864 1.84388 A98 1.91260 0.00318 -0.00359 0.00000 -0.00357 1.90904 A99 1.90724 0.00387 -0.00826 0.00000 -0.00823 1.89901 A100 1.94257 -0.00442 0.00917 0.00000 0.00919 1.95176 A101 1.92331 -0.00254 0.00424 0.00000 0.00429 1.92760 A102 1.92409 -0.00293 0.00583 0.00000 0.00585 1.92994 A103 2.08644 -0.00776 0.01576 0.00000 0.01576 2.10220 A104 1.91017 0.00340 -0.00631 0.00000 -0.00628 1.90388 A105 1.93068 0.00209 -0.00581 0.00000 -0.00579 1.92489 A106 1.84840 0.00279 -0.00576 0.00000 -0.00573 1.84266 A107 1.91657 -0.00289 0.00611 0.00000 0.00613 1.92270 A108 1.92142 -0.00122 0.00093 0.00000 0.00096 1.92238 A109 1.93557 -0.00388 0.00995 0.00000 0.00996 1.94553 A110 3.16808 -0.00181 -0.00935 0.00000 -0.00936 3.15872 A111 3.10678 -0.00400 -0.00981 0.00000 -0.00979 3.09699 A112 3.12753 0.00038 0.00252 0.00000 0.00254 3.13007 A113 3.11988 0.00617 -0.00561 0.00000 -0.00562 3.11426 D1 1.05184 -0.00156 0.01969 0.00000 0.01971 1.07155 D2 -2.99951 0.00729 0.00435 0.00000 0.00436 -2.99515 D3 -1.01303 -0.00119 0.02238 0.00000 0.02236 -0.99067 D4 0.73924 0.00286 0.00198 0.00000 0.00199 0.74123 D5 -1.57765 -0.01291 0.00703 0.00000 0.00696 -1.57068 D6 2.83242 0.00803 -0.00286 0.00000 -0.00280 2.82962 D7 1.22122 0.01261 -0.00227 0.00000 -0.00221 1.21902 D8 -0.86581 -0.01434 -0.00736 0.00000 -0.00730 -0.87311 D9 -2.89657 -0.01692 -0.01882 0.00000 -0.01893 -2.91550 D10 -2.94803 0.02415 0.03039 0.00000 0.03045 -2.91758 D11 -0.88615 0.02086 0.03172 0.00000 0.03175 -0.85440 D12 1.15577 0.01809 0.03185 0.00000 0.03193 1.18770 D13 -0.79446 -0.00506 0.01128 0.00000 0.01126 -0.78320 D14 1.26742 -0.00835 0.01261 0.00000 0.01256 1.27998 D15 -2.97385 -0.01112 0.01274 0.00000 0.01274 -2.96111 D16 1.31709 0.01102 0.01553 0.00000 0.01550 1.33260 D17 -2.90422 0.00774 0.01686 0.00000 0.01681 -2.88741 D18 -0.86230 0.00497 0.01699 0.00000 0.01699 -0.84531 D19 1.90585 -0.00911 0.00689 0.00000 0.00687 1.91272 D20 -2.25795 -0.00368 0.00518 0.00000 0.00522 -2.25273 D21 -0.19141 -0.00787 0.00479 0.00000 0.00476 -0.18664 D22 0.52786 0.03299 0.00134 0.00000 0.00136 0.52921 D23 -1.58108 0.04996 0.00441 0.00000 0.00443 -1.57665 D24 2.68709 0.03590 0.00253 0.00000 0.00253 2.68962 D25 -1.64584 0.00327 -0.00156 0.00000 -0.00155 -1.64739 D26 2.52841 0.02024 0.00151 0.00000 0.00152 2.52993 D27 0.51340 0.00618 -0.00038 0.00000 -0.00038 0.51302 D28 2.64550 -0.01659 -0.01148 0.00000 -0.01147 2.63403 D29 0.53656 0.00037 -0.00841 0.00000 -0.00839 0.52817 D30 -1.47845 -0.01368 -0.01029 0.00000 -0.01029 -1.48874 D31 1.86735 0.02264 0.01082 0.00000 0.01079 1.87815 D32 -2.46127 0.06734 0.02841 0.00000 0.02838 -2.43290 D33 -0.24299 0.00958 0.00075 0.00000 0.00077 -0.24222 D34 1.39256 -0.02319 0.01896 0.00000 0.01891 1.41147 D35 -1.66653 -0.01978 0.01025 0.00000 0.01019 -1.65635 D36 -2.82694 -0.00738 0.02619 0.00000 0.02616 -2.80079 D37 0.39715 -0.00396 0.01749 0.00000 0.01743 0.41458 D38 -0.69681 -0.00783 0.03069 0.00000 0.03080 -0.66601 D39 2.52729 -0.00442 0.02198 0.00000 0.02207 2.54936 D40 0.57135 -0.00350 -0.00424 0.00000 -0.00422 0.56713 D41 -1.39500 0.00836 0.00864 0.00000 0.00866 -1.38633 D42 2.70940 0.01005 0.00883 0.00000 0.00883 2.71824 D43 -1.56674 -0.01523 -0.01064 0.00000 -0.01063 -1.57737 D44 2.75009 -0.00338 0.00224 0.00000 0.00226 2.75235 D45 0.57131 -0.00168 0.00243 0.00000 0.00243 0.57374 D46 2.64437 -0.03151 -0.01840 0.00000 -0.01842 2.62595 D47 0.67802 -0.01966 -0.00552 0.00000 -0.00554 0.67249 D48 -1.50076 -0.01796 -0.00533 0.00000 -0.00537 -1.50613 D49 -0.04638 -0.00091 0.00141 0.00000 0.00133 -0.04505 D50 -3.08650 0.00008 -0.00423 0.00000 -0.00438 -3.09088 D51 3.02174 -0.00041 0.00999 0.00000 0.01004 3.03178 D52 -0.01839 0.00058 0.00436 0.00000 0.00433 -0.01405 D53 3.08900 -0.00605 0.00202 0.00000 0.00187 3.09087 D54 -0.10375 -0.00655 0.00225 0.00000 0.00213 -0.10162 D55 0.01331 0.00167 -0.00393 0.00000 -0.00392 0.00939 D56 3.10375 0.00117 -0.00369 0.00000 -0.00367 3.10008 D57 0.01539 -0.00289 -0.00290 0.00000 -0.00289 0.01250 D58 3.07836 -0.00060 -0.00377 0.00000 -0.00378 3.07458 D59 -3.02588 -0.00058 -0.00766 0.00000 -0.00766 -3.03354 D60 0.03709 0.00171 -0.00853 0.00000 -0.00855 0.02854 D61 3.12596 0.00017 0.00173 0.00000 0.00173 3.12770 D62 -0.00653 0.00401 0.00036 0.00000 0.00039 -0.00615 D63 0.07823 0.00139 0.00373 0.00000 0.00373 0.08197 D64 -3.05426 0.00523 0.00237 0.00000 0.00239 -3.05187 D65 0.53843 -0.00911 0.00810 0.00000 0.00809 0.54652 D66 -2.62439 -0.00289 0.00249 0.00000 0.00249 -2.62189 D67 -2.70742 -0.00930 0.00597 0.00000 0.00596 -2.70146 D68 0.41295 -0.00308 0.00036 0.00000 0.00036 0.41332 D69 -1.60162 -0.00275 0.00184 0.00000 0.00183 -1.59979 D70 0.47079 -0.00270 0.00448 0.00000 0.00446 0.47525 D71 2.57362 -0.00267 0.00539 0.00000 0.00538 2.57899 D72 1.43489 -0.00343 -0.00166 0.00000 -0.00165 1.43324 D73 -2.77589 -0.00338 0.00098 0.00000 0.00098 -2.77491 D74 -0.67307 -0.00335 0.00189 0.00000 0.00190 -0.67117 D75 -0.08637 0.00309 -0.00182 0.00000 -0.00181 -0.08818 D76 3.08911 0.00396 -0.00191 0.00000 -0.00189 3.08722 D77 3.04549 -0.00103 -0.00034 0.00000 -0.00034 3.04515 D78 -0.06222 -0.00016 -0.00043 0.00000 -0.00043 -0.06264 D79 -0.00426 -0.00348 0.00224 0.00000 0.00223 -0.00203 D80 -3.09241 -0.00325 0.00163 0.00000 0.00159 -3.09082 D81 -3.13843 -0.00038 0.00114 0.00000 0.00115 -3.13728 D82 0.05660 -0.00016 0.00053 0.00000 0.00051 0.05711 D83 3.12979 -0.00008 0.00015 0.00000 0.00015 3.12994 D84 0.04028 0.00053 -0.00015 0.00000 -0.00015 0.04013 D85 0.01756 0.00066 0.00040 0.00000 0.00041 0.01797 D86 -3.07195 0.00127 0.00010 0.00000 0.00011 -3.07184 D87 -3.13914 -0.00062 0.00104 0.00000 0.00104 -3.13810 D88 0.00017 -0.00036 0.00073 0.00000 0.00073 0.00090 D89 0.05773 0.00007 0.00065 0.00000 0.00065 0.05838 D90 -3.08614 0.00033 0.00034 0.00000 0.00034 -3.08580 D91 -3.12657 0.00033 -0.00067 0.00000 -0.00067 -3.12724 D92 -0.00421 0.00004 0.00006 0.00000 0.00006 -0.00414 D93 0.01723 0.00008 -0.00038 0.00000 -0.00038 0.01685 D94 3.13960 -0.00022 0.00035 0.00000 0.00035 3.13995 D95 -0.01577 0.00001 -0.00059 0.00000 -0.00059 -0.01636 D96 3.12353 0.00026 -0.00087 0.00000 -0.00088 3.12266 D97 -3.09229 0.00107 -0.00031 0.00000 -0.00032 -3.09261 D98 -0.01358 0.00027 -0.00011 0.00000 -0.00010 -0.01368 D99 -0.65494 0.01078 0.00922 0.00000 0.00924 -0.64571 D100 1.37466 0.00055 0.00220 0.00000 0.00220 1.37686 D101 -2.79230 0.00008 -0.00199 0.00000 -0.00196 -2.79425 D102 -2.75677 0.01355 0.00762 0.00000 0.00763 -2.74914 D103 -0.72717 0.00332 0.00060 0.00000 0.00059 -0.72658 D104 1.38906 0.00285 -0.00359 0.00000 -0.00357 1.38549 D105 1.37936 0.00953 0.00955 0.00000 0.00956 1.38892 D106 -2.87422 -0.00070 0.00253 0.00000 0.00252 -2.87171 D107 -0.75800 -0.00117 -0.00166 0.00000 -0.00164 -0.75963 D108 -1.56304 -0.00339 -0.00738 0.00000 -0.00737 -1.57041 D109 0.61547 0.00585 -0.00344 0.00000 -0.00344 0.61203 D110 2.78847 0.00381 -0.00644 0.00000 -0.00645 2.78202 D111 1.81416 0.00446 -0.02157 0.00000 -0.02142 1.79274 D112 -0.43227 -0.00607 0.02781 0.00000 0.02759 -0.40469 D113 -2.45456 -0.00012 -0.00066 0.00000 -0.00059 -2.45515 D114 1.35571 -0.00157 0.00236 0.00000 0.00237 1.35807 D115 -2.83224 -0.00141 -0.00464 0.00000 -0.00459 -2.83683 D116 -0.82002 -0.00282 0.01068 0.00000 0.01066 -0.80937 D117 -1.80050 -0.00099 0.00504 0.00000 0.00501 -1.79549 D118 0.29474 -0.00083 -0.00195 0.00000 -0.00194 0.29280 D119 2.30695 -0.00224 0.01337 0.00000 0.01331 2.32026 D120 -0.91259 -0.00059 0.00300 0.00000 0.00302 -0.90957 D121 1.09148 -0.00050 0.00611 0.00000 0.00616 1.09764 D122 -3.01681 -0.00034 0.00729 0.00000 0.00731 -3.00951 D123 1.16839 0.00008 -0.00751 0.00000 -0.00752 1.16087 D124 -3.11073 0.00017 -0.00440 0.00000 -0.00437 -3.11510 D125 -0.93584 0.00033 -0.00322 0.00000 -0.00323 -0.93907 D126 -3.09817 -0.00374 0.00864 0.00000 0.00861 -3.08955 D127 -1.09410 -0.00365 0.01176 0.00000 0.01176 -1.08234 D128 1.08079 -0.00349 0.01293 0.00000 0.01290 1.09369 D129 -2.27291 0.00151 -0.00057 0.00000 -0.00056 -2.27346 D130 -0.26569 -0.00064 0.00360 0.00000 0.00358 -0.26210 D131 1.89483 0.00009 0.00054 0.00000 0.00055 1.89538 D132 0.88275 0.00113 -0.00309 0.00000 -0.00310 0.87965 D133 2.88997 -0.00102 0.00108 0.00000 0.00104 2.89101 D134 -1.23270 -0.00029 -0.00199 0.00000 -0.00199 -1.23469 D135 -2.14554 0.00643 -0.00519 0.00000 -0.00520 -2.15074 D136 -0.06442 0.00606 -0.00477 0.00000 -0.00478 -0.06919 D137 2.03906 0.00587 -0.00494 0.00000 -0.00494 2.03412 D138 1.01776 0.00026 0.00042 0.00000 0.00043 1.01819 D139 3.09889 -0.00011 0.00084 0.00000 0.00085 3.09973 D140 -1.08082 -0.00031 0.00068 0.00000 0.00068 -1.08014 D141 3.03627 0.00039 0.00264 0.00000 0.00257 3.03884 D142 -1.26116 -0.00390 0.02438 0.00000 0.02424 -1.23692 D143 1.06276 0.00375 -0.02760 0.00000 -0.02739 1.03537 D144 -2.79228 0.00012 -0.00066 0.00000 -0.00068 -2.79296 D145 -0.69284 -0.00152 0.00334 0.00000 0.00335 -0.68949 D146 1.41718 -0.00073 0.00322 0.00000 0.00324 1.42042 D147 -1.17650 0.00144 -0.00429 0.00000 -0.00430 -1.18080 D148 0.93747 0.00140 -0.00441 0.00000 -0.00442 0.93305 D149 3.03597 -0.00044 0.00092 0.00000 0.00093 3.03690 Item Value Threshold Converged? Maximum Force 0.096640 0.000450 NO RMS Force 0.015022 0.000300 NO Maximum Displacement 0.777701 0.001800 NO RMS Displacement 0.133409 0.001200 NO Predicted change in Energy=-6.927448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:09:26 2025, MaxMem= 4026531840 cpu: 1.0 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.531239 14.635189 -0.365946 2 8 0 21.970270 14.466914 0.035267 3 8 0 19.474545 14.138811 0.628828 4 8 0 20.102962 16.193663 -0.604373 5 6 0 20.681035 17.059945 -1.591286 6 1 0 20.387482 16.757593 -2.601688 7 1 0 21.771026 17.000006 -1.497424 8 6 0 20.231751 18.493795 -1.253377 9 1 0 20.439980 19.181162 -2.077461 10 8 0 18.802163 18.558939 -1.027183 11 6 0 18.536389 18.786082 0.328358 12 1 0 18.175335 19.800905 0.520640 13 7 0 17.368553 17.910446 0.651721 14 6 0 17.347712 16.589471 0.933996 15 1 0 18.222639 15.954636 0.923660 16 7 0 16.103827 16.138656 1.111728 17 6 0 15.274291 17.228632 0.917507 18 6 0 13.858156 17.404712 0.950060 19 8 0 12.956995 16.562405 1.090900 20 7 0 13.496773 18.754928 0.749326 21 1 0 12.494524 18.915072 0.755701 22 6 0 14.362259 19.792110 0.500852 23 7 0 13.866460 21.035029 0.333711 24 1 0 14.519435 21.780638 0.139419 25 1 0 12.885825 21.264304 0.375131 26 7 0 15.667750 19.614527 0.422472 27 6 0 16.061057 18.353284 0.624663 28 6 0 20.877196 18.976320 0.062565 29 1 0 21.858137 18.528938 0.235899 30 6 0 19.833484 18.531132 1.092295 31 1 0 19.998493 17.461716 1.239462 32 1 0 19.896462 19.051231 2.049756 33 8 0 20.971669 20.394577 0.079361 34 78 0 15.756873 14.013784 1.456729 35 7 0 17.619657 13.885426 2.416519 36 7 0 13.859620 14.061975 0.563531 37 7 0 15.463243 11.947411 1.785129 38 1 0 15.296476 11.454133 0.901214 39 1 0 16.257772 11.465874 2.219101 40 1 0 14.661110 11.759655 2.396006 41 1 0 13.159243 13.622267 1.163117 42 1 0 13.529240 15.039684 0.460830 43 1 0 13.822105 13.591838 -0.343783 44 1 0 17.583770 14.255355 3.369730 45 1 0 17.960792 12.926478 2.497688 46 1 0 18.349052 14.366520 1.859298 47 15 0 22.325086 21.084964 -0.521649 48 8 0 22.063317 21.649414 -1.914027 49 8 0 23.480309 20.092190 -0.480213 50 8 0 22.431849 22.230523 0.592729 51 6 0 23.573503 23.103775 0.620516 52 1 0 23.599008 23.522757 1.627454 53 1 0 24.475179 22.528891 0.396789 54 1 0 23.429315 23.896411 -0.119638 55 8 0 20.264939 14.064664 -1.850244 56 6 0 20.847553 12.818730 -2.266955 57 1 0 21.932155 12.936651 -2.335815 58 1 0 20.598933 12.026904 -1.554817 59 1 0 20.427922 12.614472 -3.254526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245395 0.0514005 0.0390611 Leave Link 202 at Mon Dec 8 19:09:26 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4577.0493229937 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:09:26 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= 19306 NPrTT= 120500 LenC2= 14744 LenP2D= 48702. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.18D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 563 563 563 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:09:26 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:09:26 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.037280 0.000579 0.007972 Rot= 0.999999 0.001054 0.000930 0.000156 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.030047 0.001368 -0.020698 Rot= 0.999999 -0.000934 -0.000635 -0.000095 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.23D-01 Max alpha theta= 7.428 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:09:27 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.41538260393 DIIS: error= 7.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.41538260393 IErMin= 1 ErrMin= 7.56D-04 ErrMax= 7.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-04 BMatP= 7.31D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 68.467 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=2.03D-02 OVMax= 3.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -2465.41534297341 Delta-E= 0.000039630511 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2465.41538260393 IErMin= 1 ErrMin= 7.56D-04 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-04 BMatP= 7.31D-04 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: 0.548D+00 0.452D+00 Coeff-En: 0.515D+00 0.485D+00 Coeff: 0.523D+00 0.477D+00 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=3.81D-02 DE= 3.96D-05 OVMax= 1.64D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 4.26D-04 CP: 9.99D-01 -1.07D-01 E= -2465.41137652595 Delta-E= 0.003966447463 Rises=F Damp=F DIIS: error= 4.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2465.41538260393 IErMin= 1 ErrMin= 7.56D-04 ErrMax= 4.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 7.31D-04 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: 0.351D+00 0.470D+00 0.180D+00 Coeff-En: 0.000D+00 0.738D+00 0.262D+00 Coeff: 0.459D-01 0.703D+00 0.251D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=5.71D-04 MaxDP=4.34D-02 DE= 3.97D-03 OVMax= 1.91D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 8.75D-05 CP: 1.00D+00 9.78D-01 -1.99D-01 E= -2465.41399369935 Delta-E= -0.002617173396 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -2465.41538260393 IErMin= 1 ErrMin= 7.56D-04 ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 7.31D-04 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 EnCoef did 10 forward-backward iterations Coeff-Com: 0.367D-01 0.416D+00 0.278D+00 0.269D+00 Coeff-En: 0.000D+00 0.461D+00 0.285D+00 0.254D+00 Coeff: 0.610D-02 0.454D+00 0.284D+00 0.257D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=1.96D-02 DE=-2.62D-03 OVMax= 9.05D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 5.22D-01 3.81D-01 2.23D-01 E= -2465.41609087907 Delta-E= -0.002097179726 Rises=F Damp=F DIIS: error= 8.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.41609087907 IErMin= 1 ErrMin= 7.56D-04 ErrMax= 8.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 7.31D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.12D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.723D-02 0.228D+00 0.230D-01 0.133D+00 0.623D+00 Coeff-En: 0.000D+00 0.188D+00 0.000D+00 0.106D+00 0.706D+00 Coeff: -0.717D-02 0.228D+00 0.228D-01 0.133D+00 0.623D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=1.25D-02 DE=-2.10D-03 OVMax= 5.51D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 8.70D-01 3.92D-02 4.24D-01 4.16D-01 E= -2465.41609869343 Delta-E= -0.000007814359 Rises=F Damp=F DIIS: error= 8.92D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.41609869343 IErMin= 1 ErrMin= 7.56D-04 ErrMax= 8.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.12D-03 Coeff-Com: -0.491D-02 0.409D-01-0.452D-02-0.235D-01 0.515D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.496D+00 0.504D+00 Coeff: -0.487D-02 0.406D-01-0.449D-02-0.233D-01 0.514D+00 0.478D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=4.18D-03 DE=-7.81D-06 OVMax= 1.84D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 7.61D-01 1.55D-01 3.32D-01 6.72D-01 CP: 5.56D-01 E= -2465.41633385663 Delta-E= -0.000235163198 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.41633385663 IErMin= 7 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.132D-02-0.137D-01-0.338D-02-0.492D-01 0.291D+00 0.256D+00 Coeff-Com: 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.205D+00 0.000D+00 Coeff-En: 0.795D+00 Coeff: -0.131D-02-0.137D-01-0.337D-02-0.491D-01 0.290D+00 0.256D+00 Coeff: 0.521D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.10D-03 DE=-2.35D-04 OVMax= 4.85D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 7.31D-01 1.85D-01 3.10D-01 7.24D-01 CP: 6.46D-01 6.00D-01 E= -2465.41635444373 Delta-E= -0.000020587102 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.41635444373 IErMin= 8 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.186D-04-0.180D-01 0.105D-02-0.335D-01 0.124D+00 0.790D-01 Coeff-Com: 0.337D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.622D-01 0.000D+00 Coeff-En: 0.000D+00 0.938D+00 Coeff: 0.186D-04-0.180D-01 0.105D-02-0.334D-01 0.124D+00 0.789D-01 Coeff: 0.336D+00 0.511D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=5.41D-04 DE=-2.06D-05 OVMax= 2.41D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 7.17D-01 2.00D-01 3.00D-01 7.48D-01 CP: 6.33D-01 6.96D-01 7.03D-01 E= -2465.41635760145 Delta-E= -0.000003157719 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.41635760145 IErMin= 9 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.112D-01 0.142D-02-0.180D-01 0.535D-01 0.231D-01 Coeff-Com: 0.172D+00 0.327D+00 0.451D+00 Coeff: 0.212D-03-0.112D-01 0.142D-02-0.180D-01 0.535D-01 0.231D-01 Coeff: 0.172D+00 0.327D+00 0.451D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.39D-04 DE=-3.16D-06 OVMax= 6.51D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 7.13D-01 2.04D-01 2.97D-01 7.55D-01 CP: 6.33D-01 7.00D-01 7.90D-01 8.21D-01 E= -2465.41635772336 Delta-E= -0.000000121910 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.41635772336 IErMin=10 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 7.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.320D-02 0.379D-03-0.533D-02 0.176D-01 0.499D-02 Coeff-Com: 0.545D-01 0.109D+00 0.243D+00 0.579D+00 Coeff: 0.105D-03-0.320D-02 0.379D-03-0.533D-02 0.176D-01 0.499D-02 Coeff: 0.545D-01 0.109D+00 0.243D+00 0.579D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=2.89D-05 DE=-1.22D-07 OVMax= 1.24D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 7.13D-01 2.03D-01 2.98D-01 7.53D-01 CP: 6.39D-01 7.07D-01 8.22D-01 9.68D-01 9.42D-01 E= -2465.41635772528 Delta-E= -0.000000001916 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.41635772528 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-04-0.122D-02 0.146D-03-0.210D-02 0.746D-02 0.986D-03 Coeff-Com: 0.230D-01 0.449D-01 0.124D+00 0.395D+00 0.408D+00 Coeff: 0.525D-04-0.122D-02 0.146D-03-0.210D-02 0.746D-02 0.986D-03 Coeff: 0.230D-01 0.449D-01 0.124D+00 0.395D+00 0.408D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.64D-06 DE=-1.92D-09 OVMax= 1.56D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 7.13D-01 2.04D-01 2.98D-01 7.53D-01 CP: 6.40D-01 7.08D-01 8.34D-01 9.98D-01 1.04D+00 CP: 9.27D-01 E= -2465.41635772574 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.41635772574 IErMin=12 ErrMin= 9.30D-07 ErrMax= 9.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-05 0.727D-04 0.305D-05 0.952D-04-0.299D-05-0.127D-02 Coeff-Com: 0.586D-03-0.172D-02 0.126D-01 0.110D+00 0.202D+00 0.677D+00 Coeff: 0.430D-05 0.727D-04 0.305D-05 0.952D-04-0.299D-05-0.127D-02 Coeff: 0.586D-03-0.172D-02 0.126D-01 0.110D+00 0.202D+00 0.677D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=9.41D-06 DE=-4.66D-10 OVMax= 3.69D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.83D-09 CP: 1.00D+00 7.13D-01 2.04D-01 2.98D-01 7.54D-01 CP: 6.42D-01 7.10D-01 8.50D-01 1.05D+00 1.13D+00 CP: 1.14D+00 1.06D+00 E= -2465.41635772592 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.41635772592 IErMin=13 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.217D-03-0.328D-04 0.314D-03-0.757D-03-0.770D-03 Coeff-Com: -0.189D-02-0.651D-02-0.963D-02 0.656D-02 0.180D-01 0.418D+00 Coeff-Com: 0.577D+00 Coeff: -0.543D-05 0.217D-03-0.328D-04 0.314D-03-0.757D-03-0.770D-03 Coeff: -0.189D-02-0.651D-02-0.963D-02 0.656D-02 0.180D-01 0.418D+00 Coeff: 0.577D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.00D-06 DE=-1.76D-10 OVMax= 6.32D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.77D-09 CP: 1.00D+00 7.13D-01 2.04D-01 2.98D-01 7.54D-01 CP: 6.43D-01 7.11D-01 8.58D-01 1.07D+00 1.18D+00 CP: 1.23D+00 1.29D+00 9.38D-01 E= -2465.41635772600 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.41635772600 IErMin=14 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-05 0.141D-03-0.337D-04 0.193D-03-0.452D-03-0.161D-03 Coeff-Com: -0.111D-02-0.378D-02-0.985D-02-0.268D-01-0.614D-01 0.116D+00 Coeff-Com: 0.394D+00 0.593D+00 Coeff: -0.530D-05 0.141D-03-0.337D-04 0.193D-03-0.452D-03-0.161D-03 Coeff: -0.111D-02-0.378D-02-0.985D-02-0.268D-01-0.614D-01 0.116D+00 Coeff: 0.394D+00 0.593D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.32D-06 DE=-7.73D-11 OVMax= 4.88D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.45D-09 CP: 1.00D+00 7.13D-01 2.04D-01 2.98D-01 7.54D-01 CP: 6.44D-01 7.12D-01 8.62D-01 1.09D+00 1.20D+00 CP: 1.28D+00 1.39D+00 1.14D+00 8.85D-01 E= -2465.41635772598 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2465.41635772600 IErMin=15 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-05 0.349D-04-0.158D-04 0.403D-04-0.737D-04 0.848D-04 Coeff-Com: -0.465D-04-0.527D-03-0.317D-02-0.176D-01-0.484D-01-0.197D-01 Coeff-Com: 0.112D+00 0.316D+00 0.662D+00 Coeff: -0.204D-05 0.349D-04-0.158D-04 0.403D-04-0.737D-04 0.848D-04 Coeff: -0.465D-04-0.527D-03-0.317D-02-0.176D-01-0.484D-01-0.197D-01 Coeff: 0.112D+00 0.316D+00 0.662D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=6.27D-07 DE= 2.18D-11 OVMax= 2.25D-06 SCF Done: E(RB3LYP) = -2465.41635773 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0385 KE= 2.373912448089D+03 PE=-1.492549634332D+04 EE= 5.509118214508D+03 Leave Link 502 at Mon Dec 8 19:10:05 2025, MaxMem= 4026531840 cpu: 911.6 elap: 38.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:10:05 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= 19306 NPrTT= 120500 LenC2= 14744 LenP2D= 48702. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:10:05 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:10:05 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:10:14 2025, MaxMem= 4026531840 cpu: 199.7 elap: 8.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.40700140D+01-6.84067335D+00 4.03797360D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.031949173 0.001474847 0.028810713 2 8 -0.009903399 0.001082497 -0.007722578 3 8 -0.014392062 0.002735369 -0.001870654 4 8 -0.010437100 0.001949142 -0.006499222 5 6 0.000741040 0.000210680 0.006215949 6 1 -0.003048832 -0.001530676 0.001030724 7 1 0.000693534 0.002062870 -0.004783835 8 6 0.007423674 -0.006219650 -0.000578714 9 1 0.004941858 -0.000628502 0.001173879 10 8 -0.000922472 0.003058889 -0.003409687 11 6 0.002481040 -0.002738036 -0.003888057 12 1 -0.002079684 0.000141780 -0.003815139 13 7 -0.000962778 0.009714676 0.007596423 14 6 -0.003487903 -0.002641454 -0.003736736 15 1 0.005361254 0.001397204 -0.003807724 16 7 0.005333721 -0.022461126 0.000512255 17 6 -0.011080426 0.011208973 -0.001723833 18 6 0.004473739 -0.000710286 -0.001704810 19 8 -0.002125067 -0.000087528 0.000052474 20 7 -0.004732263 -0.001161436 0.000410708 21 1 0.000202321 -0.000856542 0.000241436 22 6 0.012163993 -0.000646401 -0.000810081 23 7 -0.005521684 0.004095561 -0.000254182 24 1 0.001487041 -0.001198348 -0.000155378 25 1 0.000081015 -0.001678616 0.000183227 26 7 -0.004646316 0.004531125 -0.000341905 27 6 0.006542911 -0.012590653 0.006912834 28 6 -0.001250160 0.010922531 -0.000570198 29 1 0.000918567 0.000828457 -0.000705370 30 6 0.000256930 -0.006831832 0.003749570 31 1 -0.002857295 0.000516185 0.002565955 32 1 0.000175940 0.003361441 -0.001477384 33 8 -0.018990060 -0.010514907 0.014171710 34 78 0.006555301 0.018449401 0.004178277 35 7 -0.016309361 -0.001050344 0.012816503 36 7 -0.001997724 -0.003401749 -0.005373531 37 7 -0.001039001 -0.007799035 -0.000161552 38 1 0.000362064 0.000704980 0.000951448 39 1 0.000384139 0.002401698 -0.000810609 40 1 0.000752939 0.000888174 -0.000875758 41 1 -0.000348176 0.000387213 -0.000091117 42 1 -0.001364246 0.001735973 0.004099304 43 1 0.001313474 0.001736536 -0.000313498 44 1 -0.000553716 0.002386792 -0.001810401 45 1 0.003324844 0.001967857 -0.003415496 46 1 0.015551958 -0.006836132 -0.010625133 47 15 0.035941460 -0.015651965 -0.062790709 48 8 -0.008102610 0.001840732 0.018073463 49 8 -0.010820357 0.005805314 0.014707600 50 8 0.001784696 0.019142198 0.023468435 51 6 -0.014347718 -0.010853212 -0.005925105 52 1 0.003770713 0.001730797 0.000852610 53 1 0.003120508 0.001715786 0.001451341 54 1 0.003226319 0.002037796 -0.000538720 55 8 -0.011025341 -0.009096484 -0.017519855 56 6 -0.000223266 0.014933571 0.004357854 57 1 0.001082729 -0.003052518 0.000784904 58 1 0.000168493 -0.003517267 -0.001637325 59 1 0.000001627 -0.003402346 0.000374701 ------------------------------------------------------------------- Cartesian Forces: Max 0.062790709 RMS 0.009167259 Leave Link 716 at Mon Dec 8 19:10:14 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038211446 RMS 0.006736290 Search for a local minimum. Step number 6 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67363D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00239 0.00252 0.00347 0.00538 0.00646 Eigenvalues --- 0.00675 0.00835 0.01004 0.01068 0.01093 Eigenvalues --- 0.01331 0.01407 0.01643 0.01764 0.01847 Eigenvalues --- 0.01940 0.02129 0.02200 0.02249 0.02311 Eigenvalues --- 0.02430 0.02764 0.02765 0.02997 0.03224 Eigenvalues --- 0.03393 0.03423 0.03576 0.03589 0.03820 Eigenvalues --- 0.03835 0.03977 0.04023 0.04118 0.04252 Eigenvalues --- 0.04295 0.04816 0.04983 0.05369 0.05590 Eigenvalues --- 0.05849 0.05984 0.06383 0.06532 0.07203 Eigenvalues --- 0.07518 0.08045 0.09156 0.09777 0.10077 Eigenvalues --- 0.10207 0.10518 0.10555 0.11098 0.11386 Eigenvalues --- 0.11782 0.12185 0.13002 0.13540 0.14795 Eigenvalues --- 0.15379 0.15740 0.15899 0.15961 0.15979 Eigenvalues --- 0.15983 0.15990 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 0.16002 Eigenvalues --- 0.16138 0.16278 0.16367 0.16508 0.16545 Eigenvalues --- 0.17154 0.17604 0.18440 0.20131 0.21140 Eigenvalues --- 0.21425 0.22433 0.23372 0.23592 0.23795 Eigenvalues --- 0.24504 0.24913 0.24951 0.24980 0.24984 Eigenvalues --- 0.24991 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26432 0.27167 0.28220 0.28492 Eigenvalues --- 0.28610 0.31707 0.33202 0.33748 0.34176 Eigenvalues --- 0.34189 0.34199 0.34286 0.34311 0.34342 Eigenvalues --- 0.34398 0.34426 0.34588 0.34608 0.34722 Eigenvalues --- 0.34819 0.35038 0.35357 0.35962 0.36150 Eigenvalues --- 0.36893 0.37606 0.38689 0.41665 0.42283 Eigenvalues --- 0.42799 0.42875 0.43250 0.43312 0.43475 Eigenvalues --- 0.43493 0.43558 0.43657 0.43721 0.43771 Eigenvalues --- 0.43975 0.44298 0.44475 0.45918 0.48264 Eigenvalues --- 0.49004 0.49994 0.50965 0.51605 0.54058 Eigenvalues --- 0.56305 0.59235 0.62403 0.63061 0.65326 Eigenvalues --- 0.65828 0.67161 0.67732 0.93612 1.00413 Eigenvalues --- 4.83684 RFO step: Lambda=-4.23777784D-02 EMin= 2.28782199D-03 Quartic linear search produced a step of 0.01231. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.05568753 RMS(Int)= 0.00055028 Iteration 2 RMS(Cart)= 0.00145725 RMS(Int)= 0.00003850 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003849 ITry= 1 IFail=0 DXMaxC= 3.80D-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 2.84094 -0.01166 0.00015 -0.01413 -0.01398 2.82696 R2 2.89848 0.00782 -0.00004 0.00721 0.00717 2.90565 R3 3.08732 -0.00090 -0.00008 0.00374 0.00366 3.09099 R4 3.04683 0.01567 -0.00019 0.01781 0.01762 3.06446 R5 2.71135 0.00264 0.00006 -0.00057 -0.00051 2.71084 R6 2.06880 0.00029 -0.00000 0.00019 0.00019 2.06899 R7 2.07051 0.00017 0.00000 -0.00006 -0.00005 2.07045 R8 2.91040 -0.00812 -0.00001 -0.00487 -0.00488 2.90552 R9 2.06573 -0.00034 0.00000 -0.00052 -0.00052 2.06521 R10 2.73791 -0.00066 -0.00006 0.00252 0.00245 2.74036 R11 2.91602 0.00300 0.00005 0.00133 0.00138 2.91740 R12 2.64543 -0.00108 -0.00001 -0.00057 -0.00058 2.64485 R13 2.06767 0.00015 0.00000 0.00003 0.00003 2.06771 R14 2.82521 -0.00629 -0.00004 -0.00019 -0.00023 2.82498 R15 2.88519 -0.00553 -0.00005 0.00037 0.00034 2.88553 R16 2.55294 -0.00084 -0.00012 0.00741 0.00729 2.56023 R17 2.60918 -0.00624 0.00006 -0.00756 -0.00749 2.60169 R18 2.04284 0.00355 -0.00003 0.00483 0.00480 2.04765 R19 2.52268 -0.00556 0.00005 -0.00415 -0.00410 2.51857 R20 2.61432 0.01247 -0.00013 0.01332 0.01319 2.62750 R21 4.12051 -0.01256 0.00049 -0.04444 -0.04396 4.07655 R22 2.69742 -0.00262 0.00011 -0.00685 -0.00674 2.69068 R23 2.65209 0.00189 0.00015 -0.00717 -0.00702 2.64507 R24 2.34616 0.00161 -0.00006 0.00396 0.00390 2.35006 R25 2.66845 -0.00082 0.00000 -0.00100 -0.00099 2.66746 R26 1.91804 -0.00033 0.00002 -0.00134 -0.00132 1.91672 R27 2.59557 0.00389 -0.00001 0.00272 0.00270 2.59828 R28 2.54840 0.00261 -0.00010 0.00670 0.00659 2.55499 R29 2.49414 -0.00369 0.00019 -0.01183 -0.01165 2.48250 R30 1.90858 0.00011 0.00003 -0.00140 -0.00137 1.90721 R31 1.90472 -0.00045 0.00004 -0.00218 -0.00214 1.90257 R32 2.52567 0.00412 -0.00011 0.00801 0.00790 2.53357 R33 2.06356 0.00037 -0.00001 0.00085 0.00084 2.06440 R34 2.89558 -0.00328 -0.00007 0.00138 0.00131 2.89690 R35 2.68624 -0.00500 0.00019 -0.01401 -0.01382 2.67242 R36 2.06365 -0.00059 0.00002 -0.00174 -0.00172 2.06193 R37 2.06249 0.00032 -0.00000 0.00031 0.00031 2.06279 R38 3.08760 0.01845 -0.00016 0.02046 0.02030 3.10790 R39 3.96736 0.00061 0.00025 -0.01720 -0.01695 3.95041 R40 3.96379 0.00289 -0.00003 0.00459 0.00456 3.96835 R41 3.99263 0.00352 -0.00010 0.00523 0.00513 3.99776 R42 1.93339 -0.00080 0.00000 -0.00039 -0.00039 1.93300 R43 1.92950 -0.00101 0.00002 -0.00211 -0.00208 1.92742 R44 1.95836 0.01349 -0.00012 0.01681 0.01669 1.97505 R45 1.93027 0.00002 0.00001 -0.00047 -0.00046 1.92982 R46 1.95987 0.00167 -0.00002 0.00250 0.00247 1.96234 R47 1.93238 -0.00057 0.00001 -0.00096 -0.00095 1.93143 R48 1.93864 -0.00122 0.00001 -0.00165 -0.00164 1.93701 R49 1.93776 -0.00117 0.00000 -0.00125 -0.00125 1.93651 R50 1.93809 -0.00127 0.00002 -0.00185 -0.00184 1.93625 R51 2.88197 -0.01443 0.00012 -0.01390 -0.01378 2.86818 R52 2.87950 -0.01158 0.00009 -0.01061 -0.01053 2.86897 R53 3.02683 0.02312 -0.00024 0.02470 0.02446 3.05130 R54 2.71668 -0.00670 0.00017 -0.01413 -0.01396 2.70273 R55 2.06155 0.00154 -0.00002 0.00229 0.00227 2.06383 R56 2.06453 0.00138 -0.00001 0.00184 0.00183 2.06636 R57 2.06741 0.00142 -0.00000 0.00162 0.00162 2.06903 R58 2.71585 -0.00501 0.00015 -0.01076 -0.01060 2.70524 R59 2.06578 0.00069 -0.00000 0.00069 0.00069 2.06647 R60 2.06659 0.00144 -0.00001 0.00186 0.00185 2.06844 R61 2.06414 0.00030 0.00004 -0.00128 -0.00124 2.06289 A1 2.03772 0.01154 -0.00012 0.01630 0.01619 2.05391 A2 1.97866 0.00565 -0.00008 0.01221 0.01211 1.99077 A3 1.94355 -0.00001 -0.00005 0.00442 0.00437 1.94791 A4 1.79545 -0.01116 0.00002 -0.01317 -0.01327 1.78218 A5 1.94848 -0.00761 0.00017 -0.01963 -0.01954 1.92894 A6 1.73139 -0.00108 0.00010 -0.00445 -0.00443 1.72696 A7 2.17818 0.03503 0.00025 0.01135 0.01160 2.18979 A8 1.93913 0.00713 -0.00003 -0.00674 -0.00686 1.93227 A9 1.88479 0.01852 0.00022 0.01638 0.01663 1.90142 A10 1.86885 -0.03821 -0.00028 -0.01130 -0.01163 1.85722 A11 1.90785 -0.00391 -0.00004 -0.00057 -0.00060 1.90725 A12 1.96211 0.00733 0.00001 -0.00204 -0.00212 1.95999 A13 1.89900 0.00949 0.00015 0.00519 0.00537 1.90438 A14 1.94383 0.00827 0.00002 0.00110 0.00113 1.94497 A15 1.94331 -0.02448 -0.00020 -0.01264 -0.01284 1.93047 A16 1.93500 0.01039 0.00008 0.01432 0.01442 1.94943 A17 1.85186 0.00722 0.00010 0.00414 0.00424 1.85610 A18 1.94614 -0.00837 -0.00007 -0.00905 -0.00914 1.93700 A19 1.83954 0.00596 0.00006 0.00125 0.00134 1.84088 A20 1.92389 -0.00865 -0.00004 -0.00426 -0.00434 1.91954 A21 1.96417 -0.00172 0.00001 -0.00662 -0.00661 1.95756 A22 1.83662 0.00037 -0.00001 0.00551 0.00552 1.84214 A23 1.87142 0.00731 0.00003 0.00689 0.00693 1.87835 A24 1.82085 0.01531 0.00018 0.00047 0.00065 1.82149 A25 1.92547 0.00080 0.00008 -0.00132 -0.00125 1.92423 A26 2.04609 -0.02247 -0.00030 -0.00547 -0.00579 2.04031 A27 2.25227 -0.02969 -0.00029 -0.00014 -0.00043 2.25184 A28 2.15032 0.02720 0.00028 0.00131 0.00159 2.15191 A29 1.87874 0.00236 0.00001 -0.00129 -0.00129 1.87745 A30 2.16486 -0.00669 -0.00012 -0.00047 -0.00058 2.16428 A31 1.95239 0.00320 0.00007 -0.00188 -0.00184 1.95056 A32 2.16168 0.00339 0.00005 0.00273 0.00279 2.16447 A33 1.84830 -0.00362 -0.00005 0.00104 0.00096 1.84926 A34 2.09257 0.00180 -0.00005 0.00672 0.00669 2.09926 A35 2.33864 0.00185 0.00010 -0.00753 -0.00742 2.33122 A36 2.33073 0.00081 -0.00004 0.00350 0.00346 2.33419 A37 1.90130 -0.00201 0.00007 -0.00585 -0.00580 1.89550 A38 2.05114 0.00118 -0.00002 0.00238 0.00236 2.05349 A39 2.26400 0.00184 -0.00011 0.00724 0.00713 2.27114 A40 1.94831 -0.00039 0.00002 -0.00076 -0.00073 1.94758 A41 2.07041 -0.00146 0.00009 -0.00647 -0.00638 2.06402 A42 1.98525 -0.00073 0.00002 -0.00136 -0.00134 1.98391 A43 2.19752 -0.00016 -0.00001 -0.00097 -0.00098 2.19655 A44 2.09926 0.00088 -0.00001 0.00233 0.00232 2.10159 A45 2.07914 -0.00459 0.00009 -0.00930 -0.00921 2.06993 A46 2.13225 0.00155 -0.00000 0.00174 0.00174 2.13398 A47 2.07180 0.00304 -0.00009 0.00756 0.00747 2.07927 A48 2.05619 -0.00139 0.00004 -0.00376 -0.00372 2.05247 A49 2.16790 -0.00086 0.00001 -0.00207 -0.00206 2.16585 A50 2.05894 0.00224 -0.00006 0.00582 0.00576 2.06470 A51 1.99222 -0.00165 0.00002 -0.00155 -0.00153 1.99069 A52 1.84394 0.00006 -0.00010 0.00785 0.00775 1.85170 A53 2.19481 0.00048 0.00011 -0.00692 -0.00681 2.18800 A54 2.24314 -0.00053 -0.00001 -0.00076 -0.00078 2.24236 A55 1.96384 0.00296 0.00004 0.00065 0.00069 1.96453 A56 1.76944 -0.00397 -0.00002 0.00150 0.00144 1.77088 A57 1.92822 -0.00145 0.00000 -0.00299 -0.00297 1.92525 A58 1.96728 -0.00448 -0.00004 0.00158 0.00155 1.96883 A59 1.92536 -0.00008 -0.00002 0.00032 0.00030 1.92566 A60 1.90414 0.00694 0.00003 -0.00114 -0.00110 1.90304 A61 1.76594 0.00132 0.00005 -0.00221 -0.00216 1.76378 A62 1.93834 -0.00322 -0.00005 -0.00146 -0.00151 1.93684 A63 1.99149 0.00096 0.00005 -0.00179 -0.00176 1.98973 A64 1.84644 -0.00206 -0.00015 0.00831 0.00816 1.85460 A65 1.99521 0.00199 0.00008 -0.00309 -0.00301 1.99220 A66 1.91742 0.00069 0.00000 0.00073 0.00073 1.91815 A67 2.06268 -0.00548 0.00025 -0.01851 -0.01825 2.04442 A68 1.56153 0.00845 0.00012 0.00658 0.00670 1.56823 A69 1.62498 -0.00600 0.00000 -0.00293 -0.00292 1.62206 A70 1.56325 -0.00534 -0.00000 -0.00604 -0.00604 1.55721 A71 1.53374 0.00287 -0.00012 0.00252 0.00240 1.53614 A72 1.95272 -0.00178 -0.00005 0.00240 0.00235 1.95506 A73 1.97165 0.00094 -0.00001 -0.00014 -0.00019 1.97146 A74 1.92868 0.00593 0.00030 -0.00869 -0.00843 1.92025 A75 1.85171 0.00138 -0.00003 0.00385 0.00382 1.85553 A76 1.93670 -0.00028 -0.00022 0.01727 0.01704 1.95374 A77 1.81686 -0.00669 0.00000 -0.01480 -0.01488 1.80198 A78 1.93943 0.00074 -0.00001 0.00140 0.00139 1.94082 A79 1.93046 -0.00182 0.00008 -0.00544 -0.00537 1.92510 A80 1.98281 -0.00031 0.00000 -0.00063 -0.00062 1.98219 A81 1.81885 -0.00077 0.00001 -0.00239 -0.00240 1.81645 A82 1.87314 0.00071 -0.00001 0.00189 0.00189 1.87503 A83 1.91120 0.00150 -0.00008 0.00530 0.00523 1.91644 A84 1.93792 0.00050 -0.00000 0.00051 0.00051 1.93843 A85 2.00135 -0.00299 0.00006 -0.00803 -0.00797 1.99338 A86 1.96094 -0.00018 0.00001 -0.00068 -0.00067 1.96027 A87 1.83880 0.00094 -0.00003 0.00325 0.00322 1.84202 A88 1.87343 0.00046 -0.00000 0.00114 0.00114 1.87457 A89 1.84207 0.00154 -0.00004 0.00463 0.00458 1.84665 A90 1.92842 -0.00457 0.00011 -0.01030 -0.01033 1.91808 A91 1.92058 -0.00551 0.00018 -0.01527 -0.01532 1.90526 A92 1.67247 -0.00258 0.00023 -0.01351 -0.01355 1.65892 A93 1.97806 0.01981 -0.00063 0.05226 0.05166 2.02972 A94 1.96268 -0.00460 0.00011 -0.00966 -0.00970 1.95299 A95 1.97852 -0.00692 0.00018 -0.01602 -0.01606 1.96246 A96 2.09534 -0.01254 0.00029 -0.02724 -0.02696 2.06838 A97 1.84388 0.00419 -0.00011 0.01068 0.01052 1.85440 A98 1.90904 0.00294 -0.00004 0.00689 0.00680 1.91584 A99 1.89901 0.00446 -0.00010 0.01172 0.01156 1.91057 A100 1.95176 -0.00489 0.00011 -0.01304 -0.01297 1.93880 A101 1.92760 -0.00271 0.00005 -0.00646 -0.00649 1.92111 A102 1.92994 -0.00329 0.00007 -0.00804 -0.00803 1.92191 A103 2.10220 -0.00928 0.00019 -0.01820 -0.01800 2.08420 A104 1.90388 0.00356 -0.00008 0.00933 0.00921 1.91310 A105 1.92489 0.00298 -0.00007 0.00820 0.00809 1.93298 A106 1.84266 0.00307 -0.00007 0.00756 0.00745 1.85011 A107 1.92270 -0.00333 0.00008 -0.00851 -0.00848 1.91422 A108 1.92238 -0.00109 0.00001 -0.00212 -0.00217 1.92021 A109 1.94553 -0.00473 0.00012 -0.01325 -0.01315 1.93238 A110 3.15872 -0.00313 -0.00012 -0.00041 -0.00052 3.15820 A111 3.09699 -0.00247 -0.00012 -0.00353 -0.00364 3.09335 A112 3.13007 0.00005 0.00003 -0.00075 -0.00072 3.12935 A113 3.11426 0.00198 -0.00007 -0.00894 -0.00901 3.10524 D1 1.07155 -0.00308 0.00024 -0.00719 -0.00693 1.06462 D2 -2.99515 0.00683 0.00005 0.01125 0.01123 -2.98392 D3 -0.99067 -0.00479 0.00028 -0.01484 -0.01451 -1.00519 D4 0.74123 0.00040 0.00002 -0.00475 -0.00475 0.73648 D5 -1.57068 -0.00892 0.00009 -0.01397 -0.01377 -1.58446 D6 2.82962 0.00631 -0.00003 0.00868 0.00856 2.83818 D7 1.21902 0.00575 -0.00003 -0.00066 -0.00073 1.21828 D8 -0.87311 -0.00541 -0.00009 -0.00629 -0.00639 -0.87950 D9 -2.91550 -0.00603 -0.00023 -0.01483 -0.01500 -2.93050 D10 -2.91758 0.00981 0.00037 0.02222 0.02259 -2.89499 D11 -0.85440 0.00828 0.00039 0.01989 0.02029 -0.83411 D12 1.18770 0.00692 0.00039 0.02258 0.02291 1.21061 D13 -0.78320 -0.00278 0.00014 0.00482 0.00499 -0.77821 D14 1.27998 -0.00430 0.00015 0.00248 0.00269 1.28267 D15 -2.96111 -0.00567 0.00016 0.00517 0.00531 -2.95580 D16 1.33260 0.00358 0.00019 0.00635 0.00656 1.33915 D17 -2.88741 0.00206 0.00021 0.00402 0.00426 -2.88315 D18 -0.84531 0.00069 0.00021 0.00671 0.00688 -0.83843 D19 1.91272 -0.00109 0.00008 0.00477 0.00486 1.91758 D20 -2.25273 -0.00054 0.00006 0.00146 0.00153 -2.25119 D21 -0.18664 -0.00387 0.00006 -0.00633 -0.00627 -0.19291 D22 0.52921 0.01460 0.00002 0.01172 0.01171 0.54093 D23 -1.57665 0.02087 0.00005 0.00864 0.00867 -1.56798 D24 2.68962 0.01556 0.00003 0.01038 0.01039 2.70001 D25 -1.64739 0.00226 -0.00002 0.00631 0.00630 -1.64109 D26 2.52993 0.00853 0.00002 0.00322 0.00325 2.53319 D27 0.51302 0.00322 -0.00000 0.00496 0.00497 0.51799 D28 2.63403 -0.00553 -0.00014 0.00511 0.00498 2.63901 D29 0.52817 0.00074 -0.00010 0.00202 0.00193 0.53010 D30 -1.48874 -0.00457 -0.00013 0.00376 0.00365 -1.48510 D31 1.87815 0.00941 0.00013 0.00694 0.00707 1.88522 D32 -2.43290 0.02689 0.00035 0.00750 0.00782 -2.42508 D33 -0.24222 0.00453 0.00001 0.00802 0.00804 -0.23417 D34 1.41147 -0.01036 0.00023 0.00099 0.00122 1.41269 D35 -1.65635 -0.00797 0.00013 0.00354 0.00366 -1.65269 D36 -2.80079 -0.00525 0.00032 -0.00382 -0.00350 -2.80429 D37 0.41458 -0.00286 0.00021 -0.00128 -0.00107 0.41352 D38 -0.66601 -0.00652 0.00038 -0.00860 -0.00822 -0.67423 D39 2.54936 -0.00414 0.00027 -0.00605 -0.00578 2.54358 D40 0.56713 -0.00221 -0.00005 -0.00696 -0.00702 0.56011 D41 -1.38633 0.00066 0.00011 -0.01475 -0.01464 -1.40097 D42 2.71824 0.00160 0.00011 -0.01314 -0.01304 2.70520 D43 -1.57737 -0.00526 -0.00013 -0.00245 -0.00259 -1.57996 D44 2.75235 -0.00240 0.00003 -0.01024 -0.01021 2.74215 D45 0.57374 -0.00146 0.00003 -0.00863 -0.00860 0.56514 D46 2.62595 -0.01029 -0.00023 0.00187 0.00163 2.62758 D47 0.67249 -0.00743 -0.00007 -0.00592 -0.00599 0.66650 D48 -1.50613 -0.00649 -0.00007 -0.00431 -0.00438 -1.51051 D49 -0.04505 -0.00036 0.00002 -0.00171 -0.00170 -0.04675 D50 -3.09088 0.00055 -0.00005 -0.00606 -0.00612 -3.09700 D51 3.03178 -0.00134 0.00012 -0.00386 -0.00374 3.02804 D52 -0.01405 -0.00044 0.00005 -0.00821 -0.00816 -0.02222 D53 3.09087 -0.00256 0.00002 -0.00084 -0.00083 3.09005 D54 -0.10162 -0.00241 0.00003 0.00254 0.00255 -0.09907 D55 0.00939 0.00087 -0.00005 0.00122 0.00115 0.01054 D56 3.10008 0.00103 -0.00005 0.00460 0.00453 3.10461 D57 0.01250 -0.00029 -0.00004 0.01164 0.01160 0.02410 D58 3.07458 0.00011 -0.00005 0.01367 0.01364 3.08822 D59 -3.03354 0.00127 -0.00009 0.00751 0.00740 -3.02614 D60 0.02854 0.00166 -0.00011 0.00954 0.00943 0.03797 D61 3.12770 -0.00065 0.00002 -0.00611 -0.00610 3.12160 D62 -0.00615 0.00084 0.00000 -0.01059 -0.01059 -0.01674 D63 0.08197 -0.00105 0.00005 -0.00963 -0.00958 0.07239 D64 -3.05187 0.00044 0.00003 -0.01411 -0.01407 -3.06595 D65 0.54652 -0.00351 0.00010 0.01016 0.01026 0.55678 D66 -2.62189 -0.00150 0.00003 0.00130 0.00133 -2.62056 D67 -2.70146 -0.00328 0.00007 0.01368 0.01375 -2.68770 D68 0.41332 -0.00127 0.00000 0.00482 0.00482 0.41814 D69 -1.59979 -0.00091 0.00002 0.00299 0.00302 -1.59677 D70 0.47525 -0.00087 0.00005 0.00191 0.00197 0.47722 D71 2.57899 -0.00061 0.00007 0.00181 0.00188 2.58088 D72 1.43324 -0.00172 -0.00002 0.00593 0.00591 1.43915 D73 -2.77491 -0.00168 0.00001 0.00485 0.00486 -2.77005 D74 -0.67117 -0.00142 0.00002 0.00475 0.00477 -0.66640 D75 -0.08818 0.00110 -0.00002 -0.00311 -0.00314 -0.09132 D76 3.08722 0.00154 -0.00002 -0.00352 -0.00354 3.08367 D77 3.04515 -0.00050 -0.00000 0.00164 0.00164 3.04679 D78 -0.06264 -0.00006 -0.00001 0.00124 0.00124 -0.06141 D79 -0.00203 -0.00106 0.00003 0.00578 0.00580 0.00378 D80 -3.09082 -0.00127 0.00002 0.00251 0.00251 -3.08831 D81 -3.13728 0.00015 0.00001 0.00211 0.00213 -3.13516 D82 0.05711 -0.00005 0.00001 -0.00117 -0.00117 0.05594 D83 3.12994 -0.00007 0.00000 -0.00036 -0.00036 3.12957 D84 0.04013 0.00017 -0.00000 -0.00058 -0.00058 0.03955 D85 0.01797 0.00024 0.00001 -0.00100 -0.00099 0.01697 D86 -3.07184 0.00049 0.00000 -0.00121 -0.00121 -3.07305 D87 -3.13810 -0.00042 0.00001 -0.00129 -0.00127 -3.13938 D88 0.00090 -0.00018 0.00001 -0.00051 -0.00051 0.00040 D89 0.05838 -0.00012 0.00001 -0.00141 -0.00140 0.05698 D90 -3.08580 0.00013 0.00000 -0.00063 -0.00063 -3.08643 D91 -3.12724 0.00031 -0.00001 0.00123 0.00122 -3.12602 D92 -0.00414 0.00003 0.00000 0.00003 0.00003 -0.00411 D93 0.01685 0.00008 -0.00000 0.00049 0.00048 0.01733 D94 3.13995 -0.00020 0.00000 -0.00071 -0.00071 3.13924 D95 -0.01636 0.00008 -0.00001 0.00076 0.00076 -0.01560 D96 3.12266 0.00031 -0.00001 0.00151 0.00150 3.12416 D97 -3.09261 -0.00013 -0.00000 -0.00418 -0.00417 -3.09677 D98 -0.01368 0.00009 -0.00000 0.00016 0.00016 -0.01351 D99 -0.64571 0.00391 0.00011 0.00450 0.00461 -0.64109 D100 1.37686 0.00017 0.00003 0.00496 0.00498 1.38184 D101 -2.79425 0.00080 -0.00002 0.00980 0.00977 -2.78448 D102 -2.74914 0.00494 0.00009 0.00207 0.00217 -2.74698 D103 -0.72658 0.00121 0.00001 0.00253 0.00253 -0.72405 D104 1.38549 0.00183 -0.00004 0.00737 0.00733 1.39282 D105 1.38892 0.00309 0.00012 0.00140 0.00152 1.39043 D106 -2.87171 -0.00064 0.00003 0.00185 0.00188 -2.86982 D107 -0.75963 -0.00002 -0.00002 0.00670 0.00668 -0.75296 D108 -1.57041 0.00052 -0.00009 0.01261 0.01251 -1.55790 D109 0.61203 0.00323 -0.00004 0.01154 0.01150 0.62353 D110 2.78202 0.00229 -0.00008 0.01297 0.01290 2.79492 D111 1.79274 0.00808 -0.00026 0.02014 0.01975 1.81249 D112 -0.40469 -0.01014 0.00034 -0.02867 -0.02815 -0.43284 D113 -2.45515 0.00039 -0.00001 -0.00001 -0.00007 -2.45523 D114 1.35807 -0.00125 0.00003 -0.00731 -0.00731 1.35076 D115 -2.83683 -0.00008 -0.00006 -0.00071 -0.00081 -2.83763 D116 -0.80937 -0.00398 0.00013 -0.02505 -0.02490 -0.83427 D117 -1.79549 -0.00108 0.00006 -0.00819 -0.00816 -1.80365 D118 0.29280 0.00009 -0.00002 -0.00160 -0.00165 0.29114 D119 2.32026 -0.00382 0.00016 -0.02593 -0.02575 2.29451 D120 -0.90957 -0.00004 0.00004 -0.00107 -0.00102 -0.91059 D121 1.09764 -0.00076 0.00008 -0.00869 -0.00858 1.08907 D122 -3.00951 -0.00036 0.00009 -0.00326 -0.00315 -3.01265 D123 1.16087 0.00101 -0.00009 0.00241 0.00231 1.16318 D124 -3.11510 0.00029 -0.00005 -0.00520 -0.00524 -3.12035 D125 -0.93907 0.00069 -0.00004 0.00023 0.00019 -0.93888 D126 -3.08955 -0.00384 0.00011 -0.01947 -0.01937 -3.10893 D127 -1.08234 -0.00456 0.00014 -0.02709 -0.02693 -1.10927 D128 1.09369 -0.00416 0.00016 -0.02166 -0.02149 1.07220 D129 -2.27346 0.00119 -0.00001 0.00473 0.00472 -2.26874 D130 -0.26210 -0.00041 0.00004 -0.00064 -0.00062 -0.26273 D131 1.89538 -0.00007 0.00001 0.00167 0.00166 1.89704 D132 0.87965 0.00114 -0.00004 0.00548 0.00544 0.88509 D133 2.89101 -0.00046 0.00001 0.00010 0.00009 2.89110 D134 -1.23469 -0.00012 -0.00002 0.00242 0.00238 -1.23231 D135 -2.15074 0.00262 -0.00006 -0.00747 -0.00754 -2.15828 D136 -0.06919 0.00212 -0.00006 -0.00845 -0.00852 -0.07771 D137 2.03412 0.00180 -0.00006 -0.00883 -0.00889 2.02523 D138 1.01819 0.00064 0.00001 0.00147 0.00147 1.01966 D139 3.09973 0.00014 0.00001 0.00049 0.00049 3.10023 D140 -1.08014 -0.00018 0.00001 0.00011 0.00012 -1.08002 D141 3.03884 -0.00057 0.00003 -0.00243 -0.00233 3.03651 D142 -1.23692 -0.00841 0.00030 -0.02376 -0.02334 -1.26026 D143 1.03537 0.00918 -0.00034 0.02694 0.02642 1.06178 D144 -2.79296 0.00040 -0.00001 -0.00099 -0.00097 -2.79393 D145 -0.68949 -0.00143 0.00004 -0.00667 -0.00664 -0.69613 D146 1.42042 -0.00094 0.00004 -0.00512 -0.00510 1.41532 D147 -1.18080 0.00154 -0.00005 0.00702 0.00698 -1.17382 D148 0.93305 0.00157 -0.00005 0.00761 0.00757 0.94062 D149 3.03690 -0.00064 0.00001 0.00070 0.00069 3.03759 Item Value Threshold Converged? Maximum Force 0.038211 0.000450 NO RMS Force 0.006736 0.000300 NO Maximum Displacement 0.380230 0.001800 NO RMS Displacement 0.056138 0.001200 NO Predicted change in Energy=-1.077111D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:10:14 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.438708 14.649624 -0.385777 2 8 0 21.852353 14.406958 0.039230 3 8 0 19.319121 14.201340 0.568054 4 8 0 20.075364 16.226487 -0.624385 5 6 0 20.700547 17.088459 -1.585626 6 1 0 20.416632 16.803276 -2.603853 7 1 0 21.788175 17.011206 -1.478313 8 6 0 20.260629 18.519757 -1.236528 9 1 0 20.480855 19.215045 -2.050421 10 8 0 18.826678 18.576463 -1.028051 11 6 0 18.548458 18.790849 0.326755 12 1 0 18.175553 19.801866 0.516550 13 7 0 17.388637 17.902306 0.643108 14 6 0 17.381006 16.576646 0.922559 15 1 0 18.264987 15.950077 0.912296 16 7 0 16.142987 16.116449 1.100914 17 6 0 15.298493 17.201693 0.895170 18 6 0 13.884372 17.366488 0.916170 19 8 0 12.981027 16.522448 1.050695 20 7 0 13.515370 18.713439 0.711093 21 1 0 12.512491 18.865113 0.709052 22 6 0 14.377583 19.756720 0.468942 23 7 0 13.862815 20.994895 0.295845 24 1 0 14.508157 21.747112 0.105327 25 1 0 12.879154 21.206876 0.329269 26 7 0 15.678975 19.590144 0.402726 27 6 0 16.079635 18.327597 0.609954 28 6 0 20.888916 19.002748 0.088372 29 1 0 21.872733 18.564015 0.270121 30 6 0 19.838010 18.547929 1.107557 31 1 0 20.005151 17.480992 1.263314 32 1 0 19.884834 19.074677 2.062490 33 8 0 20.969326 20.414516 0.107513 34 78 0 15.804670 14.016956 1.463198 35 7 0 17.644396 13.896043 2.448507 36 7 0 13.910500 14.055326 0.557395 37 7 0 15.515194 11.950405 1.811058 38 1 0 15.356207 11.447592 0.932100 39 1 0 16.312243 11.483144 2.254352 40 1 0 14.710910 11.767103 2.418819 41 1 0 13.205221 13.625287 1.157835 42 1 0 13.584158 15.034838 0.446096 43 1 0 13.878874 13.575224 -0.344339 44 1 0 17.598327 14.280524 3.395279 45 1 0 17.982194 12.938436 2.544280 46 1 0 18.387912 14.356124 1.875922 47 15 0 22.334474 21.096502 -0.505732 48 8 0 22.051413 21.671806 -1.881432 49 8 0 23.474216 20.097579 -0.415992 50 8 0 22.435389 22.249548 0.620093 51 6 0 23.586158 23.098799 0.626232 52 1 0 23.638389 23.535449 1.625909 53 1 0 24.481269 22.510345 0.406737 54 1 0 23.461306 23.887906 -0.122427 55 8 0 20.162858 14.097528 -1.885381 56 6 0 20.697702 12.828684 -2.276942 57 1 0 21.788835 12.887516 -2.319106 58 1 0 20.397724 12.047082 -1.571823 59 1 0 20.295625 12.626561 -3.271502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1268676 0.0515728 0.0394888 Leave Link 202 at Mon Dec 8 19:10:14 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4593.6497624089 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:10:14 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= 19306 NPrTT= 120500 LenC2= 14794 LenP2D= 48879. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.08D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 563 563 563 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:10:14 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:10:14 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.041750 -0.032816 -0.029708 Rot= 0.999999 -0.000849 -0.000371 -0.000540 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.33179655659 Leave Link 401 at Mon Dec 8 19:10:16 2025, MaxMem= 4026531840 cpu: 33.9 elap: 1.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.41564127731 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.41564127731 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-03 BMatP= 8.92D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.674 Goal= None Shift= 0.000 GapD= 1.674 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.85D-04 MaxDP=4.10D-02 OVMax= 1.69D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.84D-04 CP: 9.99D-01 E= -2465.42183976389 Delta-E= -0.006198486584 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.42183976389 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 8.92D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.35D-02 Coeff-Com: 0.285D+00 0.715D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.272D+00 0.728D+00 Gap= -0.027 Goal= None Shift= 0.000 RMSDP=3.25D-03 MaxDP=4.25D-01 DE=-6.20D-03 OVMax= 9.88D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-03 CP: 9.98D-01 -7.60D-01 E= -2464.21586023405 Delta-E= 1.205979529841 Rises=F Damp=F DIIS: error= 4.85D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.42183976389 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 4.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-01 BMatP= 3.45D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.957D+00 0.425D-01 Coeff: 0.000D+00 0.957D+00 0.425D-01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=1.90D-01 DE= 1.21D+00 OVMax= 5.87D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.21D-04 CP: 1.00D+00 -1.73D+00 5.01D-01 E= -2465.02696925221 Delta-E= -0.811109018165 Rises=F Damp=F DIIS: error= 4.31D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2465.42183976389 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 4.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-01 BMatP= 3.45D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.924D+00 0.000D+00 0.763D-01 Coeff: 0.000D+00 0.924D+00 0.000D+00 0.763D-01 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=1.84D-01 DE=-8.11D-01 OVMax= 5.14D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 -1.31D-01 5.40D-02 4.78D-01 E= -2465.41496755720 Delta-E= -0.387998304991 Rises=F Damp=F DIIS: error= 6.53D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -2465.42183976389 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 6.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-03 BMatP= 3.45D-03 IDIUse=3 WtCom= 1.10D-01 WtEn= 8.90D-01 Coeff-Com: -0.234D-01 0.583D+00 0.144D-01-0.407D-01 0.467D+00 Coeff-En: 0.000D+00 0.634D+00 0.000D+00 0.000D+00 0.366D+00 Coeff: -0.258D-02 0.628D+00 0.159D-02-0.448D-02 0.377D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.77D-04 MaxDP=3.60D-02 DE=-3.88D-01 OVMax= 1.58D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 1.00D+00 5.57D-01 5.54D-03 2.14D-01 5.46D-01 E= -2465.42612140036 Delta-E= -0.011153843154 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.42612140036 IErMin= 6 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.101D-01 0.152D+00 0.561D-02-0.399D-02 0.851D-01 0.771D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D-01 0.152D+00 0.560D-02-0.398D-02 0.850D-01 0.771D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=4.40D-03 DE=-1.12D-02 OVMax= 1.75D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 4.84D-01 8.23D-03 2.52D-01 5.50D-01 CP: 1.13D+00 E= -2465.42614827163 Delta-E= -0.000026871270 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.42614827163 IErMin= 7 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.281D-02 0.280D-01 0.520D-03-0.146D-02 0.230D-01 0.438D+00 Coeff-Com: 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.316D+00 Coeff-En: 0.684D+00 Coeff: -0.281D-02 0.280D-01 0.519D-03-0.146D-02 0.229D-01 0.438D+00 Coeff: 0.515D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=2.85D-03 DE=-2.69D-05 OVMax= 1.04D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 7.38D-06 CP: 1.00D+00 4.39D-01 1.00D-02 2.72D-01 5.69D-01 CP: 1.20D+00 9.75D-01 E= -2465.42610789477 Delta-E= 0.000040376860 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.42614827163 IErMin= 7 ErrMin= 1.15D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 EnCoef did 7 forward-backward iterations Coeff-Com: -0.268D-02 0.422D-01 0.273D-03-0.346D-02 0.254D-01 0.296D+00 Coeff-Com: 0.306D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.338D+00 Coeff-En: 0.581D+00 0.808D-01 Coeff: -0.268D-02 0.422D-01 0.273D-03-0.346D-02 0.253D-01 0.296D+00 Coeff: 0.307D+00 0.336D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=2.65D-03 DE= 4.04D-05 OVMax= 1.08D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 4.86D-01 8.02D-03 2.51D-01 5.49D-01 CP: 1.18D+00 8.13D-01 7.24D-01 E= -2465.42615975566 Delta-E= -0.000051860893 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.42615975566 IErMin= 9 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03 0.160D-01 0.156D-03-0.849D-03-0.142D-02 0.789D-01 Coeff-Com: 0.229D-01 0.916D-01 0.794D+00 Coeff: -0.955D-03 0.160D-01 0.156D-03-0.849D-03-0.142D-02 0.789D-01 Coeff: 0.229D-01 0.916D-01 0.794D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=2.02D-03 DE=-5.19D-05 OVMax= 8.83D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 5.24D-01 6.53D-03 2.35D-01 5.29D-01 CP: 1.20D+00 6.78D-01 7.31D-01 1.32D+00 E= -2465.42615678844 Delta-E= 0.000002967226 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.42615975566 IErMin= 9 ErrMin= 7.61D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03 0.632D-03 0.364D-04 0.102D-03-0.454D-02 0.422D-01 Coeff-Com: 0.430D-01 0.933D-01 0.461D+00 0.364D+00 Coeff: -0.215D-03 0.632D-03 0.364D-04 0.102D-03-0.454D-02 0.422D-01 Coeff: 0.430D-01 0.933D-01 0.461D+00 0.364D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=8.12D-04 DE= 2.97D-06 OVMax= 3.30D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 1.00D+00 5.10D-01 7.04D-03 2.41D-01 5.35D-01 CP: 1.22D+00 7.51D-01 7.85D-01 1.31D+00 6.61D-01 E= -2465.42616235289 Delta-E= -0.000005564457 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.42616235289 IErMin=11 ErrMin= 4.50D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.233D-02 0.122D-05 0.756D-04-0.112D-02 0.790D-02 Coeff-Com: 0.314D-01 0.765D-01 0.124D+00 0.125D+00 0.639D+00 Coeff: 0.434D-04-0.233D-02 0.122D-05 0.756D-04-0.112D-02 0.790D-02 Coeff: 0.314D-01 0.765D-01 0.124D+00 0.125D+00 0.639D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=3.87D-04 DE=-5.56D-06 OVMax= 1.49D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 5.03D-01 7.27D-03 2.44D-01 5.37D-01 CP: 1.23D+00 7.84D-01 8.34D-01 1.31D+00 6.87D-01 CP: 1.30D+00 E= -2465.42616312240 Delta-E= -0.000000769503 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.42616312240 IErMin=12 ErrMin= 9.21D-06 ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-04-0.108D-02 0.679D-05-0.395D-04 0.906D-03-0.436D-02 Coeff-Com: 0.120D-01 0.308D-01-0.276D-01-0.891D-02 0.330D+00 0.668D+00 Coeff: 0.484D-04-0.108D-02 0.679D-05-0.395D-04 0.906D-03-0.436D-02 Coeff: 0.120D-01 0.308D-01-0.276D-01-0.891D-02 0.330D+00 0.668D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.39D-05 DE=-7.70D-07 OVMax= 3.28D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 5.02D-01 7.31D-03 2.45D-01 5.36D-01 CP: 1.24D+00 7.95D-01 8.64D-01 1.36D+00 7.32D-01 CP: 1.61D+00 1.10D+00 E= -2465.42616314633 Delta-E= -0.000000023932 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.42616314633 IErMin=13 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.187D-03 0.103D-04-0.546D-04 0.946D-03-0.493D-02 Coeff-Com: 0.237D-02 0.644D-02-0.406D-01-0.229D-01 0.962D-01 0.430D+00 Coeff-Com: 0.533D+00 Coeff: 0.215D-04-0.187D-03 0.103D-04-0.546D-04 0.946D-03-0.493D-02 Coeff: 0.237D-02 0.644D-02-0.406D-01-0.229D-01 0.962D-01 0.430D+00 Coeff: 0.533D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=1.70D-05 DE=-2.39D-08 OVMax= 7.33D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 5.02D-01 7.30D-03 2.45D-01 5.36D-01 CP: 1.24D+00 7.97D-01 8.75D-01 1.39D+00 7.61D-01 CP: 1.72D+00 1.27D+00 1.03D+00 E= -2465.42616314703 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.42616314703 IErMin=13 ErrMin= 6.24D-07 ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-05 0.247D-03 0.578D-05-0.276D-04 0.376D-03-0.145D-02 Coeff-Com: -0.132D-02-0.479D-02-0.164D-01-0.874D-02-0.486D-01 0.430D-01 Coeff-Com: 0.211D+00 0.826D+00 Coeff: -0.300D-05 0.247D-03 0.578D-05-0.276D-04 0.376D-03-0.145D-02 Coeff: -0.132D-02-0.479D-02-0.164D-01-0.874D-02-0.486D-01 0.430D-01 Coeff: 0.211D+00 0.826D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.68D-05 DE=-7.03D-10 OVMax= 5.49D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 5.02D-01 7.29D-03 2.45D-01 5.36D-01 CP: 1.24D+00 8.00D-01 8.84D-01 1.41D+00 7.81D-01 CP: 1.82D+00 1.39D+00 1.22D+00 1.01D+00 E= -2465.42616314724 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.42616314724 IErMin=13 ErrMin= 6.24D-07 ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-05 0.145D-03 0.191D-05-0.108D-04 0.123D-03-0.257D-03 Coeff-Com: -0.642D-03-0.258D-02-0.451D-02-0.219D-02-0.365D-01-0.217D-01 Coeff-Com: 0.353D-01 0.489D+00 0.543D+00 Coeff: -0.366D-05 0.145D-03 0.191D-05-0.108D-04 0.123D-03-0.257D-03 Coeff: -0.642D-03-0.258D-02-0.451D-02-0.219D-02-0.365D-01-0.217D-01 Coeff: 0.353D-01 0.489D+00 0.543D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=5.86D-06 DE=-2.11D-10 OVMax= 1.96D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.00D+00 5.02D-01 7.30D-03 2.45D-01 5.36D-01 CP: 1.24D+00 8.00D-01 8.87D-01 1.41D+00 7.84D-01 CP: 1.84D+00 1.42D+00 1.25D+00 1.12D+00 7.04D-01 E= -2465.42616314727 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2465.42616314727 IErMin=16 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 9.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.342D-04 0.240D-06-0.144D-05 0.127D-04 0.760D-04 Coeff-Com: -0.483D-04-0.490D-03-0.288D-03 0.722D-04-0.130D-01-0.214D-01 Coeff-Com: -0.322D-01 0.139D+00 0.365D+00 0.564D+00 Coeff: -0.121D-05 0.342D-04 0.240D-06-0.144D-05 0.127D-04 0.760D-04 Coeff: -0.483D-04-0.490D-03-0.288D-03 0.722D-04-0.130D-01-0.214D-01 Coeff: -0.322D-01 0.139D+00 0.365D+00 0.564D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=3.66D-06 DE=-2.27D-11 OVMax= 1.30D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.27D-09 CP: 1.00D+00 5.02D-01 7.30D-03 2.45D-01 5.36D-01 CP: 1.24D+00 8.01D-01 8.88D-01 1.41D+00 7.86D-01 CP: 1.85D+00 1.43D+00 1.28D+00 1.16D+00 8.52D-01 CP: 7.29D-01 E= -2465.42616314745 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2465.42616314745 IErMin=17 ErrMin= 7.36D-08 ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-06 0.240D-05-0.119D-06 0.561D-06-0.100D-04 0.823D-04 Coeff-Com: 0.454D-04 0.283D-04 0.514D-03 0.598D-03-0.301D-02-0.989D-02 Coeff-Com: -0.269D-01 0.177D-01 0.147D+00 0.314D+00 0.559D+00 Coeff: -0.380D-06 0.240D-05-0.119D-06 0.561D-06-0.100D-04 0.823D-04 Coeff: 0.454D-04 0.283D-04 0.514D-03 0.598D-03-0.301D-02-0.989D-02 Coeff: -0.269D-01 0.177D-01 0.147D+00 0.314D+00 0.559D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=3.88D-07 DE=-1.79D-10 OVMax= 1.46D-06 SCF Done: E(RB3LYP) = -2465.42616315 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0385 KE= 2.373970717575D+03 PE=-1.495867541685D+04 EE= 5.525628773723D+03 Leave Link 502 at Mon Dec 8 19:11:00 2025, MaxMem= 4026531840 cpu: 1056.4 elap: 44.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:11:00 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= 19306 NPrTT= 120500 LenC2= 14794 LenP2D= 48879. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:11:00 2025, MaxMem= 4026531840 cpu: 8.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:11:00 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:11:09 2025, MaxMem= 4026531840 cpu: 201.9 elap: 8.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.40510343D+01-7.45494358D+00 4.08527310D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.020842907 0.004882723 0.017415953 2 8 -0.004537803 0.000093427 -0.004470758 3 8 -0.008544820 0.001173092 -0.002325523 4 8 -0.006560312 -0.002415787 -0.004161666 5 6 -0.000289062 0.000336902 0.005247573 6 1 -0.002644400 -0.001325150 0.000855014 7 1 0.000513219 0.001306703 -0.003469491 8 6 0.006429328 -0.005397049 -0.001439589 9 1 0.004299727 -0.000519616 0.000817695 10 8 0.000019623 0.003663950 -0.002436367 11 6 0.002013722 -0.001257375 -0.003475597 12 1 -0.002169235 -0.000109986 -0.003336277 13 7 -0.000619877 0.004988791 0.007413784 14 6 -0.000758511 0.002006010 -0.003012071 15 1 0.003477970 0.000800184 -0.003714408 16 7 0.001351815 -0.019873943 -0.000750390 17 6 -0.007966662 0.005564634 0.000095970 18 6 0.000453191 0.000974557 -0.001324063 19 8 -0.000359417 0.000793368 0.000113177 20 7 -0.003322942 -0.001798853 0.000395514 21 1 -0.000239759 -0.000620018 0.000164135 22 6 0.003872260 0.002209995 -0.000621667 23 7 -0.002391540 0.000682536 0.000110805 24 1 0.001443479 -0.000279522 -0.000297886 25 1 -0.000647472 -0.001151319 0.000144637 26 7 0.000305653 0.001013502 -0.000165290 27 6 0.006131134 -0.005662042 0.005122565 28 6 -0.002106272 0.007725754 -0.000058807 29 1 0.000742069 0.000303764 -0.000766878 30 6 0.000043502 -0.006484113 0.002610544 31 1 -0.002391394 -0.000050376 0.002587302 32 1 0.000125096 0.003135121 -0.001551256 33 8 -0.016398166 -0.007850628 0.012325456 34 78 0.003359403 0.015156754 0.004234349 35 7 -0.013102542 0.000437306 0.012287566 36 7 0.000688106 -0.003945205 -0.004981337 37 7 -0.000605935 -0.004956741 -0.000572443 38 1 0.000411807 0.000627523 0.000633576 39 1 0.000111183 0.002068268 -0.000780324 40 1 0.000631476 0.000751950 -0.000567419 41 1 -0.000289988 0.000235545 0.000039185 42 1 -0.002270787 0.001023911 0.003766833 43 1 0.001171166 0.001667778 -0.000727255 44 1 -0.000119880 0.002340961 -0.001786097 45 1 0.002368279 0.000293397 -0.002105314 46 1 0.011408935 -0.005710880 -0.009495632 47 15 0.027767903 -0.010481371 -0.047846509 48 8 -0.005288090 0.000579422 0.013308939 49 8 -0.007762258 0.004631706 0.009737843 50 8 0.001086635 0.014750800 0.018486353 51 6 -0.010356839 -0.007577461 -0.004206512 52 1 0.002878508 0.001459215 0.000741617 53 1 0.002750881 0.001320285 0.001231886 54 1 0.002515291 0.001781324 -0.000708465 55 8 -0.009175971 -0.005764711 -0.010770663 56 6 0.001436504 0.010195079 0.002863657 57 1 0.000821504 -0.002352582 0.000623723 58 1 -0.000220494 -0.002843579 -0.001031740 59 1 -0.000331846 -0.002547931 -0.000417955 ------------------------------------------------------------------- Cartesian Forces: Max 0.047846509 RMS 0.006795250 Leave Link 716 at Mon Dec 8 19:11:09 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019146078 RMS 0.003784727 Search for a local minimum. Step number 7 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37847D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -9.81D-03 DEPred=-1.08D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.1213D-01 5.0062D-01 Trust test= 9.10D-01 RLast= 1.67D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00232 0.00233 Eigenvalues --- 0.00244 0.00256 0.00368 0.00546 0.00646 Eigenvalues --- 0.00675 0.00835 0.00993 0.01069 0.01107 Eigenvalues --- 0.01328 0.01406 0.01643 0.01770 0.01848 Eigenvalues --- 0.01942 0.02129 0.02223 0.02271 0.02345 Eigenvalues --- 0.02446 0.02764 0.02765 0.03005 0.03224 Eigenvalues --- 0.03377 0.03421 0.03588 0.03603 0.03820 Eigenvalues --- 0.03921 0.03977 0.04087 0.04151 0.04222 Eigenvalues --- 0.04309 0.04843 0.04988 0.05597 0.05632 Eigenvalues --- 0.05899 0.06205 0.06488 0.06696 0.07247 Eigenvalues --- 0.07553 0.08056 0.09250 0.09411 0.09987 Eigenvalues --- 0.10110 0.10437 0.10457 0.11031 0.11462 Eigenvalues --- 0.11736 0.12311 0.13472 0.13636 0.14766 Eigenvalues --- 0.15397 0.15744 0.15885 0.15951 0.15979 Eigenvalues --- 0.15983 0.15988 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16114 0.16307 0.16459 0.16724 0.16783 Eigenvalues --- 0.17111 0.17870 0.18480 0.20127 0.20981 Eigenvalues --- 0.21382 0.22239 0.23154 0.23566 0.23794 Eigenvalues --- 0.24275 0.24920 0.24954 0.24980 0.24985 Eigenvalues --- 0.24994 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25032 0.26174 0.27930 0.28273 0.28597 Eigenvalues --- 0.31021 0.32942 0.33290 0.33809 0.34184 Eigenvalues --- 0.34192 0.34200 0.34286 0.34313 0.34364 Eigenvalues --- 0.34394 0.34408 0.34590 0.34608 0.34722 Eigenvalues --- 0.34855 0.35041 0.35885 0.36077 0.36214 Eigenvalues --- 0.37599 0.38031 0.38706 0.41412 0.42193 Eigenvalues --- 0.42523 0.42927 0.43243 0.43308 0.43473 Eigenvalues --- 0.43501 0.43653 0.43689 0.43763 0.43785 Eigenvalues --- 0.43976 0.44297 0.44466 0.46367 0.48813 Eigenvalues --- 0.49003 0.50053 0.51296 0.52521 0.54760 Eigenvalues --- 0.56299 0.58639 0.61447 0.62933 0.63753 Eigenvalues --- 0.65993 0.66420 0.67814 0.82054 0.94668 Eigenvalues --- 4.65961 RFO step: Lambda=-1.63700359D-02 EMin= 2.25029697D-03 Quartic linear search produced a step of 1.67469. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.11558712 RMS(Int)= 0.00345594 Iteration 2 RMS(Cart)= 0.01058991 RMS(Int)= 0.00035674 Iteration 3 RMS(Cart)= 0.00004929 RMS(Int)= 0.00035651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035651 ITry= 1 IFail=0 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82696 -0.00557 -0.02341 0.00034 -0.02308 2.80389 R2 2.90565 0.00444 0.01201 -0.00203 0.00998 2.91563 R3 3.09099 -0.00239 0.00613 -0.00823 -0.00209 3.08890 R4 3.06446 0.01048 0.02952 0.00753 0.03705 3.10150 R5 2.71084 0.00096 -0.00085 -0.00460 -0.00545 2.70539 R6 2.06899 0.00024 0.00032 0.00048 0.00080 2.06979 R7 2.07045 0.00008 -0.00009 -0.00005 -0.00014 2.07031 R8 2.90552 -0.00325 -0.00818 0.00884 0.00067 2.90618 R9 2.06521 -0.00007 -0.00087 0.00035 -0.00052 2.06469 R10 2.74036 0.00090 0.00411 0.00760 0.01160 2.75196 R11 2.91740 0.00254 0.00231 0.00983 0.01219 2.92959 R12 2.64485 0.00034 -0.00097 0.01130 0.01021 2.65506 R13 2.06771 0.00006 0.00005 0.00008 0.00013 2.06784 R14 2.82498 -0.00251 -0.00039 0.00523 0.00484 2.82982 R15 2.88553 -0.00290 0.00057 0.00115 0.00172 2.88726 R16 2.56023 -0.00191 0.01221 -0.00526 0.00690 2.56714 R17 2.60169 -0.00416 -0.01254 -0.00567 -0.01821 2.58348 R18 2.04765 0.00241 0.00804 0.00190 0.00994 2.05759 R19 2.51857 0.00077 -0.00687 0.01859 0.01169 2.53026 R20 2.62750 0.00893 0.02208 0.00871 0.03082 2.65833 R21 4.07655 -0.01033 -0.07362 -0.04211 -0.11572 3.96082 R22 2.69068 0.00037 -0.01128 0.01040 -0.00087 2.68980 R23 2.64507 0.00277 -0.01175 0.00982 -0.00188 2.64319 R24 2.35006 -0.00027 0.00653 -0.00302 0.00350 2.35356 R25 2.66746 -0.00124 -0.00166 -0.00395 -0.00561 2.66185 R26 1.91672 0.00014 -0.00221 0.00184 -0.00037 1.91635 R27 2.59828 0.00280 0.00453 0.00297 0.00749 2.60577 R28 2.55499 -0.00007 0.01104 -0.00568 0.00536 2.56036 R29 2.48250 0.00088 -0.01951 0.01201 -0.00750 2.47499 R30 1.90721 0.00077 -0.00229 0.00374 0.00145 1.90866 R31 1.90257 0.00039 -0.00359 0.00340 -0.00019 1.90239 R32 2.53357 0.00160 0.01323 -0.00257 0.01066 2.54423 R33 2.06440 0.00042 0.00142 0.00113 0.00254 2.06695 R34 2.89690 -0.00099 0.00220 0.00009 0.00246 2.89935 R35 2.67242 -0.00151 -0.02315 0.00700 -0.01615 2.65627 R36 2.06193 0.00005 -0.00288 0.00134 -0.00154 2.06039 R37 2.06279 0.00016 0.00051 0.00019 0.00070 2.06350 R38 3.10790 0.01742 0.03399 0.03159 0.06558 3.17348 R39 3.95041 0.00012 -0.02839 0.00602 -0.02239 3.92802 R40 3.96835 0.00144 0.00764 -0.00111 0.00654 3.97489 R41 3.99776 0.00119 0.00859 -0.00969 -0.00110 3.99666 R42 1.93300 -0.00077 -0.00065 -0.00107 -0.00172 1.93128 R43 1.92742 0.00031 -0.00349 0.00318 -0.00032 1.92710 R44 1.97505 0.01080 0.02795 0.01666 0.04460 2.01966 R45 1.92982 0.00012 -0.00076 0.00072 -0.00004 1.92977 R46 1.96234 0.00128 0.00414 0.00193 0.00607 1.96841 R47 1.93143 -0.00018 -0.00160 0.00053 -0.00106 1.93037 R48 1.93701 -0.00091 -0.00274 -0.00151 -0.00425 1.93276 R49 1.93651 -0.00120 -0.00209 -0.00287 -0.00496 1.93155 R50 1.93625 -0.00097 -0.00308 -0.00156 -0.00464 1.93161 R51 2.86818 -0.01086 -0.02308 -0.01191 -0.03499 2.83319 R52 2.86897 -0.00830 -0.01763 -0.00846 -0.02609 2.84288 R53 3.05130 0.01915 0.04097 0.02283 0.06380 3.11510 R54 2.70273 -0.00358 -0.02337 0.00072 -0.02265 2.68007 R55 2.06383 0.00140 0.00381 0.00318 0.00699 2.07081 R56 2.06636 0.00130 0.00306 0.00334 0.00640 2.07276 R57 2.06903 0.00148 0.00271 0.00442 0.00713 2.07616 R58 2.70524 -0.00209 -0.01776 0.00487 -0.01289 2.69235 R59 2.06647 0.00067 0.00116 0.00191 0.00307 2.06954 R60 2.06844 0.00143 0.00310 0.00404 0.00714 2.07557 R61 2.06289 0.00098 -0.00208 0.00558 0.00350 2.06639 A1 2.05391 0.00706 0.02711 0.00958 0.03650 2.09041 A2 1.99077 0.00410 0.02028 0.01350 0.03351 2.02428 A3 1.94791 -0.00009 0.00731 -0.00116 0.00591 1.95382 A4 1.78218 -0.00554 -0.02222 0.00078 -0.02230 1.75988 A5 1.92894 -0.00679 -0.03272 -0.02676 -0.06001 1.86893 A6 1.72696 -0.00040 -0.00742 0.00299 -0.00490 1.72205 A7 2.18979 0.01273 0.01943 -0.04547 -0.02604 2.16375 A8 1.93227 0.00081 -0.01149 -0.03761 -0.04881 1.88346 A9 1.90142 0.00780 0.02785 -0.00318 0.02387 1.92528 A10 1.85722 -0.01275 -0.01948 0.06765 0.04771 1.90493 A11 1.90725 -0.00137 -0.00100 0.00126 0.00038 1.90764 A12 1.95999 0.00214 -0.00355 -0.01921 -0.02255 1.93743 A13 1.90438 0.00351 0.00900 -0.00730 0.00076 1.90514 A14 1.94497 0.00227 0.00190 -0.02458 -0.02248 1.92249 A15 1.93047 -0.01176 -0.02150 -0.00261 -0.02384 1.90663 A16 1.94943 0.00843 0.02415 0.05160 0.07599 2.02542 A17 1.85610 0.00418 0.00710 0.01162 0.01807 1.87417 A18 1.93700 -0.00492 -0.01530 -0.01540 -0.03042 1.90658 A19 1.84088 0.00126 0.00224 -0.02243 -0.02016 1.82073 A20 1.91954 -0.00355 -0.00727 0.00822 0.00013 1.91968 A21 1.95756 -0.00194 -0.01107 -0.01117 -0.02237 1.93519 A22 1.84214 0.00259 0.00925 0.02852 0.03830 1.88044 A23 1.87835 0.00374 0.01161 0.00138 0.01315 1.89151 A24 1.82149 0.00730 0.00108 0.00004 0.00108 1.82258 A25 1.92423 0.00122 -0.00209 0.01615 0.01388 1.93811 A26 2.04031 -0.01308 -0.00969 -0.03554 -0.04518 1.99513 A27 2.25184 -0.01494 -0.00072 0.00030 -0.00045 2.25140 A28 2.15191 0.01366 0.00267 0.00403 0.00667 2.15858 A29 1.87745 0.00120 -0.00215 -0.00519 -0.00743 1.87002 A30 2.16428 -0.00477 -0.00097 -0.01863 -0.01957 2.14471 A31 1.95056 0.00266 -0.00307 0.00937 0.00618 1.95674 A32 2.16447 0.00204 0.00467 0.00736 0.01200 2.17648 A33 1.84926 -0.00321 0.00160 -0.00943 -0.00797 1.84129 A34 2.09926 0.00191 0.01120 0.01199 0.02308 2.12235 A35 2.33122 0.00135 -0.01242 -0.00073 -0.01327 2.31795 A36 2.33419 0.00175 0.00579 0.00689 0.01263 2.34682 A37 1.89550 -0.00214 -0.00971 -0.00415 -0.01381 1.88170 A38 2.05349 0.00038 0.00394 -0.00274 0.00117 2.05466 A39 2.27114 0.00060 0.01194 -0.00405 0.00789 2.27903 A40 1.94758 0.00071 -0.00123 0.00744 0.00621 1.95379 A41 2.06402 -0.00132 -0.01069 -0.00341 -0.01410 2.04992 A42 1.98391 -0.00039 -0.00224 0.00002 -0.00222 1.98169 A43 2.19655 -0.00051 -0.00164 -0.00435 -0.00600 2.19055 A44 2.10159 0.00089 0.00389 0.00429 0.00818 2.10977 A45 2.06993 -0.00253 -0.01542 -0.00112 -0.01653 2.05340 A46 2.13398 0.00064 0.00291 -0.00035 0.00255 2.13654 A47 2.07927 0.00189 0.01251 0.00146 0.01398 2.09325 A48 2.05247 -0.00081 -0.00623 -0.00034 -0.00658 2.04590 A49 2.16585 -0.00080 -0.00345 -0.00365 -0.00711 2.15874 A50 2.06470 0.00161 0.00965 0.00392 0.01356 2.07826 A51 1.99069 -0.00029 -0.00256 0.00550 0.00292 1.99362 A52 1.85170 0.00149 0.01298 0.00949 0.02250 1.87420 A53 2.18800 -0.00055 -0.01141 -0.00461 -0.01605 2.17195 A54 2.24236 -0.00093 -0.00130 -0.00490 -0.00622 2.23614 A55 1.96453 0.00059 0.00116 -0.01092 -0.00978 1.95475 A56 1.77088 -0.00087 0.00242 0.01121 0.01332 1.78420 A57 1.92525 -0.00057 -0.00498 0.00105 -0.00377 1.92148 A58 1.96883 -0.00200 0.00260 0.00502 0.00769 1.97652 A59 1.92566 0.00062 0.00051 0.01289 0.01336 1.93902 A60 1.90304 0.00217 -0.00185 -0.02038 -0.02203 1.88101 A61 1.76378 0.00001 -0.00363 -0.00899 -0.01293 1.75084 A62 1.93684 -0.00137 -0.00252 0.00434 0.00193 1.93877 A63 1.98973 0.00025 -0.00294 -0.00678 -0.01008 1.97965 A64 1.85460 0.00046 0.01367 0.02258 0.03623 1.89083 A65 1.99220 0.00029 -0.00505 -0.01148 -0.01665 1.97555 A66 1.91815 0.00030 0.00122 0.00176 0.00307 1.92122 A67 2.04442 -0.00191 -0.03057 0.00984 -0.02073 2.02369 A68 1.56823 0.00514 0.01122 0.02192 0.03163 1.59986 A69 1.62206 -0.00199 -0.00490 0.01171 0.00616 1.62822 A70 1.55721 -0.00372 -0.01011 -0.01957 -0.03062 1.52660 A71 1.53614 0.00056 0.00402 -0.01425 -0.01047 1.52567 A72 1.95506 -0.00078 0.00393 0.00386 0.00814 1.96321 A73 1.97146 0.00061 -0.00032 -0.00116 -0.00215 1.96932 A74 1.92025 0.00260 -0.01412 0.00515 -0.00913 1.91113 A75 1.85553 0.00111 0.00640 0.00682 0.01307 1.86861 A76 1.95374 0.00037 0.02854 0.00368 0.03283 1.98657 A77 1.80198 -0.00419 -0.02492 -0.02008 -0.04639 1.75559 A78 1.94082 0.00032 0.00233 -0.00369 -0.00158 1.93924 A79 1.92510 -0.00034 -0.00899 0.00766 -0.00140 1.92370 A80 1.98219 -0.00036 -0.00104 0.00136 0.00052 1.98271 A81 1.81645 -0.00123 -0.00402 -0.01639 -0.02081 1.79565 A82 1.87503 0.00089 0.00316 0.00619 0.00942 1.88446 A83 1.91644 0.00069 0.00876 0.00334 0.01232 1.92876 A84 1.93843 0.00025 0.00085 0.00059 0.00131 1.93974 A85 1.99338 -0.00239 -0.01335 -0.00963 -0.02299 1.97039 A86 1.96027 -0.00020 -0.00113 -0.00066 -0.00177 1.95850 A87 1.84202 0.00088 0.00540 0.00317 0.00841 1.85043 A88 1.87457 0.00043 0.00191 0.00430 0.00616 1.88073 A89 1.84665 0.00125 0.00768 0.00326 0.01103 1.85768 A90 1.91808 -0.00371 -0.01730 -0.00896 -0.02700 1.89108 A91 1.90526 -0.00373 -0.02566 -0.00387 -0.03064 1.87463 A92 1.65892 -0.00110 -0.02268 0.00509 -0.01880 1.64012 A93 2.02972 0.01351 0.08652 0.01806 0.10479 2.13451 A94 1.95299 -0.00321 -0.01624 -0.00476 -0.02176 1.93123 A95 1.96246 -0.00502 -0.02690 -0.00884 -0.03677 1.92569 A96 2.06838 -0.00847 -0.04514 -0.01202 -0.05716 2.01122 A97 1.85440 0.00306 0.01762 0.00747 0.02464 1.87904 A98 1.91584 0.00255 0.01139 0.01107 0.02205 1.93789 A99 1.91057 0.00338 0.01935 0.01109 0.02990 1.94046 A100 1.93880 -0.00388 -0.02171 -0.01393 -0.03595 1.90285 A101 1.92111 -0.00220 -0.01086 -0.00750 -0.01895 1.90216 A102 1.92191 -0.00257 -0.01344 -0.00721 -0.02116 1.90076 A103 2.08420 -0.00595 -0.03015 -0.00640 -0.03655 2.04765 A104 1.91310 0.00275 0.01543 0.00979 0.02484 1.93794 A105 1.93298 0.00207 0.01355 0.00486 0.01817 1.95115 A106 1.85011 0.00210 0.01248 0.00464 0.01683 1.86694 A107 1.91422 -0.00240 -0.01420 -0.00594 -0.02046 1.89376 A108 1.92021 -0.00084 -0.00363 -0.00212 -0.00617 1.91404 A109 1.93238 -0.00347 -0.02202 -0.01069 -0.03287 1.89951 A110 3.15820 -0.00143 -0.00088 -0.00254 -0.00431 3.15389 A111 3.09335 -0.00316 -0.00609 -0.03382 -0.04109 3.05226 A112 3.12935 -0.00047 -0.00120 -0.03433 -0.03546 3.09389 A113 3.10524 0.00169 -0.01510 0.10994 0.09449 3.19974 D1 1.06462 -0.00249 -0.01161 -0.00893 -0.02051 1.04411 D2 -2.98392 0.00489 0.01881 0.01211 0.03070 -2.95322 D3 -1.00519 -0.00388 -0.02431 -0.01505 -0.03915 -1.04434 D4 0.73648 -0.00097 -0.00795 -0.01795 -0.02598 0.71050 D5 -1.58446 -0.00466 -0.02306 -0.00642 -0.02887 -1.61333 D6 2.83818 0.00349 0.01434 -0.00121 0.01260 2.85078 D7 1.21828 0.00217 -0.00123 -0.00029 -0.00152 1.21676 D8 -0.87950 -0.00161 -0.01069 0.02339 0.01335 -0.86615 D9 -2.93050 -0.00282 -0.02512 -0.00297 -0.02875 -2.95925 D10 -2.89499 0.00479 0.03783 -0.02885 0.00912 -2.88587 D11 -0.83411 0.00385 0.03398 -0.03166 0.00282 -0.83129 D12 1.21061 0.00317 0.03836 -0.02893 0.00936 1.21997 D13 -0.77821 -0.00134 0.00835 -0.04208 -0.03382 -0.81204 D14 1.28267 -0.00228 0.00450 -0.04489 -0.04012 1.24254 D15 -2.95580 -0.00295 0.00889 -0.04215 -0.03358 -2.98938 D16 1.33915 0.00076 0.01098 -0.05811 -0.04732 1.29184 D17 -2.88315 -0.00018 0.00714 -0.06092 -0.05362 -2.93677 D18 -0.83843 -0.00086 0.01152 -0.05819 -0.04707 -0.88551 D19 1.91758 0.00218 0.00814 0.01143 0.01991 1.93749 D20 -2.25119 0.00080 0.00257 -0.01266 -0.00979 -2.26098 D21 -0.19291 -0.00226 -0.01051 -0.03555 -0.04583 -0.23874 D22 0.54093 0.00710 0.01962 0.02737 0.04682 0.58775 D23 -1.56798 0.00971 0.01452 0.01992 0.03444 -1.53354 D24 2.70001 0.00791 0.01739 0.03703 0.05434 2.75435 D25 -1.64109 0.00154 0.01054 0.03264 0.04336 -1.59773 D26 2.53319 0.00415 0.00545 0.02520 0.03098 2.56417 D27 0.51799 0.00235 0.00832 0.04231 0.05088 0.56887 D28 2.63901 -0.00169 0.00833 0.03875 0.04700 2.68600 D29 0.53010 0.00092 0.00323 0.03131 0.03462 0.56471 D30 -1.48510 -0.00088 0.00611 0.04842 0.05452 -1.43058 D31 1.88522 0.00521 0.01184 0.04284 0.05469 1.93991 D32 -2.42508 0.01435 0.01309 0.05357 0.06628 -2.35880 D33 -0.23417 0.00239 0.01347 0.02874 0.04269 -0.19148 D34 1.41269 -0.00598 0.00204 -0.12634 -0.12460 1.28808 D35 -1.65269 -0.00455 0.00612 -0.10953 -0.10372 -1.75641 D36 -2.80429 -0.00371 -0.00586 -0.12633 -0.13225 -2.93653 D37 0.41352 -0.00228 -0.00179 -0.10953 -0.11137 0.30215 D38 -0.67423 -0.00472 -0.01376 -0.12764 -0.14103 -0.81526 D39 2.54358 -0.00329 -0.00968 -0.11083 -0.12015 2.42343 D40 0.56011 -0.00113 -0.01176 -0.01070 -0.02270 0.53741 D41 -1.40097 -0.00115 -0.02452 -0.03343 -0.05803 -1.45900 D42 2.70520 -0.00064 -0.02183 -0.03404 -0.05590 2.64930 D43 -1.57996 -0.00189 -0.00433 -0.00774 -0.01224 -1.59220 D44 2.74215 -0.00191 -0.01709 -0.03048 -0.04757 2.69458 D45 0.56514 -0.00140 -0.01440 -0.03109 -0.04544 0.51969 D46 2.62758 -0.00331 0.00273 0.00449 0.00701 2.63459 D47 0.66650 -0.00334 -0.01003 -0.01824 -0.02832 0.63818 D48 -1.51051 -0.00283 -0.00734 -0.01885 -0.02619 -1.53670 D49 -0.04675 -0.00057 -0.00285 -0.00916 -0.01188 -0.05863 D50 -3.09700 0.00018 -0.01025 0.01258 0.00219 -3.09482 D51 3.02804 -0.00125 -0.00626 -0.02360 -0.02960 2.99844 D52 -0.02222 -0.00050 -0.01367 -0.00186 -0.01553 -0.03775 D53 3.09005 -0.00140 -0.00138 -0.00607 -0.00748 3.08256 D54 -0.09907 -0.00118 0.00428 -0.00660 -0.00231 -0.10138 D55 0.01054 0.00054 0.00193 0.00749 0.00936 0.01990 D56 3.10461 0.00076 0.00759 0.00697 0.01453 3.11914 D57 0.02410 0.00015 0.01943 -0.00467 0.01477 0.03887 D58 3.08822 0.00077 0.02284 0.01565 0.03884 3.12705 D59 -3.02614 0.00132 0.01239 0.01868 0.03110 -2.99504 D60 0.03797 0.00195 0.01580 0.03900 0.05517 0.09314 D61 3.12160 -0.00031 -0.01022 0.00983 -0.00048 3.12112 D62 -0.01674 0.00023 -0.01774 0.00950 -0.00823 -0.02497 D63 0.07239 -0.00104 -0.01605 -0.01513 -0.03085 0.04154 D64 -3.06595 -0.00050 -0.02357 -0.01546 -0.03860 -3.10455 D65 0.55678 -0.00177 0.01718 -0.05761 -0.04134 0.51544 D66 -2.62056 -0.00002 0.00222 0.05441 0.05672 -2.56385 D67 -2.68770 -0.00116 0.02303 -0.03078 -0.00863 -2.69633 D68 0.41814 0.00058 0.00807 0.08124 0.08943 0.50757 D69 -1.59677 -0.00012 0.00505 0.00791 0.01314 -1.58363 D70 0.47722 -0.00035 0.00330 -0.00460 -0.00080 0.47642 D71 2.58088 -0.00020 0.00316 0.00306 0.00624 2.58712 D72 1.43915 -0.00032 0.00989 0.01147 0.02161 1.46075 D73 -2.77005 -0.00055 0.00814 -0.00103 0.00766 -2.76238 D74 -0.66640 -0.00040 0.00799 0.00663 0.01471 -0.65169 D75 -0.09132 0.00056 -0.00525 0.00876 0.00354 -0.08778 D76 3.08367 0.00075 -0.00593 0.00962 0.00372 3.08739 D77 3.04679 -0.00003 0.00275 0.00911 0.01186 3.05865 D78 -0.06141 0.00016 0.00207 0.00997 0.01204 -0.04936 D79 0.00378 -0.00046 0.00972 -0.01042 -0.00070 0.00308 D80 -3.08831 -0.00071 0.00420 -0.00991 -0.00581 -3.09412 D81 -3.13516 -0.00002 0.00356 -0.01071 -0.00698 3.14105 D82 0.05594 -0.00026 -0.00196 -0.01020 -0.01209 0.04385 D83 3.12957 -0.00012 -0.00061 -0.00494 -0.00554 3.12404 D84 0.03955 0.00000 -0.00097 -0.00414 -0.00510 0.03445 D85 0.01697 0.00001 -0.00166 -0.00414 -0.00579 0.01118 D86 -3.07305 0.00013 -0.00203 -0.00334 -0.00535 -3.07840 D87 -3.13938 -0.00033 -0.00213 -0.00405 -0.00618 3.13763 D88 0.00040 -0.00017 -0.00085 -0.00422 -0.00506 -0.00467 D89 0.05698 -0.00016 -0.00234 -0.00307 -0.00539 0.05160 D90 -3.08643 -0.00000 -0.00105 -0.00323 -0.00427 -3.09070 D91 -3.12602 0.00027 0.00204 0.00288 0.00492 -3.12110 D92 -0.00411 -0.00001 0.00005 -0.00146 -0.00141 -0.00552 D93 0.01733 0.00012 0.00081 0.00304 0.00385 0.02118 D94 3.13924 -0.00016 -0.00118 -0.00130 -0.00248 3.13676 D95 -0.01560 0.00015 0.00127 0.00561 0.00687 -0.00873 D96 3.12416 0.00030 0.00252 0.00544 0.00798 3.13214 D97 -3.09677 -0.00026 -0.00698 0.00172 -0.00525 -3.10202 D98 -0.01351 0.00008 0.00027 0.00146 0.00171 -0.01181 D99 -0.64109 0.00119 0.00773 -0.01720 -0.00937 -0.65046 D100 1.38184 -0.00015 0.00834 -0.00808 0.00025 1.38209 D101 -2.78448 0.00074 0.01637 0.00294 0.01919 -2.76529 D102 -2.74698 0.00199 0.00363 -0.01348 -0.00974 -2.75672 D103 -0.72405 0.00065 0.00424 -0.00436 -0.00013 -0.72417 D104 1.39282 0.00154 0.01227 0.00665 0.01882 1.41164 D105 1.39043 0.00099 0.00254 -0.01867 -0.01606 1.37438 D106 -2.86982 -0.00036 0.00315 -0.00955 -0.00644 -2.87626 D107 -0.75296 0.00053 0.01118 0.00146 0.01251 -0.74045 D108 -1.55790 0.00162 0.02095 0.04675 0.06767 -1.49023 D109 0.62353 0.00241 0.01925 0.04266 0.06192 0.68544 D110 2.79492 0.00180 0.02160 0.04368 0.06531 2.86023 D111 1.81249 0.00509 0.03308 -0.00150 0.03085 1.84335 D112 -0.43284 -0.00687 -0.04715 -0.01539 -0.06161 -0.49445 D113 -2.45523 0.00008 -0.00012 -0.00689 -0.00720 -2.46243 D114 1.35076 -0.00112 -0.01224 -0.01956 -0.03093 1.31983 D115 -2.83763 0.00019 -0.00135 -0.00874 -0.00945 -2.84708 D116 -0.83427 -0.00299 -0.04170 -0.03104 -0.07311 -0.90738 D117 -1.80365 -0.00151 -0.01366 -0.05194 -0.06496 -1.86861 D118 0.29114 -0.00020 -0.00277 -0.04112 -0.04348 0.24767 D119 2.29451 -0.00338 -0.04312 -0.06343 -0.10714 2.18737 D120 -0.91059 -0.00032 -0.00172 -0.04568 -0.04834 -0.95894 D121 1.08907 -0.00104 -0.01437 -0.02729 -0.04197 1.04710 D122 -3.01265 -0.00031 -0.00527 -0.03606 -0.04212 -3.05477 D123 1.16318 0.00060 0.00387 -0.01720 -0.01430 1.14888 D124 -3.12035 -0.00011 -0.00878 0.00120 -0.00793 -3.12828 D125 -0.93888 0.00062 0.00032 -0.00758 -0.00808 -0.94696 D126 -3.10893 -0.00345 -0.03244 -0.07958 -0.11143 3.06283 D127 -1.10927 -0.00417 -0.04510 -0.06118 -0.10505 -1.21432 D128 1.07220 -0.00344 -0.03600 -0.06996 -0.10520 0.96699 D129 -2.26874 0.00074 0.00791 -0.01426 -0.00586 -2.27460 D130 -0.26273 -0.00078 -0.00105 -0.03189 -0.03295 -0.29568 D131 1.89704 -0.00039 0.00279 -0.02058 -0.01739 1.87965 D132 0.88509 0.00122 0.00910 0.02007 0.02960 0.91469 D133 2.89110 -0.00031 0.00015 0.00244 0.00252 2.89362 D134 -1.23231 0.00008 0.00399 0.01375 0.01808 -1.21424 D135 -2.15828 0.00146 -0.01263 0.05356 0.04051 -2.11777 D136 -0.07771 0.00114 -0.01427 0.05142 0.03655 -0.04117 D137 2.02523 0.00087 -0.01489 0.04810 0.03291 2.05814 D138 1.01966 -0.00022 0.00247 -0.05638 -0.05398 0.96568 D139 3.10023 -0.00055 0.00083 -0.05852 -0.05795 3.04228 D140 -1.08002 -0.00081 0.00020 -0.06185 -0.06158 -1.14160 D141 3.03651 -0.00013 -0.00391 0.00182 -0.00177 3.03473 D142 -1.26026 -0.00567 -0.03909 -0.00702 -0.04544 -1.30570 D143 1.06178 0.00594 0.04424 0.00607 0.04932 1.11110 D144 -2.79393 0.00006 -0.00162 -0.01890 -0.02029 -2.81422 D145 -0.69613 -0.00139 -0.01112 -0.02513 -0.03639 -0.73252 D146 1.41532 -0.00083 -0.00854 -0.02008 -0.02870 1.38662 D147 -1.17382 0.00130 0.01169 0.02101 0.03280 -1.14102 D148 0.94062 0.00145 0.01268 0.02317 0.03597 0.97659 D149 3.03759 -0.00032 0.00115 0.01580 0.01672 3.05431 Item Value Threshold Converged? Maximum Force 0.019146 0.000450 NO RMS Force 0.003785 0.000300 NO Maximum Displacement 0.418236 0.001800 NO RMS Displacement 0.113931 0.001200 NO Predicted change in Energy=-1.709881D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:11:09 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.379895 14.530957 -0.367381 2 8 0 21.751058 14.186138 0.082657 3 8 0 19.163383 14.079633 0.467428 4 8 0 20.061610 16.125235 -0.537091 5 6 0 20.772935 16.992808 -1.426418 6 1 0 20.506103 16.716177 -2.452053 7 1 0 21.853473 16.875139 -1.289117 8 6 0 20.382194 18.450211 -1.129109 9 1 0 20.702176 19.100032 -1.947087 10 8 0 18.932219 18.549034 -1.036711 11 6 0 18.552504 18.815324 0.289532 12 1 0 18.145349 19.826696 0.383016 13 7 0 17.401583 17.917465 0.623702 14 6 0 17.403244 16.581723 0.871153 15 1 0 18.299954 15.968303 0.799214 16 7 0 16.169045 16.106191 1.079547 17 6 0 15.308434 17.205304 0.905825 18 6 0 13.897581 17.385404 0.961291 19 8 0 12.980284 16.556358 1.110955 20 7 0 13.531198 18.732731 0.775295 21 1 0 12.528979 18.886280 0.794209 22 6 0 14.401843 19.772214 0.524584 23 7 0 13.874255 21.010117 0.366608 24 1 0 14.516006 21.763594 0.165191 25 1 0 12.888445 21.207623 0.417724 26 7 0 15.696994 19.597829 0.437917 27 6 0 16.096896 18.325890 0.624731 28 6 0 20.892520 19.031297 0.214485 29 1 0 21.870575 18.626933 0.490627 30 6 0 19.775284 18.631014 1.186877 31 1 0 19.911781 17.582614 1.453338 32 1 0 19.748900 19.246558 2.088417 33 8 0 20.924660 20.435190 0.152284 34 78 0 15.825077 14.074529 1.463159 35 7 0 17.692361 13.863858 2.351714 36 7 0 13.963462 14.080289 0.484009 37 7 0 15.546586 12.001400 1.775489 38 1 0 15.378520 11.514568 0.891856 39 1 0 16.361360 11.549622 2.195959 40 1 0 14.756477 11.806485 2.393999 41 1 0 13.240081 13.656058 1.066746 42 1 0 13.622379 15.057262 0.364855 43 1 0 13.971808 13.592178 -0.413294 44 1 0 17.725868 14.265623 3.290820 45 1 0 17.984737 12.890209 2.432185 46 1 0 18.445207 14.241227 1.693643 47 15 0 22.313750 21.109893 -0.507536 48 8 0 21.988735 21.608028 -1.883767 49 8 0 23.446341 20.155206 -0.244873 50 8 0 22.356063 22.358588 0.567788 51 6 0 23.503733 23.187831 0.486566 52 1 0 23.581412 23.741238 1.429193 53 1 0 24.412524 22.589699 0.347161 54 1 0 23.418229 23.903879 -0.342296 55 8 0 20.105022 14.057813 -1.914722 56 6 0 20.613894 12.787183 -2.310201 57 1 0 21.708874 12.779379 -2.292353 58 1 0 20.248892 11.981227 -1.659376 59 1 0 20.261143 12.605222 -3.329109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1262568 0.0523256 0.0397498 Leave Link 202 at Mon Dec 8 19:11:09 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.4333352200 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:11:09 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= 19306 NPrTT= 120500 LenC2= 14815 LenP2D= 48944. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.03D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 564 564 564 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:11:10 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:11:10 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.088101 0.096313 0.019630 Rot= 0.999999 -0.000303 -0.000330 0.001298 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.32249125984 Leave Link 401 at Mon Dec 8 19:11:11 2025, MaxMem= 4026531840 cpu: 34.0 elap: 1.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.37861067916 DIIS: error= 4.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.37861067916 IErMin= 1 ErrMin= 4.91D-03 ErrMax= 4.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-02 BMatP= 5.41D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.741 Goal= None Shift= 0.000 GapD= 1.741 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.97D-04 MaxDP=4.25D-02 OVMax= 1.63D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.97D-04 CP: 9.98D-01 E= -2465.43490820469 Delta-E= -0.056297525530 Rises=F Damp=F DIIS: error= 4.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.43490820469 IErMin= 2 ErrMin= 4.01D-03 ErrMax= 4.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 5.41D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.01D-02 Coeff-Com: 0.557D-01 0.944D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.535D-01 0.947D+00 Gap= -0.005 Goal= None Shift= 0.000 RMSDP=3.37D-03 MaxDP=4.23D-01 DE=-5.63D-02 OVMax= 9.93D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.31D-03 CP: 9.97D-01 2.17D-01 E= -2464.14295756178 Delta-E= 1.291950642908 Rises=F Damp=F DIIS: error= 5.05D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.43490820469 IErMin= 2 ErrMin= 4.01D-03 ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-01 BMatP= 4.05D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.985D+00 0.153D-01 Coeff: 0.000D+00 0.985D+00 0.153D-01 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=3.22D-03 MaxDP=3.93D-01 DE= 1.29D+00 OVMax= 9.59D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.62D-04 CP: 1.00D+00 5.98D-01 4.03D-02 E= -2465.42625060251 Delta-E= -1.283293040726 Rises=F Damp=F DIIS: error= 7.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2465.43490820469 IErMin= 2 ErrMin= 4.01D-03 ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 4.05D-03 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 Coeff-Com: -0.245D-01 0.659D+00-0.297D-03 0.366D+00 Coeff-En: 0.000D+00 0.719D+00 0.000D+00 0.281D+00 Coeff: -0.251D-02 0.713D+00-0.304D-04 0.290D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=4.05D-02 DE=-1.28D+00 OVMax= 1.65D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 9.99D-01 9.91D-01 4.63D-03 2.35D-01 E= -2465.43854534477 Delta-E= -0.012294742260 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.43854534477 IErMin= 5 ErrMin= 5.43D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 4.05D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 Coeff-Com: -0.122D-01 0.234D+00 0.803D-02 0.390D-02 0.766D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D-01 0.233D+00 0.798D-02 0.388D-02 0.768D+00 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=9.13D-05 MaxDP=7.58D-03 DE=-1.23D-02 OVMax= 2.94D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 9.98D-01 1.07D+00 4.34D-03 9.33D-02 1.11D+00 E= -2465.43870334666 Delta-E= -0.000158001892 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.43870334666 IErMin= 6 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: -0.314D-02 0.340D-01 0.613D-02-0.186D-01 0.363D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.160D+00 0.840D+00 Coeff: -0.312D-02 0.339D-01 0.611D-02-0.185D-01 0.363D+00 0.619D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=1.68D-03 DE=-1.58D-04 OVMax= 6.24D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 9.98D-01 1.08D+00 4.70D-03 7.35D-02 1.25D+00 CP: 8.42D-01 E= -2465.43874369832 Delta-E= -0.000040351656 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.43874369832 IErMin= 6 ErrMin= 3.39D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.113D-02-0.376D-01 0.276D-02 0.136D-01-0.291D-01 0.365D+00 Coeff-Com: 0.685D+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: 0.113D-02-0.375D-01 0.275D-02 0.136D-01-0.290D-01 0.363D+00 Coeff: 0.686D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.09D-03 DE=-4.04D-05 OVMax= 3.93D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.41D-06 CP: 9.98D-01 1.09D+00 4.99D-03 6.22D-02 1.33D+00 CP: 1.11D+00 7.99D-01 E= -2465.43876352766 Delta-E= -0.000019829347 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.43876352766 IErMin= 8 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.165D-02-0.361D-01 0.118D-02 0.216D-01-0.135D+00 0.778D-01 Coeff-Com: 0.471D+00 0.598D+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: 0.164D-02-0.360D-01 0.118D-02 0.215D-01-0.135D+00 0.777D-01 Coeff: 0.470D+00 0.598D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.51D-06 MaxDP=7.76D-04 DE=-1.98D-05 OVMax= 2.82D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 9.98D-01 1.09D+00 5.16D-03 5.25D-02 1.39D+00 CP: 1.18D+00 1.04D+00 8.47D-01 E= -2465.43876966259 Delta-E= -0.000006134928 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.43876966259 IErMin= 9 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 8.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.631D-02 0.356D-03 0.765D-02-0.682D-01-0.129D+00 Coeff-Com: -0.475D-01 0.284D+00 0.958D+00 Coeff: 0.567D-03-0.631D-02 0.356D-03 0.765D-02-0.682D-01-0.129D+00 Coeff: -0.475D-01 0.284D+00 0.958D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=8.45D-04 DE=-6.13D-06 OVMax= 3.06D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 9.98D-01 1.10D+00 5.39D-03 4.17D-02 1.44D+00 CP: 1.28D+00 1.19D+00 1.22D+00 1.01D+00 E= -2465.43877174913 Delta-E= -0.000002086538 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.43877174913 IErMin=10 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-04 0.291D-02 0.688D-04 0.446D-03-0.151D-01-0.106D+00 Coeff-Com: -0.140D+00 0.453D-01 0.673D+00 0.539D+00 Coeff: 0.711D-04 0.291D-02 0.688D-04 0.446D-03-0.151D-01-0.106D+00 Coeff: -0.140D+00 0.453D-01 0.673D+00 0.539D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.98D-04 DE=-2.09D-06 OVMax= 7.24D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 9.98D-01 1.10D+00 5.44D-03 3.93D-02 1.46D+00 CP: 1.30D+00 1.24D+00 1.30D+00 1.25D+00 6.69D-01 E= -2465.43877206673 Delta-E= -0.000000317596 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.43877206673 IErMin=11 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-05 0.217D-02 0.132D-04-0.641D-04-0.275D-02-0.470D-01 Coeff-Com: -0.719D-01 0.237D-02 0.306D+00 0.299D+00 0.512D+00 Coeff: -0.711D-05 0.217D-02 0.132D-04-0.641D-04-0.275D-02-0.470D-01 Coeff: -0.719D-01 0.237D-02 0.306D+00 0.299D+00 0.512D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=5.88D-05 DE=-3.18D-07 OVMax= 2.16D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 9.98D-01 1.10D+00 5.43D-03 4.03D-02 1.45D+00 CP: 1.30D+00 1.24D+00 1.30D+00 1.25D+00 6.79D-01 CP: 8.65D-01 E= -2465.43877208539 Delta-E= -0.000000018659 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.43877208539 IErMin=12 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.835D-03-0.226D-05 0.127D-03-0.164D-03-0.129D-01 Coeff-Com: -0.211D-01-0.122D-02 0.965D-01 0.980D-01 0.274D+00 0.566D+00 Coeff: -0.100D-04 0.835D-03-0.226D-05 0.127D-03-0.164D-03-0.129D-01 Coeff: -0.211D-01-0.122D-02 0.965D-01 0.980D-01 0.274D+00 0.566D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=6.60D-05 DE=-1.87D-08 OVMax= 2.42D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 9.98D-01 1.10D+00 5.42D-03 4.13D-02 1.45D+00 CP: 1.30D+00 1.24D+00 1.30D+00 1.24D+00 6.64D-01 CP: 9.80D-01 1.08D+00 E= -2465.43877209080 Delta-E= -0.000000005415 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.43877209080 IErMin=13 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-05 0.211D-03-0.108D-05 0.153D-03 0.514D-04-0.145D-02 Coeff-Com: -0.230D-02 0.334D-03 0.203D-01 0.193D-01 0.945D-01 0.333D+00 Coeff-Com: 0.536D+00 Coeff: -0.454D-05 0.211D-03-0.108D-05 0.153D-03 0.514D-04-0.145D-02 Coeff: -0.230D-02 0.334D-03 0.203D-01 0.193D-01 0.945D-01 0.333D+00 Coeff: 0.536D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=4.28D-05 DE=-5.42D-09 OVMax= 1.55D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 9.98D-01 1.10D+00 5.41D-03 4.19D-02 1.45D+00 CP: 1.30D+00 1.24D+00 1.29D+00 1.23D+00 6.58D-01 CP: 1.02D+00 1.26D+00 1.12D+00 E= -2465.43877209266 Delta-E= -0.000000001861 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.43877209266 IErMin=14 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-06-0.338D-04-0.413D-06 0.958D-04-0.156D-03 0.116D-02 Coeff-Com: 0.253D-02 0.114D-02-0.379D-02-0.562D-02 0.332D-02 0.750D-01 Coeff-Com: 0.272D+00 0.655D+00 Coeff: 0.298D-06-0.338D-04-0.413D-06 0.958D-04-0.156D-03 0.116D-02 Coeff: 0.253D-02 0.114D-02-0.379D-02-0.562D-02 0.332D-02 0.750D-01 Coeff: 0.272D+00 0.655D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=3.41D-05 DE=-1.86D-09 OVMax= 1.23D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 9.98D-01 1.10D+00 5.40D-03 4.24D-02 1.45D+00 CP: 1.30D+00 1.23D+00 1.28D+00 1.22D+00 6.49D-01 CP: 1.07D+00 1.40D+00 1.41D+00 1.37D+00 E= -2465.43877209341 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.43877209341 IErMin=15 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05-0.515D-04 0.118D-06 0.603D-04-0.185D-03 0.899D-03 Coeff-Com: 0.208D-02 0.102D-02-0.472D-02-0.598D-02-0.106D-01-0.103D-02 Coeff-Com: 0.869D-01 0.367D+00 0.565D+00 Coeff: 0.114D-05-0.515D-04 0.118D-06 0.603D-04-0.185D-03 0.899D-03 Coeff: 0.208D-02 0.102D-02-0.472D-02-0.598D-02-0.106D-01-0.103D-02 Coeff: 0.869D-01 0.367D+00 0.565D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.13D-05 DE=-7.46D-10 OVMax= 7.61D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 9.74D-09 CP: 9.98D-01 1.10D+00 5.40D-03 4.28D-02 1.45D+00 CP: 1.29D+00 1.23D+00 1.28D+00 1.22D+00 6.43D-01 CP: 1.09D+00 1.49D+00 1.60D+00 1.72D+00 1.37D+00 E= -2465.43877209404 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2465.43877209404 IErMin=16 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 9.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-06-0.190D-04 0.631D-07 0.361D-04-0.156D-03 0.187D-03 Coeff-Com: 0.714D-03 0.637D-03-0.127D-02-0.188D-02-0.661D-02-0.200D-01 Coeff-Com: -0.244D-01 0.790D-02 0.315D+00 0.730D+00 Coeff: 0.762D-06-0.190D-04 0.631D-07 0.361D-04-0.156D-03 0.187D-03 Coeff: 0.714D-03 0.637D-03-0.127D-02-0.188D-02-0.661D-02-0.200D-01 Coeff: -0.244D-01 0.790D-02 0.315D+00 0.730D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=2.20D-05 DE=-6.33D-10 OVMax= 7.82D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.16D-09 CP: 9.98D-01 1.10D+00 5.39D-03 4.31D-02 1.45D+00 CP: 1.29D+00 1.23D+00 1.28D+00 1.21D+00 6.37D-01 CP: 1.12D+00 1.57D+00 1.79D+00 2.08D+00 1.96D+00 CP: 1.58D+00 E= -2465.43877209435 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2465.43877209435 IErMin=17 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 3.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-06 0.189D-05-0.685D-07 0.212D-04-0.913D-04-0.121D-03 Coeff-Com: 0.185D-05 0.316D-03 0.835D-03 0.549D-03-0.409D-03-0.915D-02 Coeff-Com: -0.347D-01-0.105D+00-0.594D-02 0.381D+00 0.773D+00 Coeff: 0.307D-06 0.189D-05-0.685D-07 0.212D-04-0.913D-04-0.121D-03 Coeff: 0.185D-05 0.316D-03 0.835D-03 0.549D-03-0.409D-03-0.915D-02 Coeff: -0.347D-01-0.105D+00-0.594D-02 0.381D+00 0.773D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.71D-05 DE=-3.08D-10 OVMax= 6.08D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.11D-09 CP: 9.98D-01 1.10D+00 5.39D-03 4.33D-02 1.45D+00 CP: 1.29D+00 1.23D+00 1.27D+00 1.21D+00 6.32D-01 CP: 1.13D+00 1.64D+00 1.93D+00 2.39D+00 2.47D+00 CP: 2.25D+00 1.49D+00 E= -2465.43877209434 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -2465.43877209435 IErMin=18 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-07 0.577D-05-0.926D-07 0.107D-04-0.360D-04-0.122D-03 Coeff-Com: -0.120D-03 0.145D-03 0.105D-02 0.882D-03 0.181D-02 0.113D-02 Coeff-Com: -0.117D-01-0.667D-01-0.104D+00 0.121D-01 0.461D+00 0.705D+00 Coeff: 0.620D-07 0.577D-05-0.926D-07 0.107D-04-0.360D-04-0.122D-03 Coeff: -0.120D-03 0.145D-03 0.105D-02 0.882D-03 0.181D-02 0.113D-02 Coeff: -0.117D-01-0.667D-01-0.104D+00 0.121D-01 0.461D+00 0.705D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.05D-05 DE= 1.00D-11 OVMax= 3.70D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.13D-09 CP: 9.98D-01 1.10D+00 5.39D-03 4.35D-02 1.44D+00 CP: 1.29D+00 1.23D+00 1.27D+00 1.20D+00 6.29D-01 CP: 1.14D+00 1.67D+00 2.02D+00 2.58D+00 2.81D+00 CP: 2.69D+00 1.95D+00 1.26D+00 E= -2465.43877209442 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2465.43877209442 IErMin=19 ErrMin= 2.29D-08 ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 5.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-08 0.272D-05-0.166D-07 0.208D-05-0.287D-05-0.415D-04 Coeff-Com: -0.523D-04 0.417D-04 0.466D-03 0.405D-03 0.123D-02 0.346D-02 Coeff-Com: 0.417D-02-0.745D-02-0.640D-01-0.124D+00-0.857D-02 0.404D+00 Coeff-Com: 0.790D+00 Coeff: -0.984D-08 0.272D-05-0.166D-07 0.208D-05-0.287D-05-0.415D-04 Coeff: -0.523D-04 0.417D-04 0.466D-03 0.405D-03 0.123D-02 0.346D-02 Coeff: 0.417D-02-0.745D-02-0.640D-01-0.124D+00-0.857D-02 0.404D+00 Coeff: 0.790D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=7.17D-06 DE=-8.00D-11 OVMax= 2.53D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.23D-09 CP: 9.98D-01 1.10D+00 5.38D-03 4.36D-02 1.44D+00 CP: 1.29D+00 1.23D+00 1.27D+00 1.20D+00 6.26D-01 CP: 1.15D+00 1.70D+00 2.09D+00 2.72D+00 3.00D+00 CP: 3.00D+00 2.31D+00 1.66D+00 1.17D+00 E= -2465.43877209441 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 3.84D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -2465.43877209442 IErMin=20 ErrMin= 3.84D-09 ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-07 0.312D-06 0.109D-07-0.300D-06 0.328D-05 0.331D-05 Coeff-Com: 0.639D-05 0.674D-05 0.439D-04 0.377D-04 0.287D-03 0.171D-02 Coeff-Com: 0.509D-02 0.106D-01-0.111D-01-0.683D-01-0.107D+00 0.645D-01 Coeff-Com: 0.419D+00 0.686D+00 Coeff: -0.118D-07 0.312D-06 0.109D-07-0.300D-06 0.328D-05 0.331D-05 Coeff: 0.639D-05 0.674D-05 0.439D-04 0.377D-04 0.287D-03 0.171D-02 Coeff: 0.509D-02 0.106D-01-0.111D-01-0.683D-01-0.107D+00 0.645D-01 Coeff: 0.419D+00 0.686D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.08D-06 DE= 1.18D-11 OVMax= 7.27D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2465.43877209463 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.79D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2465.43877209463 IErMin=20 ErrMin= 1.79D-09 ErrMax= 1.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-15 BMatP= 1.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.39D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.39D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.86D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.90D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.93D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.267D-05 0.372D-05 0.602D-05 0.792D-05 0.389D-04 0.363D-03 Coeff-Com: 0.156D-02 0.476D-02 0.324D-02-0.124D-01-0.419D-01-0.183D-01 Coeff-Com: 0.836D-01 0.351D+00 0.628D+00 Coeff: 0.267D-05 0.372D-05 0.602D-05 0.792D-05 0.389D-04 0.363D-03 Coeff: 0.156D-02 0.476D-02 0.324D-02-0.124D-01-0.419D-01-0.183D-01 Coeff: 0.836D-01 0.351D+00 0.628D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=5.96D-10 MaxDP=5.98D-08 DE=-2.26D-10 OVMax= 1.89D-07 SCF Done: E(RB3LYP) = -2465.43877209 A.U. after 21 cycles NFock= 21 Conv=0.60D-09 -V/T= 2.0385 KE= 2.373944309658D+03 PE=-1.496973567612D+04 EE= 5.530919259144D+03 Leave Link 502 at Mon Dec 8 19:12:06 2025, MaxMem= 4026531840 cpu: 1301.4 elap: 54.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:12:06 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= 19306 NPrTT= 120500 LenC2= 14815 LenP2D= 48944. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:12:06 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:12:06 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:12:15 2025, MaxMem= 4026531840 cpu: 202.5 elap: 8.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.41815105D+01-8.17690631D+00 3.88446038D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001607970 0.004624403 -0.003399355 2 8 0.003930327 -0.000512050 0.001782627 3 8 0.003532387 -0.000375694 -0.007181222 4 8 -0.000816264 -0.000401066 0.004630932 5 6 0.001507547 0.003660969 -0.001091594 6 1 0.000362685 0.001496144 -0.000415170 7 1 0.000544241 -0.000069175 -0.001205457 8 6 -0.000413036 -0.005808315 0.004023693 9 1 0.001123096 -0.000167497 -0.000292745 10 8 -0.002801839 0.001827043 0.002377894 11 6 0.003506860 0.000137733 -0.004483626 12 1 -0.001414094 -0.001752472 -0.001525822 13 7 -0.001131488 -0.003580065 0.001683405 14 6 0.001401545 -0.000463175 -0.002334089 15 1 -0.002563734 0.002242772 -0.000590065 16 7 0.001365202 -0.003108731 -0.002813133 17 6 0.001311617 -0.000438687 0.002405325 18 6 -0.006292263 -0.001630707 0.000080115 19 8 0.004658430 -0.002914223 -0.001219859 20 7 0.002123222 0.000025557 -0.000224941 21 1 -0.000117483 -0.000311403 0.000171273 22 6 -0.004961282 0.002836677 -0.000041487 23 7 0.002523950 -0.001855142 0.000164835 24 1 -0.000065612 0.000261620 -0.000159745 25 1 -0.000236472 -0.000141294 -0.000043763 26 7 0.002133828 -0.001472557 -0.000050102 27 6 -0.002037538 0.004374540 0.003334014 28 6 0.001250707 0.000433714 0.000210456 29 1 0.000917379 0.000512424 -0.000147600 30 6 0.001317308 -0.002829014 -0.003279362 31 1 -0.001147117 -0.001844760 0.001680629 32 1 0.000332492 0.001415270 -0.001476247 33 8 -0.007873024 -0.003645017 0.006369193 34 78 0.006663054 -0.001840231 -0.005185125 35 7 -0.019425553 0.003766458 0.021229403 36 7 -0.003376601 0.006590639 0.000898078 37 7 -0.001288127 0.000426281 -0.000121007 38 1 0.000471259 0.000110302 0.000039538 39 1 0.000072679 0.000723977 -0.000143528 40 1 0.000116584 -0.000216495 0.000326691 41 1 -0.000487018 -0.001012364 -0.000389501 42 1 -0.000980961 -0.002744814 0.002652841 43 1 0.001425939 0.002328885 -0.000922429 44 1 0.001131748 0.001363297 -0.000570037 45 1 -0.000219382 -0.000662423 0.001022294 46 1 0.009850511 -0.001308886 -0.009662608 47 15 0.008255312 -0.001597546 -0.010227312 48 8 -0.001370779 0.000137935 -0.001459259 49 8 0.000272288 -0.000995848 0.000568360 50 8 -0.000236076 0.005152973 0.006275284 51 6 -0.000831582 -0.000342552 -0.000610568 52 1 0.000023020 0.000524079 0.000251363 53 1 0.000486241 0.000026367 0.000541632 54 1 0.000243905 0.000092098 -0.000485520 55 8 -0.002447191 -0.001685557 -0.000381147 56 6 0.002137530 0.000254339 -0.000647343 57 1 -0.000112716 0.000043696 0.000346872 58 1 -0.000730296 0.000080188 0.000058454 59 1 -0.000007393 0.000257383 -0.000344434 ------------------------------------------------------------------- Cartesian Forces: Max 0.021229403 RMS 0.003451862 Leave Link 716 at Mon Dec 8 19:12:15 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 0.038399653 RMS 0.006152970 Search for a local minimum. Step number 8 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61530D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.26D-02 DEPred=-1.71D-02 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 3.5676D-01 1.8861D+00 Trust test= 7.37D-01 RLast= 6.29D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.00231 0.00233 0.00237 Eigenvalues --- 0.00252 0.00266 0.00479 0.00600 0.00650 Eigenvalues --- 0.00678 0.00840 0.01053 0.01100 0.01124 Eigenvalues --- 0.01394 0.01437 0.01638 0.01767 0.01849 Eigenvalues --- 0.01941 0.02107 0.02210 0.02229 0.02380 Eigenvalues --- 0.02452 0.02764 0.02766 0.03005 0.03216 Eigenvalues --- 0.03372 0.03417 0.03522 0.03588 0.03809 Eigenvalues --- 0.03961 0.03977 0.04068 0.04122 0.04204 Eigenvalues --- 0.04400 0.04898 0.05105 0.05606 0.05659 Eigenvalues --- 0.05812 0.05970 0.06303 0.06385 0.07287 Eigenvalues --- 0.07612 0.07709 0.08289 0.09402 0.09754 Eigenvalues --- 0.09812 0.10207 0.10247 0.11258 0.11498 Eigenvalues --- 0.12024 0.12398 0.13320 0.13750 0.14777 Eigenvalues --- 0.15249 0.15736 0.15783 0.15902 0.15953 Eigenvalues --- 0.15974 0.15982 0.15987 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16033 Eigenvalues --- 0.16088 0.16273 0.16698 0.16882 0.17330 Eigenvalues --- 0.17538 0.17718 0.18724 0.20139 0.20724 Eigenvalues --- 0.21415 0.22250 0.23312 0.23582 0.23814 Eigenvalues --- 0.24289 0.24949 0.24963 0.24970 0.24992 Eigenvalues --- 0.24995 0.24999 0.24999 0.25000 0.25026 Eigenvalues --- 0.25578 0.26217 0.27991 0.28484 0.28612 Eigenvalues --- 0.31119 0.32910 0.33211 0.33755 0.34186 Eigenvalues --- 0.34196 0.34203 0.34286 0.34313 0.34375 Eigenvalues --- 0.34394 0.34407 0.34592 0.34605 0.34725 Eigenvalues --- 0.34849 0.35042 0.35856 0.36109 0.36237 Eigenvalues --- 0.37568 0.37955 0.38706 0.40618 0.42307 Eigenvalues --- 0.42389 0.42891 0.43243 0.43308 0.43471 Eigenvalues --- 0.43499 0.43655 0.43741 0.43759 0.43957 Eigenvalues --- 0.44243 0.44305 0.44533 0.46576 0.48622 Eigenvalues --- 0.48991 0.49909 0.50128 0.52402 0.53834 Eigenvalues --- 0.56297 0.58505 0.61078 0.62905 0.63819 Eigenvalues --- 0.65962 0.66441 0.67778 0.80866 0.94618 Eigenvalues --- 5.29423 RFO step: Lambda=-1.76495917D-02 EMin= 2.18602202D-03 Quartic linear search produced a step of 0.06351. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.13508360 RMS(Int)= 0.00404131 Iteration 2 RMS(Cart)= 0.00897771 RMS(Int)= 0.00060194 Iteration 3 RMS(Cart)= 0.00004948 RMS(Int)= 0.00060152 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00060152 ITry= 1 IFail=0 DXMaxC= 6.13D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80389 0.00429 -0.00147 -0.01182 -0.01329 2.79060 R2 2.91563 -0.00656 0.00063 0.01438 0.01501 2.93064 R3 3.08890 -0.00272 -0.00013 0.00276 0.00262 3.09152 R4 3.10150 0.00142 0.00235 0.03434 0.03669 3.13820 R5 2.70539 -0.00650 -0.00035 0.00681 0.00646 2.71185 R6 2.06979 -0.00008 0.00005 0.00041 0.00046 2.07025 R7 2.07031 0.00039 -0.00001 0.00119 0.00118 2.07149 R8 2.90618 -0.00387 0.00004 -0.02899 -0.02895 2.87724 R9 2.06469 0.00045 -0.00003 0.00085 0.00082 2.06551 R10 2.75196 0.00575 0.00074 0.00946 0.01014 2.76210 R11 2.92959 -0.00135 0.00077 -0.00583 -0.00509 2.92450 R12 2.65506 0.00317 0.00065 -0.01449 -0.01384 2.64122 R13 2.06784 -0.00122 0.00001 -0.00381 -0.00380 2.06404 R14 2.82982 0.00741 0.00031 0.00145 0.00175 2.83158 R15 2.88726 0.00301 0.00011 0.00235 0.00251 2.88977 R16 2.56714 0.00567 0.00044 0.00208 0.00251 2.56965 R17 2.58348 0.00364 -0.00116 -0.00295 -0.00406 2.57942 R18 2.05759 -0.00334 0.00063 0.00101 0.00164 2.05923 R19 2.53026 0.00836 0.00074 -0.01228 -0.01159 2.51868 R20 2.65833 -0.00880 0.00196 0.01793 0.01986 2.67818 R21 3.96082 -0.00464 -0.00735 -0.14910 -0.15645 3.80437 R22 2.68980 -0.00149 -0.00006 -0.01013 -0.01018 2.67962 R23 2.64319 -0.00679 -0.00012 -0.00844 -0.00853 2.63466 R24 2.35356 -0.00164 0.00022 0.00442 0.00464 2.35821 R25 2.66185 -0.00022 -0.00036 -0.00220 -0.00256 2.65929 R26 1.91635 0.00007 -0.00002 -0.00164 -0.00166 1.91469 R27 2.60577 0.00090 0.00048 0.00841 0.00889 2.61466 R28 2.56036 -0.00244 0.00034 0.00591 0.00625 2.56661 R29 2.47499 0.00329 -0.00048 -0.00786 -0.00834 2.46665 R30 1.90866 0.00019 0.00009 -0.00092 -0.00082 1.90784 R31 1.90239 0.00020 -0.00001 -0.00226 -0.00227 1.90011 R32 2.54423 -0.00068 0.00068 0.01074 0.01142 2.55564 R33 2.06695 0.00059 0.00016 0.00328 0.00345 2.07039 R34 2.89935 -0.00052 0.00016 -0.00614 -0.00595 2.89341 R35 2.65627 -0.00073 -0.00103 -0.01835 -0.01937 2.63690 R36 2.06039 0.00204 -0.00010 0.00511 0.00501 2.06540 R37 2.06350 -0.00043 0.00004 -0.00096 -0.00091 2.06258 R38 3.17348 0.00889 0.00416 0.05991 0.06407 3.23755 R39 3.92802 -0.00295 -0.00142 -0.03011 -0.03148 3.89654 R40 3.97489 0.00198 0.00042 0.01078 0.01115 3.98603 R41 3.99666 -0.00092 -0.00007 0.00379 0.00372 4.00038 R42 1.93128 0.00005 -0.00011 -0.00257 -0.00268 1.92860 R43 1.92710 0.00065 -0.00002 0.00157 0.00155 1.92866 R44 2.01966 0.01243 0.00283 0.04787 0.05071 2.07036 R45 1.92977 0.00054 -0.00000 0.00029 0.00028 1.93006 R46 1.96841 -0.00256 0.00039 -0.00077 -0.00038 1.96803 R47 1.93037 -0.00029 -0.00007 -0.00162 -0.00168 1.92868 R48 1.93276 -0.00016 -0.00027 -0.00282 -0.00309 1.92966 R49 1.93155 -0.00032 -0.00032 -0.00320 -0.00351 1.92804 R50 1.93161 0.00015 -0.00029 -0.00266 -0.00296 1.92866 R51 2.83319 0.00168 -0.00222 -0.02080 -0.02302 2.81017 R52 2.84288 0.00094 -0.00166 -0.01571 -0.01736 2.82552 R53 3.11510 0.00801 0.00405 0.05976 0.06382 3.17892 R54 2.68007 0.00013 -0.00144 -0.02029 -0.02173 2.65835 R55 2.07081 0.00048 0.00044 0.00592 0.00636 2.07717 R56 2.07276 0.00032 0.00041 0.00462 0.00502 2.07778 R57 2.07616 0.00041 0.00045 0.00485 0.00530 2.08146 R58 2.69235 0.00006 -0.00082 -0.01688 -0.01770 2.67465 R59 2.06954 -0.00011 0.00019 0.00139 0.00158 2.07112 R60 2.07557 0.00022 0.00045 0.00456 0.00501 2.08059 R61 2.06639 0.00028 0.00022 0.00036 0.00059 2.06698 A1 2.09041 0.00172 0.00232 0.02700 0.02914 2.11955 A2 2.02428 -0.00093 0.00213 0.00960 0.01161 2.03589 A3 1.95382 0.00001 0.00038 0.00215 0.00250 1.95633 A4 1.75988 0.00404 -0.00142 -0.00223 -0.00404 1.75584 A5 1.86893 -0.00415 -0.00381 -0.03528 -0.03924 1.82968 A6 1.72205 -0.00118 -0.00031 -0.01043 -0.01086 1.71120 A7 2.16375 -0.03840 -0.00165 0.00190 0.00024 2.16399 A8 1.88346 -0.01107 -0.00310 0.00925 0.00585 1.88931 A9 1.92528 -0.00893 0.00152 0.02157 0.02307 1.94835 A10 1.90493 0.03363 0.00303 -0.02490 -0.02196 1.88297 A11 1.90764 0.00291 0.00002 -0.00145 -0.00147 1.90616 A12 1.93743 -0.00977 -0.00143 -0.01234 -0.01384 1.92360 A13 1.90514 -0.00685 0.00005 0.00807 0.00818 1.91332 A14 1.92249 -0.01419 -0.00143 0.00649 0.00508 1.92756 A15 1.90663 0.01027 -0.00151 -0.02479 -0.02629 1.88033 A16 2.02542 0.01186 0.00483 0.01975 0.02476 2.05018 A17 1.87417 0.00108 0.00115 0.00317 0.00429 1.87846 A18 1.90658 -0.00019 -0.00193 -0.01693 -0.01893 1.88765 A19 1.82073 -0.00881 -0.00128 0.01130 0.01006 1.83078 A20 1.91968 0.00733 0.00001 -0.01605 -0.01627 1.90341 A21 1.93519 -0.00808 -0.00142 -0.00929 -0.01076 1.92443 A22 1.88044 0.01847 0.00243 0.02703 0.02965 1.91009 A23 1.89151 -0.00416 0.00084 0.00751 0.00857 1.90007 A24 1.82258 -0.01237 0.00007 -0.00579 -0.00572 1.81685 A25 1.93811 0.00673 0.00088 0.01232 0.01304 1.95115 A26 1.99513 -0.00066 -0.00287 -0.03209 -0.03504 1.96009 A27 2.25140 0.02608 -0.00003 -0.01127 -0.01124 2.24015 A28 2.15858 -0.02455 0.00042 0.00842 0.00888 2.16746 A29 1.87002 -0.00130 -0.00047 0.00258 0.00200 1.87203 A30 2.14471 0.00263 -0.00124 0.00403 0.00290 2.14761 A31 1.95674 -0.00577 0.00039 -0.00635 -0.00616 1.95058 A32 2.17648 0.00349 0.00076 0.00275 0.00360 2.18008 A33 1.84129 0.00211 -0.00051 0.00782 0.00695 1.84824 A34 2.12235 0.02468 0.00147 0.00985 0.01129 2.13364 A35 2.31795 -0.02673 -0.00084 -0.01617 -0.01705 2.30091 A36 2.34682 -0.00856 0.00080 -0.00018 0.00068 2.34750 A37 1.88170 0.00361 -0.00088 -0.01181 -0.01283 1.86887 A38 2.05466 0.00493 0.00007 0.01196 0.01209 2.06676 A39 2.27903 -0.00541 0.00050 -0.00468 -0.00420 2.27482 A40 1.95379 -0.00150 0.00039 -0.00453 -0.00416 1.94963 A41 2.04992 0.00691 -0.00090 0.00885 0.00792 2.05784 A42 1.98169 0.00026 -0.00014 -0.00458 -0.00472 1.97698 A43 2.19055 -0.00119 -0.00038 -0.00107 -0.00145 2.18909 A44 2.10977 0.00095 0.00052 0.00558 0.00610 2.11587 A45 2.05340 0.00170 -0.00105 -0.00793 -0.00898 2.04442 A46 2.13654 -0.00057 0.00016 0.00204 0.00219 2.13873 A47 2.09325 -0.00113 0.00089 0.00589 0.00678 2.10002 A48 2.04590 0.00039 -0.00042 -0.00323 -0.00366 2.04224 A49 2.15874 -0.00036 -0.00045 -0.00622 -0.00668 2.15206 A50 2.07826 -0.00003 0.00086 0.00930 0.01015 2.08842 A51 1.99362 0.00054 0.00019 -0.00139 -0.00121 1.99241 A52 1.87420 0.00116 0.00143 0.00633 0.00762 1.88182 A53 2.17195 0.00111 -0.00102 0.00148 0.00042 2.17237 A54 2.23614 -0.00219 -0.00040 -0.00695 -0.00738 2.22876 A55 1.95475 -0.00340 -0.00062 -0.00065 -0.00118 1.95358 A56 1.78420 0.00893 0.00085 -0.01200 -0.01120 1.77301 A57 1.92148 -0.00207 -0.00024 -0.00292 -0.00328 1.91820 A58 1.97652 0.00392 0.00049 0.01020 0.01066 1.98718 A59 1.93902 0.00218 0.00085 0.00798 0.00883 1.94786 A60 1.88101 -0.00954 -0.00140 -0.00446 -0.00590 1.87511 A61 1.75084 -0.00193 -0.00082 -0.00039 -0.00141 1.74943 A62 1.93877 0.00099 0.00012 0.00245 0.00229 1.94105 A63 1.97965 -0.00015 -0.00064 -0.01577 -0.01672 1.96294 A64 1.89083 0.00722 0.00230 0.03320 0.03549 1.92632 A65 1.97555 -0.00559 -0.00106 -0.02326 -0.02455 1.95100 A66 1.92122 -0.00027 0.00019 0.00532 0.00575 1.92697 A67 2.02369 -0.00054 -0.00132 -0.02128 -0.02260 2.00109 A68 1.59986 0.00674 0.00201 -0.02733 -0.02977 1.57008 A69 1.62822 -0.00962 0.00039 -0.00550 -0.00784 1.62037 A70 1.52660 -0.00055 -0.00194 0.02190 0.01796 1.54456 A71 1.52567 0.00396 -0.00066 0.02387 0.02348 1.54914 A72 1.96321 0.00169 0.00052 0.02740 0.02813 1.99133 A73 1.96932 -0.00076 -0.00014 -0.00414 -0.00463 1.96469 A74 1.91113 0.00037 -0.00058 -0.03386 -0.03533 1.87579 A75 1.86861 0.00010 0.00083 0.00837 0.01024 1.87884 A76 1.98657 0.00041 0.00208 0.03102 0.03262 2.01919 A77 1.75559 -0.00228 -0.00295 -0.03408 -0.03839 1.71720 A78 1.93924 0.00092 -0.00010 0.00452 0.00402 1.94326 A79 1.92370 0.00103 -0.00009 0.00157 0.00131 1.92501 A80 1.98271 -0.00155 0.00003 -0.00923 -0.00824 1.97447 A81 1.79565 0.00014 -0.00132 -0.01044 -0.01395 1.78169 A82 1.88446 0.00005 0.00060 0.00703 0.00836 1.89282 A83 1.92876 -0.00042 0.00078 0.00675 0.00836 1.93711 A84 1.93974 0.00001 0.00008 -0.00072 -0.00058 1.93916 A85 1.97039 -0.00114 -0.00146 -0.01765 -0.01913 1.95126 A86 1.95850 0.00062 -0.00011 0.00272 0.00249 1.96099 A87 1.85043 0.00006 0.00053 0.00370 0.00439 1.85482 A88 1.88073 0.00056 0.00039 0.00492 0.00526 1.88599 A89 1.85768 -0.00008 0.00070 0.00824 0.00877 1.86645 A90 1.89108 -0.00110 -0.00171 -0.02642 -0.02877 1.86232 A91 1.87463 -0.00031 -0.00195 -0.02604 -0.02877 1.84586 A92 1.64012 -0.00148 -0.00119 -0.02900 -0.03109 1.60903 A93 2.13451 0.00069 0.00665 0.09027 0.09694 2.23145 A94 1.93123 0.00061 -0.00138 -0.01596 -0.01815 1.91308 A95 1.92569 0.00089 -0.00233 -0.02511 -0.02830 1.89739 A96 2.01122 0.00014 -0.00363 -0.04265 -0.04628 1.96494 A97 1.87904 0.00009 0.00156 0.01772 0.01908 1.89811 A98 1.93789 0.00035 0.00140 0.01477 0.01598 1.95388 A99 1.94046 0.00017 0.00190 0.02018 0.02182 1.96228 A100 1.90285 -0.00037 -0.00228 -0.02588 -0.02829 1.87456 A101 1.90216 -0.00015 -0.00120 -0.01336 -0.01483 1.88733 A102 1.90076 -0.00011 -0.00134 -0.01457 -0.01615 1.88461 A103 2.04765 0.00035 -0.00232 -0.02889 -0.03121 2.01644 A104 1.93794 0.00005 0.00158 0.01648 0.01791 1.95584 A105 1.95115 -0.00065 0.00115 0.00741 0.00848 1.95963 A106 1.86694 -0.00025 0.00107 0.01047 0.01141 1.87835 A107 1.89376 0.00042 -0.00130 -0.01131 -0.01272 1.88104 A108 1.91404 0.00026 -0.00039 -0.00211 -0.00269 1.91135 A109 1.89951 0.00018 -0.00209 -0.02156 -0.02369 1.87582 A110 3.15389 -0.00566 -0.00027 0.01838 0.01563 3.16952 A111 3.05226 0.00341 -0.00261 0.04577 0.04144 3.09370 A112 3.09389 0.00108 -0.00225 0.04471 0.04339 3.13728 A113 3.19974 -0.00996 0.00600 -0.21550 -0.21008 2.98966 D1 1.04411 0.00236 -0.00130 -0.00447 -0.00588 1.03823 D2 -2.95322 0.00724 0.00195 0.03537 0.03735 -2.91587 D3 -1.04434 0.00353 -0.00249 -0.00464 -0.00704 -1.05138 D4 0.71050 -0.00049 -0.00165 -0.01754 -0.01921 0.69129 D5 -1.61333 0.00069 -0.00183 -0.02584 -0.02743 -1.64076 D6 2.85078 -0.00225 0.00080 -0.01144 -0.01087 2.83991 D7 1.21676 -0.00338 -0.00010 0.00408 0.00409 1.22086 D8 -0.86615 0.00497 0.00085 -0.01226 -0.01151 -0.87766 D9 -2.95925 -0.00220 -0.00183 -0.01982 -0.02166 -2.98091 D10 -2.88587 0.00152 0.00058 0.02423 0.02476 -2.86111 D11 -0.83129 0.00064 0.00018 0.01707 0.01730 -0.81399 D12 1.21997 0.00452 0.00059 0.02627 0.02661 1.24659 D13 -0.81204 0.00311 -0.00215 0.01246 0.01043 -0.80160 D14 1.24254 0.00223 -0.00255 0.00530 0.00297 1.24551 D15 -2.98938 0.00611 -0.00213 0.01449 0.01228 -2.97709 D16 1.29184 -0.00389 -0.00300 0.00814 0.00516 1.29700 D17 -2.93677 -0.00477 -0.00341 0.00098 -0.00230 -2.93907 D18 -0.88551 -0.00089 -0.00299 0.01017 0.00701 -0.87849 D19 1.93749 0.02026 0.00126 0.00996 0.01113 1.94862 D20 -2.26098 0.00962 -0.00062 0.00575 0.00513 -2.25585 D21 -0.23874 0.00572 -0.00291 -0.00674 -0.00975 -0.24849 D22 0.58775 -0.00879 0.00297 0.02776 0.03062 0.61837 D23 -1.53354 -0.01717 0.00219 0.02323 0.02531 -1.50823 D24 2.75435 -0.00993 0.00345 0.03548 0.03879 2.79314 D25 -1.59773 0.00143 0.00275 0.01801 0.02080 -1.57692 D26 2.56417 -0.00695 0.00197 0.01349 0.01549 2.57966 D27 0.56887 0.00029 0.00323 0.02574 0.02898 0.59785 D28 2.68600 0.00469 0.00298 0.01618 0.01931 2.70531 D29 0.56471 -0.00369 0.00220 0.01165 0.01400 0.57871 D30 -1.43058 0.00355 0.00346 0.02390 0.02748 -1.40310 D31 1.93991 -0.00282 0.00347 0.01201 0.01538 1.95529 D32 -2.35880 -0.01140 0.00421 0.01539 0.01937 -2.33943 D33 -0.19148 -0.00333 0.00271 -0.00239 0.00036 -0.19112 D34 1.28808 0.01446 -0.00791 -0.01005 -0.01807 1.27001 D35 -1.75641 0.01112 -0.00659 -0.00621 -0.01299 -1.76940 D36 -2.93653 0.00754 -0.00840 -0.01112 -0.01962 -2.95615 D37 0.30215 0.00421 -0.00707 -0.00729 -0.01453 0.28762 D38 -0.81526 0.00700 -0.00896 -0.01839 -0.02703 -0.84229 D39 2.42343 0.00366 -0.00763 -0.01456 -0.02194 2.40148 D40 0.53741 -0.00089 -0.00144 0.01196 0.01053 0.54793 D41 -1.45900 -0.00848 -0.00369 -0.02645 -0.03008 -1.48908 D42 2.64930 -0.00879 -0.00355 -0.02337 -0.02677 2.62253 D43 -1.59220 0.00766 -0.00078 0.01075 0.00983 -1.58237 D44 2.69458 0.00007 -0.00302 -0.02766 -0.03077 2.66381 D45 0.51969 -0.00024 -0.00289 -0.02458 -0.02746 0.49223 D46 2.63459 0.01923 0.00045 0.03101 0.03140 2.66599 D47 0.63818 0.01164 -0.00180 -0.00740 -0.00920 0.62897 D48 -1.53670 0.01133 -0.00166 -0.00432 -0.00590 -1.54260 D49 -0.05863 -0.00012 -0.00075 -0.01517 -0.01589 -0.07452 D50 -3.09482 -0.00378 0.00014 -0.01962 -0.01957 -3.11438 D51 2.99844 0.00143 -0.00188 -0.01810 -0.01984 2.97860 D52 -0.03775 -0.00223 -0.00099 -0.02255 -0.02351 -0.06126 D53 3.08256 0.00298 -0.00048 -0.00769 -0.00831 3.07425 D54 -0.10138 0.00468 -0.00015 0.01248 0.01229 -0.08909 D55 0.01990 -0.00143 0.00059 -0.00379 -0.00338 0.01652 D56 3.11914 0.00027 0.00092 0.01638 0.01722 3.13636 D57 0.03887 0.00508 0.00094 0.03874 0.03970 0.07856 D58 3.12705 0.00504 0.00247 0.06328 0.06608 -3.09005 D59 -2.99504 0.00141 0.00197 0.03411 0.03601 -2.95904 D60 0.09314 0.00138 0.00350 0.05865 0.06240 0.15554 D61 3.12112 -0.00259 -0.00003 -0.03200 -0.03222 3.08890 D62 -0.02497 -0.00592 -0.00052 -0.03972 -0.04031 -0.06528 D63 0.04154 -0.00502 -0.00196 -0.06181 -0.06356 -0.02202 D64 -3.10455 -0.00836 -0.00245 -0.06953 -0.07165 3.10699 D65 0.51544 0.00922 -0.00263 0.12881 0.12602 0.64146 D66 -2.56385 -0.00097 0.00360 -0.09239 -0.08795 -2.65180 D67 -2.69633 0.01095 -0.00055 0.16228 0.16132 -2.53501 D68 0.50757 0.00076 0.00568 -0.05892 -0.05266 0.45491 D69 -1.58363 0.00228 0.00083 -0.01110 -0.01027 -1.59389 D70 0.47642 0.00269 -0.00005 -0.00639 -0.00703 0.46939 D71 2.58712 0.00315 0.00040 -0.02302 -0.02273 2.56439 D72 1.46075 0.00287 0.00137 0.05741 0.05896 1.51971 D73 -2.76238 0.00328 0.00049 0.06211 0.06219 -2.70019 D74 -0.65169 0.00374 0.00093 0.04549 0.04649 -0.60519 D75 -0.08778 -0.00324 0.00022 -0.02086 -0.02055 -0.10833 D76 3.08739 -0.00330 0.00024 -0.00725 -0.00696 3.08044 D77 3.05865 0.00035 0.00075 -0.01250 -0.01171 3.04694 D78 -0.04936 0.00030 0.00076 0.00111 0.00188 -0.04748 D79 0.00308 0.00458 -0.00004 0.02695 0.02681 0.02988 D80 -3.09412 0.00270 -0.00037 0.00551 0.00507 -3.08905 D81 3.14105 0.00185 -0.00044 0.02070 0.02023 -3.12191 D82 0.04385 -0.00003 -0.00077 -0.00074 -0.00151 0.04234 D83 3.12404 -0.00020 -0.00035 -0.00307 -0.00343 3.12061 D84 0.03445 -0.00061 -0.00032 -0.00181 -0.00213 0.03232 D85 0.01118 -0.00001 -0.00037 0.00882 0.00852 0.01970 D86 -3.07840 -0.00042 -0.00034 0.01009 0.00982 -3.06858 D87 3.13763 0.00016 -0.00039 -0.00445 -0.00483 3.13280 D88 -0.00467 0.00030 -0.00032 0.00143 0.00110 -0.00356 D89 0.05160 -0.00025 -0.00034 -0.00281 -0.00311 0.04848 D90 -3.09070 -0.00011 -0.00027 0.00307 0.00282 -3.08788 D91 -3.12110 0.00017 0.00031 0.00710 0.00742 -3.11368 D92 -0.00552 0.00000 -0.00009 0.00052 0.00043 -0.00509 D93 0.02118 0.00003 0.00024 0.00138 0.00163 0.02281 D94 3.13676 -0.00013 -0.00016 -0.00520 -0.00536 3.13140 D95 -0.00873 0.00007 0.00044 -0.00064 -0.00020 -0.00893 D96 3.13214 0.00021 0.00051 0.00536 0.00591 3.13805 D97 -3.10202 -0.00228 -0.00033 -0.02426 -0.02451 -3.12652 D98 -0.01181 -0.00012 0.00011 0.00060 0.00071 -0.01110 D99 -0.65046 -0.00096 -0.00060 -0.00834 -0.00884 -0.65930 D100 1.38209 0.00192 0.00002 0.00644 0.00660 1.38868 D101 -2.76529 0.00303 0.00122 0.02158 0.02268 -2.74261 D102 -2.75672 -0.00447 -0.00062 -0.00519 -0.00572 -2.76244 D103 -0.72417 -0.00159 -0.00001 0.00958 0.00971 -0.71446 D104 1.41164 -0.00048 0.00119 0.02473 0.02580 1.43744 D105 1.37438 -0.00295 -0.00102 -0.01894 -0.01986 1.35451 D106 -2.87626 -0.00007 -0.00041 -0.00416 -0.00443 -2.88069 D107 -0.74045 0.00104 0.00079 0.01098 0.01165 -0.72880 D108 -1.49023 0.00446 0.00430 0.06183 0.06612 -1.42411 D109 0.68544 0.00014 0.00393 0.06457 0.06851 0.75396 D110 2.86023 -0.00009 0.00415 0.07954 0.08368 2.94391 D111 1.84335 -0.00049 0.00196 0.02134 0.02260 1.86594 D112 -0.49445 -0.00032 -0.00391 -0.05585 -0.05902 -0.55348 D113 -2.46243 -0.00066 -0.00046 -0.01295 -0.01344 -2.47587 D114 1.31983 -0.00063 -0.00196 -0.06977 -0.07131 1.24851 D115 -2.84708 0.00020 -0.00060 -0.04146 -0.03975 -2.88683 D116 -0.90738 -0.00276 -0.00464 -0.10496 -0.10767 -1.01505 D117 -1.86861 -0.00007 -0.00413 -0.02736 -0.03295 -1.90156 D118 0.24767 0.00076 -0.00276 0.00094 -0.00139 0.24627 D119 2.18737 -0.00220 -0.00680 -0.06255 -0.06931 2.11806 D120 -0.95894 0.00029 -0.00307 -0.01633 -0.02045 -0.97938 D121 1.04710 -0.00193 -0.00267 -0.10042 -0.10049 0.94661 D122 -3.05477 -0.00094 -0.00268 -0.04747 -0.04947 -3.10425 D123 1.14888 -0.00047 -0.00091 -0.02857 -0.03283 1.11605 D124 -3.12828 -0.00269 -0.00050 -0.11266 -0.11287 3.04204 D125 -0.94696 -0.00171 -0.00051 -0.05971 -0.06186 -1.00882 D126 3.06283 -0.00033 -0.00708 -0.02560 -0.03484 3.02799 D127 -1.21432 -0.00255 -0.00667 -0.10969 -0.11488 -1.32921 D128 0.96699 -0.00157 -0.00668 -0.05674 -0.06387 0.90313 D129 -2.27460 -0.00003 -0.00037 0.01924 0.02135 -2.25326 D130 -0.29568 0.00126 -0.00209 0.01005 0.00746 -0.28822 D131 1.87965 0.00035 -0.00110 0.01331 0.01336 1.89301 D132 0.91469 -0.00111 0.00188 -0.02548 -0.02204 0.89265 D133 2.89362 0.00018 0.00016 -0.03466 -0.03593 2.85769 D134 -1.21424 -0.00073 0.00115 -0.03140 -0.03003 -1.24426 D135 -2.11777 -0.00734 0.00257 -0.12202 -0.11975 -2.23752 D136 -0.04117 -0.00803 0.00232 -0.12972 -0.12732 -0.16849 D137 2.05814 -0.00850 0.00209 -0.12971 -0.12784 1.93030 D138 0.96568 0.00262 -0.00343 0.09348 0.09033 1.05601 D139 3.04228 0.00193 -0.00368 0.08578 0.08276 3.12504 D140 -1.14160 0.00146 -0.00391 0.08579 0.08223 -1.05936 D141 3.03473 0.00031 -0.00011 0.00023 0.00028 3.03501 D142 -1.30570 -0.00140 -0.00289 -0.04465 -0.04704 -1.35274 D143 1.11110 0.00108 0.00313 0.04601 0.04849 1.15959 D144 -2.81422 -0.00073 -0.00129 -0.02952 -0.03069 -2.84491 D145 -0.73252 -0.00092 -0.00231 -0.04151 -0.04390 -0.77643 D146 1.38662 -0.00070 -0.00182 -0.03602 -0.03789 1.34873 D147 -1.14102 0.00072 0.00208 0.03631 0.03847 -1.10256 D148 0.97659 0.00084 0.00228 0.03853 0.04086 1.01746 D149 3.05431 0.00053 0.00106 0.02304 0.02398 3.07829 Item Value Threshold Converged? Maximum Force 0.038400 0.000450 NO RMS Force 0.006153 0.000300 NO Maximum Displacement 0.612669 0.001800 NO RMS Displacement 0.138179 0.001200 NO Predicted change in Energy=-1.235803D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:12:15 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.248789 14.535646 -0.500351 2 8 0 21.564939 14.078714 -0.010797 3 8 0 18.933254 14.118937 0.207317 4 8 0 20.029644 16.152797 -0.615108 5 6 0 20.834994 17.015542 -1.431473 6 1 0 20.606969 16.804895 -2.482100 7 1 0 21.905040 16.855440 -1.255423 8 6 0 20.470618 18.454434 -1.092309 9 1 0 20.835580 19.133436 -1.867197 10 8 0 19.012346 18.551050 -1.070109 11 6 0 18.589615 18.772624 0.243546 12 1 0 18.169697 19.776140 0.341599 13 7 0 17.440429 17.863810 0.557632 14 6 0 17.460757 16.521235 0.772422 15 1 0 18.361556 15.916624 0.670216 16 7 0 16.238604 16.037684 0.993657 17 6 0 15.351158 17.127651 0.812111 18 6 0 13.941482 17.277605 0.844300 19 8 0 13.040333 16.421207 0.952876 20 7 0 13.556809 18.620088 0.670854 21 1 0 12.552199 18.751823 0.670579 22 6 0 14.419353 19.679808 0.453123 23 7 0 13.863400 20.909208 0.297634 24 1 0 14.492625 21.677107 0.114150 25 1 0 12.872165 21.074925 0.329500 26 7 0 15.714408 19.529402 0.389769 27 6 0 16.132893 18.255510 0.565901 28 6 0 20.926518 19.001301 0.281770 29 1 0 21.902142 18.600656 0.578401 30 6 0 19.773870 18.558087 1.186926 31 1 0 19.882284 17.503326 1.452050 32 1 0 19.706656 19.171790 2.087014 33 8 0 20.928922 20.396527 0.260742 34 78 0 15.913381 14.100473 1.434524 35 7 0 17.653558 14.061426 2.539941 36 7 0 13.976305 14.127146 0.600107 37 7 0 15.628867 12.058273 1.913878 38 1 0 15.464112 11.502717 1.073088 39 1 0 16.451175 11.656905 2.365176 40 1 0 14.841860 11.914240 2.547518 41 1 0 13.285956 13.749290 1.251093 42 1 0 13.648328 15.108229 0.479712 43 1 0 13.910450 13.609447 -0.276994 44 1 0 17.600476 14.577336 3.418909 45 1 0 17.958872 13.111923 2.756395 46 1 0 18.474227 14.344775 1.871712 47 15 0 22.322100 21.098190 -0.447714 48 8 0 21.905086 21.633858 -1.770801 49 8 0 23.445894 20.157444 -0.151563 50 8 0 22.348756 22.343671 0.682726 51 6 0 23.487923 23.159915 0.560446 52 1 0 23.605652 23.743118 1.484697 53 1 0 24.404882 22.568309 0.425820 54 1 0 23.411314 23.864883 -0.282388 55 8 0 20.010570 14.154820 -2.099108 56 6 0 20.483628 12.882591 -2.500242 57 1 0 21.571268 12.796299 -2.396388 58 1 0 20.024903 12.065436 -1.922290 59 1 0 20.204303 12.740774 -3.548222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1294849 0.0529261 0.0407959 Leave Link 202 at Mon Dec 8 19:12:15 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4630.0552558749 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:12:15 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= 19306 NPrTT= 120500 LenC2= 14896 LenP2D= 49326. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.82D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 562 562 562 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:12:15 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:12:15 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.057152 -0.038973 -0.286533 Rot= 0.999991 -0.004157 -0.000304 -0.000546 Ang= -0.48 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30692955361 Leave Link 401 at Mon Dec 8 19:12:17 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.36783869390 DIIS: error= 8.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.36783869390 IErMin= 1 ErrMin= 8.05D-03 ErrMax= 8.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-02 BMatP= 9.63D-02 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.805 Goal= None Shift= 0.000 GapD= 1.805 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.24D-04 MaxDP=2.85D-02 OVMax= 4.81D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.24D-04 CP: 9.99D-01 E= -2465.42595604036 Delta-E= -0.058117346466 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.42595604036 IErMin= 2 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 9.63D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.324D-01 0.968D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.320D-01 0.968D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=1.53D-02 DE=-5.81D-02 OVMax= 2.24D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-04 CP: 1.00D+00 9.61D-01 E= -2465.42063844905 Delta-E= 0.005317591317 Rises=F Damp=F DIIS: error= 2.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.42595604036 IErMin= 2 ErrMin= 1.46D-03 ErrMax= 2.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 3.51D-03 IDIUse=3 WtCom= 1.60D-01 WtEn= 8.40D-01 Coeff-Com: -0.109D-01 0.645D+00 0.366D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.175D-02 0.690D+00 0.311D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=9.28D-03 DE= 5.32D-03 OVMax= 1.51D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.07D-05 CP: 9.99D-01 1.03D+00 5.05D-01 E= -2465.42906273741 Delta-E= -0.008424288359 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.42906273741 IErMin= 4 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: -0.667D-02 0.254D+00 0.752D-01 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.665D-02 0.253D+00 0.750D-01 0.678D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=3.24D-03 DE=-8.42D-03 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 9.99D-01 1.04D+00 4.45D-01 7.77D-01 E= -2465.42919147229 Delta-E= -0.000128734880 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.42919147229 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.231D-02 0.571D-01-0.873D-02 0.415D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.786D-01 0.921D+00 Coeff: -0.231D-02 0.570D-01-0.871D-02 0.415D+00 0.539D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=8.48D-04 DE=-1.29D-04 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.96D-06 CP: 9.99D-01 1.04D+00 4.47D-01 8.87D-01 6.65D-01 E= -2465.42921923471 Delta-E= -0.000027762427 Rises=F Damp=F DIIS: error= 6.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.42921923471 IErMin= 6 ErrMin= 6.25D-05 ErrMax= 6.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.189D-03-0.142D-01 0.154D+00 0.313D+00 0.548D+00 Coeff: -0.486D-03 0.189D-03-0.142D-01 0.154D+00 0.313D+00 0.548D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=2.97D-04 DE=-2.78D-05 OVMax= 6.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 9.99D-01 1.04D+00 4.51D-01 9.02D-01 7.63D-01 CP: 6.73D-01 E= -2465.42922253740 Delta-E= -0.000003302681 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.42922253740 IErMin= 7 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 4.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-05-0.789D-02-0.763D-02 0.401D-01 0.124D+00 0.346D+00 Coeff-Com: 0.506D+00 Coeff: 0.543D-05-0.789D-02-0.763D-02 0.401D-01 0.124D+00 0.346D+00 Coeff: 0.506D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.23D-04 DE=-3.30D-06 OVMax= 2.99D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.99D-01 1.04D+00 4.51D-01 9.12D-01 7.65D-01 CP: 7.62D-01 6.88D-01 E= -2465.42922318163 Delta-E= -0.000000644236 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.42922318163 IErMin= 8 ErrMin= 6.94D-06 ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 7.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-04-0.473D-02-0.281D-02 0.600D-02 0.367D-01 0.137D+00 Coeff-Com: 0.287D+00 0.541D+00 Coeff: 0.561D-04-0.473D-02-0.281D-02 0.600D-02 0.367D-01 0.137D+00 Coeff: 0.287D+00 0.541D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=4.53D-05 DE=-6.44D-07 OVMax= 8.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.42D-07 CP: 9.99D-01 1.04D+00 4.52D-01 9.12D-01 7.75D-01 CP: 7.77D-01 7.76D-01 8.15D-01 E= -2465.42922324279 Delta-E= -0.000000061160 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.42922324279 IErMin= 9 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.129D-02-0.240D-03-0.354D-02-0.800D-03 0.171D-01 Coeff-Com: 0.750D-01 0.301D+00 0.613D+00 Coeff: 0.296D-04-0.129D-02-0.240D-03-0.354D-02-0.800D-03 0.171D-01 Coeff: 0.750D-01 0.301D+00 0.613D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=2.99D-05 DE=-6.12D-08 OVMax= 4.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 9.99D-01 1.04D+00 4.52D-01 9.13D-01 7.79D-01 CP: 7.91D-01 7.96D-01 9.30D-01 8.52D-01 E= -2465.42922325221 Delta-E= -0.000000009423 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.42922325221 IErMin=10 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05 0.346D-03 0.513D-03-0.346D-02-0.910D-02-0.219D-01 Coeff-Com: -0.216D-01 0.538D-01 0.382D+00 0.619D+00 Coeff: 0.558D-05 0.346D-03 0.513D-03-0.346D-02-0.910D-02-0.219D-01 Coeff: -0.216D-01 0.538D-01 0.382D+00 0.619D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.51D-05 DE=-9.42D-09 OVMax= 2.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 9.99D-01 1.04D+00 4.52D-01 9.14D-01 7.80D-01 CP: 7.95D-01 8.16D-01 9.80D-01 9.83D-01 7.11D-01 E= -2465.42922325470 Delta-E= -0.000000002485 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.42922325470 IErMin=11 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-06 0.365D-03 0.320D-03-0.151D-02-0.505D-02-0.144D-01 Coeff-Com: -0.215D-01-0.788D-02 0.136D+00 0.333D+00 0.581D+00 Coeff: -0.507D-06 0.365D-03 0.320D-03-0.151D-02-0.505D-02-0.144D-01 Coeff: -0.215D-01-0.788D-02 0.136D+00 0.333D+00 0.581D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=4.04D-06 DE=-2.48D-09 OVMax= 6.43D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 9.99D-01 1.04D+00 4.52D-01 9.14D-01 7.81D-01 CP: 7.96D-01 8.20D-01 9.91D-01 1.01D+00 7.90D-01 CP: 7.51D-01 E= -2465.42922325497 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.42922325497 IErMin=12 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.877D-06 0.157D-03 0.110D-03-0.396D-03-0.163D-02-0.511D-02 Coeff-Com: -0.894D-02-0.981D-02 0.299D-01 0.109D+00 0.321D+00 0.565D+00 Coeff: -0.877D-06 0.157D-03 0.110D-03-0.396D-03-0.163D-02-0.511D-02 Coeff: -0.894D-02-0.981D-02 0.299D-01 0.109D+00 0.321D+00 0.565D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=9.47D-07 DE=-2.74D-10 OVMax= 1.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.77D-09 CP: 9.99D-01 1.04D+00 4.52D-01 9.14D-01 7.81D-01 CP: 7.96D-01 8.20D-01 9.94D-01 1.02D+00 8.01D-01 CP: 8.26D-01 7.55D-01 E= -2465.42922325528 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.42922325528 IErMin=13 ErrMin= 4.22D-08 ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-06 0.401D-04 0.214D-04-0.459D-04-0.298D-03-0.105D-02 Coeff-Com: -0.231D-02-0.408D-02 0.888D-03 0.206D-01 0.105D+00 0.276D+00 Coeff-Com: 0.605D+00 Coeff: -0.381D-06 0.401D-04 0.214D-04-0.459D-04-0.298D-03-0.105D-02 Coeff: -0.231D-02-0.408D-02 0.888D-03 0.206D-01 0.105D+00 0.276D+00 Coeff: 0.605D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=2.88D-07 DE=-3.06D-10 OVMax= 4.64D-07 SCF Done: E(RB3LYP) = -2465.42922326 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0385 KE= 2.374065162837D+03 PE=-1.503100538346D+04 EE= 5.561455741493D+03 Leave Link 502 at Mon Dec 8 19:12:51 2025, MaxMem= 4026531840 cpu: 828.5 elap: 34.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:12:51 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= 19306 NPrTT= 120500 LenC2= 14896 LenP2D= 49326. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:12:52 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:12:52 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:13:00 2025, MaxMem= 4026531840 cpu: 206.9 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.37032027D+01-7.73870046D+00 4.30721258D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.024870613 0.000793901 -0.018571616 2 8 0.011587773 -0.002461099 0.007009944 3 8 0.006553711 0.000093471 0.015812046 4 8 0.006345804 -0.002666695 0.003842315 5 6 0.001432610 0.000514208 -0.001492105 6 1 0.000402358 -0.000523280 0.000412359 7 1 -0.000319733 -0.001903292 0.000245457 8 6 -0.001836231 -0.000569426 -0.001538955 9 1 -0.000738393 -0.000825123 -0.001560108 10 8 0.000497962 0.003081364 0.002880043 11 6 0.001068839 0.000888299 0.000089209 12 1 -0.000977523 -0.000205724 0.000283325 13 7 -0.002227255 -0.004199982 -0.003022331 14 6 0.002287780 0.008318511 0.000158699 15 1 -0.004996975 0.000330604 0.000342507 16 7 -0.005026848 0.013547142 -0.011012359 17 6 0.007294558 -0.007593477 0.007279445 18 6 -0.001878223 0.006436751 -0.001671560 19 8 -0.004211321 0.013410785 0.003247943 20 7 0.002420963 -0.002728349 0.000551445 21 1 -0.000832064 0.000935908 -0.000295538 22 6 -0.011761293 0.003797554 -0.000310789 23 7 0.005480241 -0.005709483 0.001075707 24 1 -0.000454656 0.001033561 -0.000259749 25 1 -0.001035392 0.000922073 -0.000242356 26 7 0.006596095 -0.005971526 0.000472645 27 6 -0.002369684 0.013178559 -0.000822014 28 6 -0.001098965 -0.007140694 0.000222903 29 1 -0.000298073 -0.000097914 -0.000036978 30 6 0.001019340 0.001440689 -0.000250631 31 1 0.000153191 0.000567837 0.000202778 32 1 -0.000019108 0.000350663 0.000372490 33 8 0.002004277 0.003588623 0.000615529 34 78 -0.018167319 -0.007794323 0.014078421 35 7 0.028682761 -0.001757432 -0.017865662 36 7 0.012436322 -0.017504711 -0.007191162 37 7 0.000120709 0.000926600 -0.002160533 38 1 0.000158200 -0.000893634 -0.000744437 39 1 0.000256981 -0.001557010 0.000076634 40 1 -0.000456982 -0.000652707 0.000563892 41 1 0.001621834 -0.002942843 -0.000396651 42 1 -0.002956653 0.000709096 0.000221121 43 1 -0.000883740 0.000390069 -0.001268092 44 1 0.002665834 0.003453051 -0.002546413 45 1 -0.002423928 -0.001585375 0.005065479 46 1 -0.015517351 -0.003180645 0.003122326 47 15 -0.016476043 0.007826972 0.028509123 48 8 0.004042763 -0.000207914 -0.014714227 49 8 0.008453898 -0.004556152 -0.008727760 50 8 -0.000415229 -0.005993045 -0.005807842 51 6 0.008382527 0.007312468 0.001943871 52 1 -0.002145987 -0.000293706 -0.000259855 53 1 -0.000762039 -0.000863204 0.000117576 54 1 -0.001315116 -0.000739598 -0.000209806 55 8 0.003120131 0.002623181 0.007834796 56 6 0.001756530 -0.007839032 -0.003394048 57 1 -0.000050621 0.001392211 0.000007326 58 1 -0.000757568 0.001421442 0.000843634 59 1 0.000436931 0.001671804 -0.001127409 ------------------------------------------------------------------- Cartesian Forces: Max 0.028682761 RMS 0.006515674 Leave Link 716 at Mon Dec 8 19:13:01 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 0.060611408 RMS 0.009231199 Search for a local minimum. Step number 9 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92312D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 9.55D-03 DEPred=-1.24D-02 R=-7.73D-01 Trust test=-7.73D-01 RLast= 6.49D-01 DXMaxT set to 1.78D-01 ITU= -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00231 0.00235 0.00256 Eigenvalues --- 0.00260 0.00301 0.00537 0.00645 0.00673 Eigenvalues --- 0.00798 0.00847 0.01041 0.01099 0.01146 Eigenvalues --- 0.01395 0.01474 0.01643 0.01770 0.01851 Eigenvalues --- 0.01938 0.02133 0.02227 0.02292 0.02408 Eigenvalues --- 0.02682 0.02764 0.02768 0.03025 0.03218 Eigenvalues --- 0.03325 0.03398 0.03564 0.03766 0.03812 Eigenvalues --- 0.03977 0.04026 0.04105 0.04227 0.04257 Eigenvalues --- 0.04473 0.04940 0.05228 0.05682 0.05755 Eigenvalues --- 0.05882 0.06256 0.06323 0.06538 0.07408 Eigenvalues --- 0.07711 0.08083 0.08933 0.09570 0.09597 Eigenvalues --- 0.10009 0.10095 0.10683 0.11078 0.11377 Eigenvalues --- 0.11836 0.13310 0.13636 0.13883 0.14789 Eigenvalues --- 0.15194 0.15338 0.15746 0.15898 0.15940 Eigenvalues --- 0.15954 0.15972 0.15980 0.15982 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16021 Eigenvalues --- 0.16124 0.16346 0.16518 0.16977 0.17659 Eigenvalues --- 0.17842 0.17951 0.18996 0.20159 0.20388 Eigenvalues --- 0.21346 0.22246 0.23472 0.23592 0.23845 Eigenvalues --- 0.24241 0.24811 0.24916 0.24955 0.24986 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25023 Eigenvalues --- 0.25650 0.26637 0.27742 0.28369 0.28588 Eigenvalues --- 0.31391 0.33167 0.33620 0.34067 0.34184 Eigenvalues --- 0.34190 0.34201 0.34286 0.34313 0.34360 Eigenvalues --- 0.34386 0.34404 0.34590 0.34605 0.34722 Eigenvalues --- 0.34875 0.35040 0.35923 0.36053 0.36588 Eigenvalues --- 0.37519 0.38565 0.40138 0.40937 0.42304 Eigenvalues --- 0.42358 0.42933 0.43239 0.43307 0.43472 Eigenvalues --- 0.43501 0.43653 0.43723 0.43768 0.43966 Eigenvalues --- 0.44298 0.44433 0.45183 0.46691 0.48908 Eigenvalues --- 0.49002 0.50084 0.51041 0.53648 0.56094 Eigenvalues --- 0.58490 0.60669 0.61891 0.62930 0.65646 Eigenvalues --- 0.66176 0.67768 0.73373 0.90058 0.96647 Eigenvalues --- 4.86815 RFO step: Lambda=-8.70628326D-03 EMin= 2.24484295D-03 Quartic linear search produced a step of -0.67732. Iteration 1 RMS(Cart)= 0.17271935 RMS(Int)= 0.00236086 Iteration 2 RMS(Cart)= 0.00684063 RMS(Int)= 0.00041477 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00041475 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041475 ITry= 1 IFail=0 DXMaxC= 6.92D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79060 0.01341 0.00900 0.01118 0.02019 2.81078 R2 2.93064 0.00163 -0.01017 -0.00353 -0.01370 2.91695 R3 3.09152 0.00257 -0.00178 -0.00014 -0.00192 3.08960 R4 3.13820 -0.00448 -0.02485 0.00353 -0.02133 3.11687 R5 2.71185 0.00765 -0.00438 0.00086 -0.00351 2.70834 R6 2.07025 -0.00038 -0.00031 -0.00037 -0.00068 2.06957 R7 2.07149 0.00000 -0.00080 0.00153 0.00073 2.07222 R8 2.87724 0.00531 0.01961 -0.02300 -0.00339 2.87384 R9 2.06551 0.00035 -0.00055 0.00135 0.00080 2.06630 R10 2.76210 0.00023 -0.00687 0.00718 0.00031 2.76241 R11 2.92450 -0.00143 0.00344 -0.00747 -0.00403 2.92047 R12 2.64122 -0.01014 0.00938 -0.01053 -0.00116 2.64006 R13 2.06404 0.00021 0.00257 -0.00351 -0.00094 2.06310 R14 2.83158 -0.00088 -0.00119 0.00220 0.00101 2.83259 R15 2.88977 0.00366 -0.00170 0.00317 0.00145 2.89122 R16 2.56965 -0.01691 -0.00170 -0.00903 -0.01075 2.55890 R17 2.57942 -0.00280 0.00275 0.00611 0.00883 2.58825 R18 2.05923 -0.00435 -0.00111 -0.01244 -0.01355 2.04568 R19 2.51868 -0.00412 0.00785 -0.00782 0.00005 2.51872 R20 2.67818 0.01974 -0.01345 0.00057 -0.01286 2.66533 R21 3.80437 0.02829 0.10597 0.02253 0.12850 3.93287 R22 2.67962 0.01413 0.00690 0.00224 0.00914 2.68877 R23 2.63466 0.01595 0.00578 0.00208 0.00787 2.64252 R24 2.35821 -0.00588 -0.00314 -0.00206 -0.00520 2.35300 R25 2.65929 -0.00166 0.00173 0.00023 0.00196 2.66126 R26 1.91469 0.00095 0.00113 -0.00008 0.00104 1.91573 R27 2.61466 -0.00627 -0.00602 -0.00031 -0.00634 2.60831 R28 2.56661 -0.00510 -0.00423 -0.00343 -0.00767 2.55894 R29 2.46665 0.00006 0.00565 0.00203 0.00766 2.47431 R30 1.90784 0.00055 0.00056 -0.00052 0.00003 1.90787 R31 1.90011 0.00116 0.00154 -0.00023 0.00131 1.90142 R32 2.55564 -0.00614 -0.00773 -0.00212 -0.00986 2.54579 R33 2.07039 -0.00024 -0.00233 0.00108 -0.00125 2.06914 R34 2.89341 0.00346 0.00403 -0.00991 -0.00587 2.88754 R35 2.63690 0.00605 0.01312 0.00074 0.01387 2.65076 R36 2.06540 -0.00048 -0.00339 0.00564 0.00225 2.06765 R37 2.06258 0.00051 0.00062 -0.00079 -0.00017 2.06241 R38 3.23755 0.00048 -0.04340 0.01330 -0.03010 3.20745 R39 3.89654 0.00480 0.02132 0.01009 0.03139 3.92794 R40 3.98603 -0.00620 -0.00755 0.00376 -0.00377 3.98226 R41 4.00038 0.00158 -0.00252 0.00939 0.00687 4.00725 R42 1.92860 -0.00059 0.00181 -0.00118 0.00063 1.92923 R43 1.92866 0.00182 -0.00105 0.00244 0.00138 1.93004 R44 2.07036 -0.01435 -0.03434 0.01260 -0.02174 2.04862 R45 1.93006 -0.00026 -0.00019 0.00076 0.00057 1.93063 R46 1.96803 0.00157 0.00026 -0.00490 -0.00464 1.96339 R47 1.92868 0.00095 0.00114 -0.00036 0.00078 1.92947 R48 1.92966 0.00107 0.00209 0.00076 0.00286 1.93252 R49 1.92804 0.00085 0.00238 0.00070 0.00308 1.93112 R50 1.92866 0.00079 0.00200 0.00127 0.00327 1.93193 R51 2.81017 0.01188 0.01559 0.00971 0.02530 2.83547 R52 2.82552 0.00749 0.01176 0.00584 0.01760 2.84311 R53 3.17892 -0.00320 -0.04322 0.01004 -0.03318 3.14573 R54 2.65835 0.00637 0.01471 0.00310 0.01782 2.67616 R55 2.07717 -0.00060 -0.00431 0.00043 -0.00388 2.07330 R56 2.07778 -0.00019 -0.00340 0.00014 -0.00326 2.07452 R57 2.08146 -0.00022 -0.00359 0.00002 -0.00357 2.07789 R58 2.67465 0.00452 0.01199 -0.00132 0.01066 2.68531 R59 2.07112 -0.00016 -0.00107 -0.00072 -0.00179 2.06933 R60 2.08059 -0.00030 -0.00340 -0.00049 -0.00389 2.07670 R61 2.06698 0.00075 -0.00040 -0.00026 -0.00065 2.06633 A1 2.11955 -0.01107 -0.01974 0.00515 -0.01483 2.10472 A2 2.03589 -0.00844 -0.00786 -0.01917 -0.02711 2.00878 A3 1.95633 0.00171 -0.00169 -0.00002 -0.00188 1.95445 A4 1.75584 -0.00016 0.00273 0.00192 0.00458 1.76042 A5 1.82968 0.01720 0.02658 0.01610 0.04258 1.87226 A6 1.71120 0.00563 0.00735 -0.00331 0.00400 1.71519 A7 2.16399 0.01786 -0.00016 -0.01416 -0.01432 2.14967 A8 1.88931 0.01445 -0.00396 0.01345 0.00972 1.89903 A9 1.94835 -0.00504 -0.01562 0.01020 -0.00544 1.94291 A10 1.88297 -0.01726 0.01488 -0.01863 -0.00371 1.87926 A11 1.90616 -0.00224 0.00100 -0.00360 -0.00256 1.90360 A12 1.92360 0.00837 0.00937 -0.01071 -0.00127 1.92232 A13 1.91332 0.00196 -0.00554 0.00894 0.00332 1.91663 A14 1.92756 0.01159 -0.00344 -0.00806 -0.01155 1.91601 A15 1.88033 0.01463 0.01781 0.00752 0.02547 1.90581 A16 2.05018 -0.02997 -0.01677 -0.00023 -0.01720 2.03298 A17 1.87846 -0.01086 -0.00291 -0.00139 -0.00426 1.87420 A18 1.88765 0.01066 0.01282 -0.00391 0.00886 1.89651 A19 1.83078 0.00416 -0.00681 0.00689 0.00011 1.83089 A20 1.90341 -0.00064 0.01102 -0.00760 0.00343 1.90684 A21 1.92443 0.01420 0.00729 -0.00475 0.00258 1.92701 A22 1.91009 -0.02569 -0.02008 0.02771 0.00754 1.91763 A23 1.90007 -0.00216 -0.00580 -0.00198 -0.00797 1.89210 A24 1.81685 0.00030 0.00388 -0.01685 -0.01296 1.80389 A25 1.95115 -0.01029 -0.00883 0.01026 0.00153 1.95268 A26 1.96009 0.02350 0.02373 -0.01416 0.00966 1.96975 A27 2.24015 -0.01582 0.00761 -0.01127 -0.00376 2.23639 A28 2.16746 0.01460 -0.00602 0.00815 0.00204 2.16950 A29 1.87203 0.00096 -0.00136 0.00448 0.00314 1.87516 A30 2.14761 -0.00514 -0.00197 -0.00534 -0.00740 2.14021 A31 1.95058 0.01442 0.00417 0.00294 0.00723 1.95781 A32 2.18008 -0.00982 -0.00244 0.00341 0.00091 2.18099 A33 1.84824 -0.00760 -0.00471 -0.00236 -0.00694 1.84130 A34 2.13364 -0.05301 -0.00765 -0.00309 -0.01086 2.12278 A35 2.30091 0.06061 0.01155 0.00677 0.01820 2.31911 A36 2.34750 0.02529 -0.00046 -0.00126 -0.00180 2.34570 A37 1.86887 -0.00750 0.00869 0.00389 0.01269 1.88156 A38 2.06676 -0.01776 -0.00819 -0.00276 -0.01099 2.05576 A39 2.27482 0.01152 0.00285 -0.00494 -0.00211 2.27271 A40 1.94963 0.00626 0.00282 -0.00180 0.00103 1.95066 A41 2.05784 -0.01772 -0.00536 0.00687 0.00149 2.05933 A42 1.97698 -0.00121 0.00319 -0.00304 0.00015 1.97712 A43 2.18909 0.00400 0.00098 0.00461 0.00560 2.19470 A44 2.11587 -0.00281 -0.00413 -0.00156 -0.00569 2.11018 A45 2.04442 0.00379 0.00608 0.00827 0.01436 2.05878 A46 2.13873 -0.00271 -0.00149 -0.00308 -0.00457 2.13416 A47 2.10002 -0.00108 -0.00459 -0.00519 -0.00977 2.09025 A48 2.04224 0.00080 0.00248 0.00246 0.00494 2.04718 A49 2.15206 0.00033 0.00452 -0.00112 0.00340 2.15547 A50 2.08842 -0.00114 -0.00688 -0.00150 -0.00837 2.08005 A51 1.99241 0.00257 0.00082 -0.00087 -0.00006 1.99234 A52 1.88182 0.00042 -0.00516 -0.00978 -0.01483 1.86699 A53 2.17237 -0.00813 -0.00028 0.00580 0.00552 2.17789 A54 2.22876 0.00765 0.00500 0.00417 0.00919 2.23795 A55 1.95358 0.00016 0.00080 0.00397 0.00470 1.95827 A56 1.77301 -0.00964 0.00758 -0.00733 0.00017 1.77317 A57 1.91820 0.00643 0.00222 -0.00460 -0.00228 1.91592 A58 1.98718 0.00121 -0.00722 0.01631 0.00909 1.99627 A59 1.94786 -0.00187 -0.00598 0.00264 -0.00333 1.94453 A60 1.87511 0.00360 0.00400 -0.01278 -0.00871 1.86640 A61 1.74943 0.00191 0.00096 0.00138 0.00247 1.75190 A62 1.94105 0.00205 -0.00155 0.00441 0.00305 1.94410 A63 1.96294 -0.00299 0.01132 -0.01206 -0.00055 1.96239 A64 1.92632 -0.00332 -0.02404 0.02279 -0.00126 1.92506 A65 1.95100 0.00214 0.01662 -0.02028 -0.00350 1.94750 A66 1.92697 0.00027 -0.00390 0.00399 -0.00007 1.92690 A67 2.00109 0.00606 0.01531 0.00270 0.01801 2.01910 A68 1.57008 -0.02253 0.02017 -0.01426 0.00813 1.57821 A69 1.62037 0.03490 0.00531 0.00140 0.00804 1.62841 A70 1.54456 0.00654 -0.01217 0.01078 -0.00096 1.54359 A71 1.54914 -0.01848 -0.01590 0.00057 -0.01584 1.53330 A72 1.99133 0.00244 -0.01905 0.02055 0.00189 1.99322 A73 1.96469 0.00182 0.00314 -0.00435 -0.00199 1.96270 A74 1.87579 -0.01058 0.02393 -0.00544 0.01955 1.89534 A75 1.87884 -0.00205 -0.00693 0.00028 -0.00791 1.87093 A76 2.01919 0.00172 -0.02210 0.00223 -0.01832 2.00088 A77 1.71720 0.00754 0.02600 -0.01922 0.00663 1.72383 A78 1.94326 -0.00247 -0.00272 0.00048 -0.00203 1.94123 A79 1.92501 0.00241 -0.00089 0.00683 0.00593 1.93095 A80 1.97447 0.00188 0.00558 -0.00420 0.00113 1.97561 A81 1.78169 -0.00193 0.00945 -0.00385 0.00597 1.78767 A82 1.89282 0.00115 -0.00566 0.00160 -0.00407 1.88875 A83 1.93711 -0.00150 -0.00566 -0.00083 -0.00680 1.93031 A84 1.93916 -0.00033 0.00039 0.00010 0.00047 1.93963 A85 1.95126 0.00217 0.01296 -0.00225 0.01075 1.96201 A86 1.96099 0.00001 -0.00169 0.00532 0.00363 1.96462 A87 1.85482 -0.00013 -0.00297 -0.00410 -0.00707 1.84775 A88 1.88599 -0.00150 -0.00356 0.00197 -0.00164 1.88435 A89 1.86645 -0.00033 -0.00594 -0.00146 -0.00735 1.85910 A90 1.86232 0.00304 0.01948 -0.00327 0.01638 1.87870 A91 1.84586 0.00487 0.01949 0.00308 0.02270 1.86855 A92 1.60903 0.00418 0.02105 -0.00596 0.01532 1.62435 A93 2.23145 -0.01374 -0.06566 -0.00559 -0.07120 2.16025 A94 1.91308 0.00249 0.01230 0.00265 0.01524 1.92831 A95 1.89739 0.00492 0.01917 0.00812 0.02751 1.92490 A96 1.96494 0.00911 0.03135 0.00829 0.03964 2.00458 A97 1.89811 -0.00206 -0.01292 -0.00204 -0.01495 1.88317 A98 1.95388 -0.00056 -0.01083 0.00007 -0.01073 1.94315 A99 1.96228 -0.00175 -0.01478 -0.00172 -0.01646 1.94582 A100 1.87456 0.00202 0.01916 0.00089 0.02007 1.89463 A101 1.88733 0.00113 0.01004 0.00088 0.01095 1.89828 A102 1.88461 0.00147 0.01094 0.00208 0.01305 1.89766 A103 2.01644 0.00627 0.02114 0.00346 0.02460 2.04103 A104 1.95584 -0.00145 -0.01213 -0.00185 -0.01398 1.94186 A105 1.95963 -0.00164 -0.00574 -0.00708 -0.01285 1.94678 A106 1.87835 -0.00131 -0.00773 -0.00231 -0.01005 1.86831 A107 1.88104 0.00183 0.00862 0.00505 0.01364 1.89468 A108 1.91135 0.00048 0.00182 0.00284 0.00467 1.91601 A109 1.87582 0.00227 0.01605 0.00376 0.01978 1.89560 A110 3.16952 0.01642 -0.01059 0.00197 -0.00781 3.16171 A111 3.09370 -0.01195 -0.02807 0.01135 -0.01681 3.07690 A112 3.13728 -0.00270 -0.02939 0.01045 -0.01938 3.11790 A113 2.98966 0.01998 0.14229 -0.00516 0.13729 3.12695 D1 1.03823 -0.00265 0.00399 0.00723 0.01119 1.04942 D2 -2.91587 -0.02378 -0.02530 0.00174 -0.02348 -2.93935 D3 -1.05138 -0.00462 0.00477 0.01805 0.02276 -1.02862 D4 0.69129 0.00180 0.01301 -0.00034 0.01277 0.70406 D5 -1.64076 0.00110 0.01858 -0.02019 -0.00171 -1.64247 D6 2.83991 -0.00403 0.00736 -0.02455 -0.01719 2.82273 D7 1.22086 0.00149 -0.00277 -0.00176 -0.00461 1.21625 D8 -0.87766 -0.00206 0.00780 -0.01231 -0.00440 -0.88207 D9 -2.98091 0.00982 0.01467 -0.01745 -0.00281 -2.98372 D10 -2.86111 -0.01663 -0.01677 -0.02791 -0.04456 -2.90566 D11 -0.81399 -0.01473 -0.01172 -0.02963 -0.04132 -0.85531 D12 1.24659 -0.01740 -0.01803 -0.01513 -0.03311 1.21347 D13 -0.80160 -0.00468 -0.00707 -0.02868 -0.03575 -0.83735 D14 1.24551 -0.00278 -0.00201 -0.03040 -0.03251 1.21300 D15 -2.97709 -0.00545 -0.00832 -0.01590 -0.02430 -3.00140 D16 1.29700 -0.00097 -0.00349 -0.03418 -0.03761 1.25938 D17 -2.93907 0.00093 0.00156 -0.03590 -0.03438 -2.97345 D18 -0.87849 -0.00173 -0.00475 -0.02140 -0.02617 -0.90467 D19 1.94862 -0.03092 -0.00754 0.01812 0.01074 1.95936 D20 -2.25585 -0.01520 -0.00348 0.01192 0.00856 -2.24729 D21 -0.24849 -0.00589 0.00660 0.01013 0.01682 -0.23168 D22 0.61837 -0.00120 -0.02074 0.00338 -0.01732 0.60105 D23 -1.50823 0.00309 -0.01714 -0.01348 -0.03056 -1.53879 D24 2.79314 0.00124 -0.02628 0.00626 -0.01995 2.77319 D25 -1.57692 -0.00308 -0.01409 0.01803 0.00395 -1.57297 D26 2.57966 0.00120 -0.01049 0.00117 -0.00929 2.57037 D27 0.59785 -0.00064 -0.01963 0.02091 0.00132 0.59917 D28 2.70531 0.00258 -0.01308 0.01801 0.00483 2.71014 D29 0.57871 0.00687 -0.00948 0.00115 -0.00841 0.57030 D30 -1.40310 0.00503 -0.01861 0.02089 0.00220 -1.40090 D31 1.95529 -0.00504 -0.01042 -0.00917 -0.01949 1.93580 D32 -2.33943 -0.01127 -0.01312 -0.01646 -0.02940 -2.36883 D33 -0.19112 0.00004 -0.00024 -0.01758 -0.01779 -0.20891 D34 1.27001 -0.01973 0.01224 -0.09874 -0.08643 1.18358 D35 -1.76940 -0.01604 0.00880 -0.11857 -0.10960 -1.87900 D36 -2.95615 -0.01519 0.01329 -0.10017 -0.08685 -3.04300 D37 0.28762 -0.01150 0.00984 -0.12000 -0.11001 0.17761 D38 -0.84229 -0.01472 0.01831 -0.10606 -0.08802 -0.93031 D39 2.40148 -0.01103 0.01486 -0.12589 -0.11119 2.29029 D40 0.54793 0.00606 -0.00713 0.01962 0.01247 0.56040 D41 -1.48908 0.00804 0.02037 -0.00893 0.01139 -1.47768 D42 2.62253 0.00836 0.01813 -0.00847 0.00956 2.63209 D43 -1.58237 -0.00361 -0.00666 0.02025 0.01368 -1.56868 D44 2.66381 -0.00164 0.02084 -0.00830 0.01261 2.67642 D45 0.49223 -0.00132 0.01860 -0.00784 0.01077 0.50300 D46 2.66599 -0.01255 -0.02127 0.04401 0.02275 2.68874 D47 0.62897 -0.01057 0.00623 0.01546 0.02168 0.65065 D48 -1.54260 -0.01025 0.00399 0.01591 0.01984 -1.52276 D49 -0.07452 -0.00023 0.01077 -0.00822 0.00247 -0.07205 D50 -3.11438 0.00580 0.01325 -0.01894 -0.00560 -3.11998 D51 2.97860 -0.00257 0.01344 0.00930 0.02254 3.00114 D52 -0.06126 0.00346 0.01593 -0.00142 0.01448 -0.04678 D53 3.07425 -0.00221 0.00563 0.00788 0.01366 3.08790 D54 -0.08909 -0.00498 -0.00832 0.01682 0.00857 -0.08052 D55 0.01652 0.00189 0.00229 -0.00750 -0.00509 0.01143 D56 3.13636 -0.00088 -0.01167 0.00143 -0.01017 3.12619 D57 0.07856 -0.00784 -0.02689 0.00919 -0.01761 0.06095 D58 -3.09005 -0.00626 -0.04476 0.05414 0.00877 -3.08128 D59 -2.95904 -0.00204 -0.02439 -0.00116 -0.02534 -2.98437 D60 0.15554 -0.00047 -0.04226 0.04379 0.00104 0.15658 D61 3.08890 0.00652 0.02182 0.00017 0.02211 3.11101 D62 -0.06528 0.00960 0.02730 -0.01348 0.01377 -0.05151 D63 -0.02202 0.00742 0.04305 -0.05062 -0.00781 -0.02984 D64 3.10699 0.01050 0.04853 -0.06426 -0.01616 3.09083 D65 0.64146 -0.01291 -0.08536 0.09497 0.00978 0.65125 D66 -2.65180 0.00722 0.05957 0.08921 0.14836 -2.50345 D67 -2.53501 -0.01284 -0.10927 0.15277 0.04382 -2.49119 D68 0.45491 0.00728 0.03566 0.14701 0.18239 0.63731 D69 -1.59389 -0.00133 0.00695 0.03079 0.03777 -1.55612 D70 0.46939 -0.00368 0.00476 0.02722 0.03207 0.50147 D71 2.56439 -0.00487 0.01540 0.02351 0.03879 2.60318 D72 1.51971 0.00295 -0.03993 0.09923 0.05939 1.57910 D73 -2.70019 0.00060 -0.04212 0.09566 0.05369 -2.64650 D74 -0.60519 -0.00059 -0.03149 0.09195 0.06041 -0.54478 D75 -0.10833 0.00501 0.01392 -0.00515 0.00869 -0.09964 D76 3.08044 0.00386 0.00471 -0.00861 -0.00394 3.07650 D77 3.04694 0.00156 0.00793 0.00965 0.01754 3.06448 D78 -0.04748 0.00041 -0.00128 0.00619 0.00491 -0.04257 D79 0.02988 -0.00692 -0.01816 0.01295 -0.00513 0.02475 D80 -3.08905 -0.00377 -0.00343 0.00362 0.00027 -3.08878 D81 -3.12191 -0.00407 -0.01370 0.00189 -0.01183 -3.13374 D82 0.04234 -0.00092 0.00102 -0.00744 -0.00643 0.03591 D83 3.12061 0.00048 0.00232 -0.00121 0.00111 3.12172 D84 0.03232 0.00089 0.00144 -0.00143 -0.00002 0.03231 D85 0.01970 -0.00130 -0.00577 -0.00387 -0.00970 0.01000 D86 -3.06858 -0.00088 -0.00665 -0.00410 -0.01083 -3.07941 D87 3.13280 -0.00041 0.00327 -0.00381 -0.00053 3.13227 D88 -0.00356 -0.00095 -0.00075 -0.00323 -0.00399 -0.00755 D89 0.04848 -0.00003 0.00211 -0.00403 -0.00193 0.04655 D90 -3.08788 -0.00057 -0.00191 -0.00345 -0.00539 -3.09328 D91 -3.11368 -0.00017 -0.00502 0.00345 -0.00159 -3.11527 D92 -0.00509 -0.00037 -0.00029 -0.00221 -0.00251 -0.00760 D93 0.02281 0.00035 -0.00110 0.00288 0.00180 0.02460 D94 3.13140 0.00015 0.00363 -0.00277 0.00087 3.13227 D95 -0.00893 0.00029 0.00014 0.00259 0.00276 -0.00618 D96 3.13805 -0.00028 -0.00400 0.00316 -0.00083 3.13722 D97 -3.12652 0.00379 0.01660 -0.00790 0.00873 -3.11779 D98 -0.01110 0.00030 -0.00048 0.00268 0.00222 -0.00888 D99 -0.65930 -0.00594 0.00599 -0.00968 -0.00376 -0.66306 D100 1.38868 -0.00394 -0.00447 0.00504 0.00047 1.38916 D101 -2.74261 -0.00447 -0.01536 0.01230 -0.00299 -2.74560 D102 -2.76244 -0.00062 0.00387 -0.01794 -0.01413 -2.77657 D103 -0.71446 0.00138 -0.00658 -0.00321 -0.00990 -0.72436 D104 1.43744 0.00085 -0.01748 0.00405 -0.01336 1.42408 D105 1.35451 -0.00172 0.01345 -0.02287 -0.00946 1.34505 D106 -2.88069 0.00028 0.00300 -0.00814 -0.00523 -2.88592 D107 -0.72880 -0.00025 -0.00789 -0.00088 -0.00869 -0.73749 D108 -1.42411 -0.00275 -0.04478 0.07780 0.03300 -1.39111 D109 0.75396 0.00083 -0.04641 0.08145 0.03502 0.78898 D110 2.94391 0.00367 -0.05668 0.09479 0.03814 2.98205 D111 1.86594 -0.00591 -0.01530 -0.01627 -0.03136 1.83458 D112 -0.55348 0.00579 0.03998 -0.00891 0.03091 -0.52257 D113 -2.47587 -0.00139 0.00910 -0.01600 -0.00695 -2.48282 D114 1.24851 0.00019 0.04830 -0.12266 -0.07319 1.17532 D115 -2.88683 0.00082 0.02692 -0.10962 -0.08396 -2.97079 D116 -1.01505 0.00488 0.07293 -0.13711 -0.06652 -1.08157 D117 -1.90156 -0.00442 0.02232 -0.11278 -0.08865 -1.99022 D118 0.24627 -0.00379 0.00094 -0.09974 -0.09942 0.14685 D119 2.11806 0.00027 0.04695 -0.12723 -0.08199 2.03607 D120 -0.97938 -0.00491 0.01385 -0.11591 -0.10351 -1.08289 D121 0.94661 -0.00125 0.06806 -0.11929 -0.05336 0.89325 D122 -3.10425 -0.00120 0.03351 -0.11996 -0.08792 3.09102 D123 1.11605 -0.00211 0.02224 -0.10485 -0.08147 1.03458 D124 3.04204 0.00155 0.07645 -0.10823 -0.03132 3.01071 D125 -1.00882 0.00160 0.04190 -0.10890 -0.06589 -1.07470 D126 3.02799 -0.00593 0.02360 -0.13408 -0.10848 2.91951 D127 -1.32921 -0.00228 0.07781 -0.13745 -0.05833 -1.38754 D128 0.90313 -0.00223 0.04326 -0.13812 -0.09289 0.81023 D129 -2.25326 0.00095 -0.01446 0.00354 -0.01182 -2.26507 D130 -0.28822 -0.00139 -0.00505 0.00309 -0.00228 -0.29049 D131 1.89301 -0.00008 -0.00905 0.00417 -0.00579 1.88723 D132 0.89265 0.00365 0.01493 -0.00690 0.00756 0.90021 D133 2.85769 0.00131 0.02433 -0.00736 0.01710 2.87479 D134 -1.24426 0.00262 0.02034 -0.00627 0.01359 -1.23067 D135 -2.23752 0.01003 0.08111 -0.05931 0.02185 -2.21567 D136 -0.16849 0.01107 0.08624 -0.06589 0.02031 -0.14817 D137 1.93030 0.01219 0.08659 -0.06564 0.02108 1.95138 D138 1.05601 -0.00995 -0.06118 -0.05414 -0.11545 0.94056 D139 3.12504 -0.00892 -0.05605 -0.06073 -0.11698 3.00806 D140 -1.05936 -0.00779 -0.05570 -0.06047 -0.11621 -1.17558 D141 3.03501 0.00083 -0.00019 0.00340 0.00323 3.03825 D142 -1.35274 0.00612 0.03186 -0.00200 0.02978 -1.32296 D143 1.15959 -0.00662 -0.03285 0.00111 -0.03168 1.12792 D144 -2.84491 -0.00143 0.02079 -0.05456 -0.03377 -2.87868 D145 -0.77643 -0.00059 0.02974 -0.05472 -0.02497 -0.80139 D146 1.34873 -0.00037 0.02566 -0.05322 -0.02757 1.32116 D147 -1.10256 0.00013 -0.02606 0.04890 0.02282 -1.07973 D148 1.01746 0.00027 -0.02768 0.04898 0.02131 1.03877 D149 3.07829 0.00127 -0.01624 0.04803 0.03181 3.11010 Item Value Threshold Converged? Maximum Force 0.060611 0.000450 NO RMS Force 0.009231 0.000300 NO Maximum Displacement 0.691980 0.001800 NO RMS Displacement 0.173846 0.001200 NO Predicted change in Energy=-9.160090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:13:01 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.428328 14.499645 -0.360132 2 8 0 21.790536 14.156352 0.128645 3 8 0 19.176317 14.049114 0.422257 4 8 0 20.132078 16.099462 -0.520965 5 6 0 20.886875 16.953133 -1.390197 6 1 0 20.653372 16.695005 -2.428581 7 1 0 21.964797 16.836776 -1.225832 8 6 0 20.473298 18.387843 -1.101557 9 1 0 20.839375 19.045204 -1.894954 10 8 0 19.014173 18.476276 -1.099619 11 6 0 18.570860 18.748389 0.196991 12 1 0 18.160950 19.758593 0.255049 13 7 0 17.395633 17.878376 0.526763 14 6 0 17.371586 16.535489 0.699096 15 1 0 18.242953 15.911713 0.545855 16 7 0 16.144918 16.083547 0.958953 17 6 0 15.301778 17.210930 0.872730 18 6 0 13.900308 17.418286 1.004414 19 8 0 12.976476 16.596752 1.152826 20 7 0 13.562697 18.781960 0.906170 21 1 0 12.566318 18.954285 0.978626 22 6 0 14.445815 19.816408 0.671352 23 7 0 13.946363 21.072812 0.596025 24 1 0 14.597757 21.819035 0.400746 25 1 0 12.968666 21.288665 0.695680 26 7 0 15.731156 19.617776 0.520215 27 6 0 16.105241 18.327576 0.621791 28 6 0 20.908525 18.969321 0.262578 29 1 0 21.883989 18.588447 0.582428 30 6 0 19.743802 18.552811 1.159674 31 1 0 19.847707 17.504184 1.454210 32 1 0 19.668983 19.190316 2.042342 33 8 0 20.899582 20.370860 0.205643 34 78 0 15.787438 14.076749 1.378843 35 7 0 17.573643 13.963737 2.435807 36 7 0 13.942907 14.066269 0.359821 37 7 0 15.483825 12.017770 1.785214 38 1 0 15.304475 11.494714 0.924951 39 1 0 16.302325 11.580157 2.212810 40 1 0 14.701024 11.854913 2.422289 41 1 0 13.202529 13.666423 0.939235 42 1 0 13.605315 15.036397 0.203722 43 1 0 13.972891 13.550305 -0.520738 44 1 0 17.585294 14.510794 3.297690 45 1 0 17.820073 13.004130 2.683892 46 1 0 18.391499 14.173889 1.755966 47 15 0 22.247325 21.085531 -0.538459 48 8 0 21.818579 21.561210 -1.895407 49 8 0 23.417933 20.169840 -0.304496 50 8 0 22.282087 22.353730 0.539282 51 6 0 23.389980 23.224487 0.398285 52 1 0 23.453335 23.839043 1.304943 53 1 0 24.327504 22.663679 0.290194 54 1 0 23.273013 23.887587 -0.471010 55 8 0 20.207594 14.058006 -1.933878 56 6 0 20.750335 12.807091 -2.333755 57 1 0 21.839505 12.792685 -2.221413 58 1 0 20.327436 11.978296 -1.749005 59 1 0 20.484821 12.663740 -3.384751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1253499 0.0528690 0.0397871 Leave Link 202 at Mon Dec 8 19:13:01 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.0803492733 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:13:01 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= 19306 NPrTT= 120500 LenC2= 14829 LenP2D= 48966. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.99D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 560 562 562 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:13:01 2025, MaxMem= 4026531840 cpu: 11.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:13:01 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.065814 0.048971 -0.201217 Rot= 0.999996 -0.002572 0.000013 0.000828 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.119804 0.085556 0.083012 Rot= 0.999998 0.001716 0.000464 0.001327 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.23D-01 Max alpha theta= 5.130 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:13:02 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.40363790016 DIIS: error= 3.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.40363790016 IErMin= 1 ErrMin= 3.72D-03 ErrMax= 3.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-02 BMatP= 2.59D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 67.589 Goal= None Shift= 0.000 GapD= 67.589 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.33D-04 MaxDP=1.89D-02 OVMax= 3.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.33D-04 CP: 9.99D-01 E= -2465.44294215471 Delta-E= -0.039304254556 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.44294215471 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-04 BMatP= 2.59D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.608D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.600D-02 0.101D+01 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=1.57D-02 DE=-3.93D-02 OVMax= 2.02D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.99D-01 1.02D+00 E= -2465.44158512597 Delta-E= 0.001357028738 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.44294215471 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 9.27D-04 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.355D-01 0.674D+00 0.362D+00 Coeff-En: 0.000D+00 0.692D+00 0.308D+00 Coeff: -0.552D-02 0.689D+00 0.317D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=1.14D-02 DE= 1.36D-03 OVMax= 1.51D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.54D-05 CP: 9.99D-01 1.06D+00 4.49D-01 E= -2465.44397302597 Delta-E= -0.002387899996 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.44397302597 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.164D-01 0.235D+00 0.115D+00 0.666D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.164D-01 0.235D+00 0.115D+00 0.667D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.26D-03 DE=-2.39D-03 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 9.99D-01 1.06D+00 4.36D-01 7.49D-01 E= -2465.44399329091 Delta-E= -0.000020264939 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.44399329091 IErMin= 5 ErrMin= 8.52D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.510D-01 0.212D-01 0.392D+00 0.541D+00 Coeff: -0.494D-02 0.510D-01 0.212D-01 0.392D+00 0.541D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=4.27D-04 DE=-2.03D-05 OVMax= 8.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.57D-06 CP: 9.99D-01 1.07D+00 4.33D-01 8.32D-01 7.16D-01 E= -2465.44400258518 Delta-E= -0.000009294275 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.44400258518 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-03-0.459D-02-0.415D-02 0.133D+00 0.315D+00 0.561D+00 Coeff: -0.564D-03-0.459D-02-0.415D-02 0.133D+00 0.315D+00 0.561D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=2.08D-04 DE=-9.29D-06 OVMax= 3.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 9.99D-01 1.07D+00 4.38D-01 8.52D-01 7.59D-01 CP: 6.17D-01 E= -2465.44400378416 Delta-E= -0.000001198973 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.44400378416 IErMin= 7 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.802D-02-0.465D-02 0.451D-01 0.144D+00 0.353D+00 Coeff-Com: 0.470D+00 Coeff: 0.117D-03-0.802D-02-0.465D-02 0.451D-01 0.144D+00 0.353D+00 Coeff: 0.470D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.30D-05 DE=-1.20D-06 OVMax= 1.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.70D-07 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.63D-01 CP: 6.72D-01 6.42D-01 E= -2465.44400397874 Delta-E= -0.000000194587 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.44400397874 IErMin= 8 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.431D-02-0.221D-02 0.828D-02 0.423D-01 0.131D+00 Coeff-Com: 0.274D+00 0.551D+00 Coeff: 0.159D-03-0.431D-02-0.221D-02 0.828D-02 0.423D-01 0.131D+00 Coeff: 0.274D+00 0.551D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=2.73D-05 DE=-1.95D-07 OVMax= 5.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 9.99D-01 1.07D+00 4.38D-01 8.56D-01 7.72D-01 CP: 6.84D-01 7.12D-01 7.84D-01 E= -2465.44400399828 Delta-E= -0.000000019540 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.44400399828 IErMin= 9 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-04-0.141D-02-0.631D-03-0.494D-03 0.678D-02 0.313D-01 Coeff-Com: 0.908D-01 0.284D+00 0.589D+00 Coeff: 0.721D-04-0.141D-02-0.631D-03-0.494D-03 0.678D-02 0.313D-01 Coeff: 0.908D-01 0.284D+00 0.589D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.08D-05 DE=-1.95D-08 OVMax= 2.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.74D-01 CP: 6.87D-01 7.26D-01 8.81D-01 9.60D-01 E= -2465.44400399997 Delta-E= -0.000000001688 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.44400399997 IErMin=10 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04 0.712D-04 0.104D-03-0.222D-02-0.527D-02-0.973D-02 Coeff-Com: -0.473D-02 0.565D-01 0.372D+00 0.593D+00 Coeff: 0.111D-04 0.712D-04 0.104D-03-0.222D-02-0.527D-02-0.973D-02 Coeff: -0.473D-02 0.565D-01 0.372D+00 0.593D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=4.81D-06 DE=-1.69D-09 OVMax= 1.89D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.74D-01 CP: 6.88D-01 7.41D-01 9.26D-01 1.10D+00 1.01D+00 E= -2465.44400400063 Delta-E= -0.000000000661 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.44400400063 IErMin=11 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-05 0.176D-03 0.112D-03-0.100D-02-0.320D-02-0.779D-02 Coeff-Com: -0.116D-01-0.294D-02 0.119D+00 0.289D+00 0.618D+00 Coeff: -0.171D-05 0.176D-03 0.112D-03-0.100D-02-0.320D-02-0.779D-02 Coeff: -0.116D-01-0.294D-02 0.119D+00 0.289D+00 0.618D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=3.16D-06 DE=-6.61D-10 OVMax= 1.22D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.75D-01 CP: 6.88D-01 7.47D-01 9.44D-01 1.17D+00 1.20D+00 CP: 1.21D+00 E= -2465.44400400042 Delta-E= 0.000000000216 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.44400400063 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-05 0.918D-04 0.502D-04-0.299D-03-0.119D-02-0.323D-02 Coeff-Com: -0.605D-02-0.872D-02 0.238D-01 0.963D-01 0.372D+00 0.527D+00 Coeff: -0.223D-05 0.918D-04 0.502D-04-0.299D-03-0.119D-02-0.323D-02 Coeff: -0.605D-02-0.872D-02 0.238D-01 0.963D-01 0.372D+00 0.527D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.73D-06 DE= 2.16D-10 OVMax= 6.91D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.75D-01 CP: 6.88D-01 7.49D-01 9.53D-01 1.21D+00 1.29D+00 CP: 1.44D+00 1.21D+00 E= -2465.44400400037 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -2465.44400400063 IErMin=13 ErrMin= 2.64D-08 ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-13 BMatP= 8.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-06 0.186D-04 0.783D-05 0.217D-05-0.116D-03-0.400D-03 Coeff-Com: -0.127D-02-0.388D-02-0.571D-02 0.374D-02 0.934D-01 0.248D+00 Coeff-Com: 0.666D+00 Coeff: -0.822D-06 0.186D-04 0.783D-05 0.217D-05-0.116D-03-0.400D-03 Coeff: -0.127D-02-0.388D-02-0.571D-02 0.374D-02 0.934D-01 0.248D+00 Coeff: 0.666D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.55D-06 DE= 4.55D-11 OVMax= 6.12D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.81D-09 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.75D-01 CP: 6.88D-01 7.50D-01 9.60D-01 1.23D+00 1.38D+00 CP: 1.64D+00 1.54D+00 1.31D+00 E= -2465.44400400049 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -2465.44400400063 IErMin=14 ErrMin= 1.50D-08 ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 6.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-06-0.235D-05-0.242D-05 0.443D-04 0.100D-03 0.246D-03 Coeff-Com: 0.117D-03-0.102D-02-0.678D-02-0.122D-01 0.145D-02 0.633D-01 Coeff-Com: 0.409D+00 0.546D+00 Coeff: -0.173D-06-0.235D-05-0.242D-05 0.443D-04 0.100D-03 0.246D-03 Coeff: 0.117D-03-0.102D-02-0.678D-02-0.122D-01 0.145D-02 0.633D-01 Coeff: 0.409D+00 0.546D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=9.34D-07 DE=-1.14D-10 OVMax= 3.72D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.18D-09 CP: 9.99D-01 1.07D+00 4.38D-01 8.57D-01 7.75D-01 CP: 6.88D-01 7.51D-01 9.64D-01 1.25D+00 1.43D+00 CP: 1.76D+00 1.74D+00 1.60D+00 1.19D+00 E= -2465.44400400054 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 6.94D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -2465.44400400063 IErMin=15 ErrMin= 6.94D-09 ErrMax= 6.94D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 2.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-07-0.501D-05-0.258D-05 0.216D-04 0.698D-04 0.211D-03 Coeff-Com: 0.305D-03 0.307D-03-0.208D-02-0.702D-02-0.172D-01-0.255D-01 Coeff-Com: 0.635D-01 0.267D+00 0.721D+00 Coeff: 0.833D-07-0.501D-05-0.258D-05 0.216D-04 0.698D-04 0.211D-03 Coeff: 0.305D-03 0.307D-03-0.208D-02-0.702D-02-0.172D-01-0.255D-01 Coeff: 0.635D-01 0.267D+00 0.721D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=8.30D-07 DE=-5.55D-11 OVMax= 3.27D-06 SCF Done: E(RB3LYP) = -2465.44400400 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0386 KE= 2.373821327768D+03 PE=-1.496919801194D+04 EE= 5.530852330897D+03 Leave Link 502 at Mon Dec 8 19:13:40 2025, MaxMem= 4026531840 cpu: 923.1 elap: 38.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:13:41 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= 19306 NPrTT= 120500 LenC2= 14829 LenP2D= 48966. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:13:41 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:13:41 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:13:49 2025, MaxMem= 4026531840 cpu: 202.4 elap: 8.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.42291095D+01-8.08790240D+00 4.07487881D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001610976 0.003117498 -0.002649729 2 8 -0.000075027 -0.001383137 0.000763344 3 8 -0.004057938 -0.002319962 0.004901160 4 8 0.001913194 -0.003149835 0.001799586 5 6 -0.000941013 0.000737297 -0.001091777 6 1 -0.000042578 -0.001043628 0.000084375 7 1 -0.000593363 -0.000687516 0.000310653 8 6 0.002038056 0.000972205 -0.002413820 9 1 -0.000821732 0.000010723 -0.000638957 10 8 -0.000085840 -0.000746024 0.001630124 11 6 0.001852097 0.002142960 0.000108854 12 1 0.000040804 0.000710716 0.000196346 13 7 -0.000857499 -0.001446066 -0.003503488 14 6 0.002805898 0.002284363 -0.002341313 15 1 0.002931605 -0.003151232 0.001511937 16 7 -0.006189585 -0.001259652 -0.004354649 17 6 0.002576629 -0.000730089 0.005623254 18 6 -0.006796731 -0.005810690 0.000757963 19 8 0.005782405 -0.002967697 -0.002579816 20 7 0.000481922 0.001766594 -0.000426363 21 1 -0.000467706 0.000184761 0.000116339 22 6 -0.004337136 0.001327828 0.000206361 23 7 0.001227272 -0.002446537 0.000354698 24 1 0.000253764 0.000471498 -0.000128789 25 1 -0.000675535 0.000282425 -0.000050736 26 7 0.003394015 -0.002721945 -0.000393001 27 6 -0.000103726 0.001786952 0.001464656 28 6 -0.000809678 -0.001546880 -0.001670640 29 1 -0.000272988 -0.000304979 -0.000088418 30 6 0.000455221 0.000231421 0.002406730 31 1 -0.000605156 0.001080129 -0.000294959 32 1 -0.000316234 0.000362263 0.000588548 33 8 -0.000905444 0.001753783 0.003891032 34 78 -0.000012623 0.002421535 0.003497093 35 7 0.003411874 -0.004132337 -0.005019795 36 7 -0.002644521 0.008136224 -0.000448218 37 7 0.000163435 0.000869272 -0.001172604 38 1 0.000234253 -0.000259128 0.000309900 39 1 0.000187887 0.000066393 -0.000359207 40 1 0.000073477 0.000131385 -0.000035412 41 1 0.000661230 -0.001703063 -0.000041876 42 1 0.001728670 -0.002802088 0.002738959 43 1 0.000077545 0.002705058 -0.001821699 44 1 0.001912818 0.002557984 -0.002369823 45 1 -0.003241872 -0.000545504 0.005232315 46 1 0.001435886 0.005575737 -0.005561458 47 15 -0.001177480 0.001462839 0.000853988 48 8 0.002067813 -0.001392408 -0.000249315 49 8 -0.000634635 0.000671430 -0.002164657 50 8 0.000514735 -0.000296685 0.000440027 51 6 0.000854958 0.001011645 0.000013509 52 1 -0.000705725 0.000031352 -0.000173918 53 1 0.000072869 -0.000264929 0.000106800 54 1 0.000035380 -0.000205322 -0.000310134 55 8 -0.001722958 0.000209884 0.003826451 56 6 0.001608129 -0.001983673 -0.000910655 57 1 -0.000008120 0.000125897 0.000202434 58 1 -0.000300276 -0.000185993 -0.000077143 59 1 0.000220256 0.000286948 -0.000595065 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136224 RMS 0.002163306 Leave Link 716 at Mon Dec 8 19:13:49 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 0.031105074 RMS 0.004988201 Search for a local minimum. Step number 10 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49882D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 DE= -5.23D-03 DEPred=-9.16D-03 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-01 DXNew= 3.0000D-01 2.4654D+00 Trust test= 5.71D-01 RLast= 8.22D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00230 0.00231 0.00232 0.00255 Eigenvalues --- 0.00274 0.00453 0.00540 0.00640 0.00668 Eigenvalues --- 0.00778 0.00847 0.00991 0.01099 0.01154 Eigenvalues --- 0.01379 0.01467 0.01643 0.01795 0.01854 Eigenvalues --- 0.01960 0.02139 0.02227 0.02304 0.02407 Eigenvalues --- 0.02632 0.02764 0.02768 0.03071 0.03193 Eigenvalues --- 0.03297 0.03424 0.03608 0.03690 0.03795 Eigenvalues --- 0.03977 0.04012 0.04149 0.04186 0.04355 Eigenvalues --- 0.04431 0.04868 0.05231 0.05677 0.05783 Eigenvalues --- 0.05931 0.06218 0.06335 0.06632 0.07473 Eigenvalues --- 0.07660 0.08107 0.09200 0.09733 0.09751 Eigenvalues --- 0.10154 0.10207 0.10620 0.11138 0.11344 Eigenvalues --- 0.11806 0.12766 0.13562 0.13794 0.14778 Eigenvalues --- 0.15380 0.15537 0.15712 0.15915 0.15961 Eigenvalues --- 0.15982 0.15992 0.15995 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16015 0.16051 Eigenvalues --- 0.16095 0.16323 0.16391 0.17039 0.17358 Eigenvalues --- 0.17570 0.18080 0.19041 0.20291 0.20576 Eigenvalues --- 0.21338 0.23056 0.23560 0.23577 0.23878 Eigenvalues --- 0.24373 0.24615 0.24967 0.24980 0.24994 Eigenvalues --- 0.24997 0.24999 0.25000 0.25004 0.25141 Eigenvalues --- 0.26068 0.26408 0.28285 0.28548 0.30325 Eigenvalues --- 0.31398 0.33172 0.33541 0.34177 0.34183 Eigenvalues --- 0.34200 0.34285 0.34311 0.34341 0.34369 Eigenvalues --- 0.34398 0.34582 0.34604 0.34715 0.34847 Eigenvalues --- 0.35015 0.35385 0.35949 0.36302 0.36740 Eigenvalues --- 0.37483 0.38378 0.39568 0.41699 0.42281 Eigenvalues --- 0.42343 0.43134 0.43227 0.43301 0.43471 Eigenvalues --- 0.43525 0.43622 0.43710 0.43767 0.43978 Eigenvalues --- 0.44273 0.44298 0.44481 0.46618 0.48890 Eigenvalues --- 0.48987 0.50005 0.51178 0.53301 0.55778 Eigenvalues --- 0.58416 0.60313 0.61347 0.62915 0.65533 Eigenvalues --- 0.66138 0.67772 0.72121 0.88862 0.96458 Eigenvalues --- 5.79882 RFO step: Lambda=-1.13407981D-02 EMin= 1.71494132D-03 Quartic linear search produced a step of -0.14473. Iteration 1 RMS(Cart)= 0.17476816 RMS(Int)= 0.00599454 Iteration 2 RMS(Cart)= 0.01478596 RMS(Int)= 0.00031541 Iteration 3 RMS(Cart)= 0.00012083 RMS(Int)= 0.00031319 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031319 ITry= 1 IFail=0 DXMaxC= 8.18D-01 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 2.81078 0.00050 -0.00100 0.01522 0.01422 2.82500 R2 2.91695 0.00645 -0.00019 -0.00459 -0.00477 2.91217 R3 3.08960 0.00155 -0.00010 -0.00551 -0.00561 3.08398 R4 3.11687 -0.00189 -0.00222 -0.00091 -0.00313 3.11374 R5 2.70834 0.00967 -0.00043 0.00583 0.00540 2.71374 R6 2.06957 0.00018 0.00003 -0.00007 -0.00004 2.06953 R7 2.07222 -0.00046 -0.00028 0.00078 0.00051 2.07273 R8 2.87384 0.00315 0.00468 -0.01219 -0.00751 2.86633 R9 2.06630 0.00020 -0.00023 0.00203 0.00179 2.06810 R10 2.76241 -0.00299 -0.00151 0.01013 0.00867 2.77108 R11 2.92047 0.00208 0.00132 0.00175 0.00320 2.92367 R12 2.64006 -0.00649 0.00217 -0.00700 -0.00491 2.63515 R13 2.06310 0.00065 0.00069 -0.00284 -0.00216 2.06094 R14 2.83259 -0.00542 -0.00040 0.00822 0.00782 2.84041 R15 2.89122 -0.00134 -0.00057 0.00672 0.00604 2.89726 R16 2.55890 -0.00602 0.00119 -0.00831 -0.00707 2.55183 R17 2.58825 0.00542 -0.00069 0.01533 0.01459 2.60284 R18 2.04568 0.00396 0.00172 -0.00728 -0.00556 2.04012 R19 2.51872 -0.00880 0.00167 0.00364 0.00533 2.52405 R20 2.66533 -0.00951 -0.00101 -0.01979 -0.02075 2.64458 R21 3.93287 -0.01426 0.00405 -0.06157 -0.05752 3.87535 R22 2.68877 -0.00334 0.00015 0.00170 0.00190 2.69066 R23 2.64252 0.00252 0.00010 0.00137 0.00144 2.64396 R24 2.35300 -0.00264 0.00008 -0.00766 -0.00758 2.34542 R25 2.66126 0.00188 0.00009 0.00112 0.00121 2.66247 R26 1.91573 0.00050 0.00009 0.00224 0.00233 1.91806 R27 2.60831 0.00274 -0.00037 0.00422 0.00382 2.61213 R28 2.55894 -0.00188 0.00021 -0.01192 -0.01171 2.54723 R29 2.47431 0.00661 0.00010 0.02111 0.02116 2.49548 R30 1.90787 0.00054 0.00011 0.00282 0.00293 1.91081 R31 1.90142 0.00071 0.00014 0.00349 0.00363 1.90505 R32 2.54579 -0.00278 -0.00023 -0.00956 -0.00980 2.53599 R33 2.06914 -0.00016 -0.00032 0.00148 0.00116 2.07030 R34 2.88754 -0.00062 0.00171 -0.00756 -0.00586 2.88168 R35 2.65076 0.00267 0.00080 0.01025 0.01104 2.66181 R36 2.06765 -0.00117 -0.00105 0.00472 0.00367 2.07132 R37 2.06241 0.00071 0.00016 0.00044 0.00060 2.06301 R38 3.20745 0.00189 -0.00492 0.02857 0.02365 3.23110 R39 3.92794 -0.00110 0.00001 -0.00404 -0.00402 3.92391 R40 3.98226 -0.00007 -0.00107 0.00594 0.00487 3.98714 R41 4.00725 -0.00112 -0.00153 -0.00575 -0.00729 3.99996 R42 1.92923 -0.00061 0.00030 -0.00141 -0.00111 1.92812 R43 1.93004 0.00100 -0.00042 0.00454 0.00412 1.93416 R44 2.04862 0.00565 -0.00419 0.03483 0.03064 2.07926 R45 1.93063 0.00016 -0.00012 0.00197 0.00185 1.93247 R46 1.96339 -0.00359 0.00073 -0.01162 -0.01089 1.95250 R47 1.92947 0.00021 0.00013 0.00017 0.00030 1.92976 R48 1.93252 -0.00017 0.00003 -0.00028 -0.00025 1.93227 R49 1.93112 -0.00003 0.00006 -0.00087 -0.00080 1.93031 R50 1.93193 -0.00010 -0.00005 0.00061 0.00057 1.93250 R51 2.83547 -0.00081 -0.00033 0.00612 0.00580 2.84127 R52 2.84311 -0.00124 -0.00003 0.00217 0.00213 2.84525 R53 3.14573 0.00028 -0.00443 0.01616 0.01172 3.15746 R54 2.67616 0.00059 0.00057 0.00825 0.00881 2.68498 R55 2.07330 -0.00017 -0.00036 0.00116 0.00080 2.07410 R56 2.07452 0.00019 -0.00025 0.00182 0.00157 2.07609 R57 2.07789 0.00012 -0.00025 0.00223 0.00198 2.07987 R58 2.68531 0.00252 0.00102 0.01022 0.01124 2.69655 R59 2.06933 0.00001 0.00003 -0.00003 0.00000 2.06933 R60 2.07670 0.00021 -0.00016 0.00159 0.00143 2.07813 R61 2.06633 0.00048 0.00001 0.00412 0.00413 2.07046 A1 2.10472 -0.00227 -0.00207 -0.00404 -0.00610 2.09861 A2 2.00878 0.00026 0.00224 -0.01321 -0.01096 1.99782 A3 1.95445 -0.00057 -0.00009 -0.00161 -0.00168 1.95277 A4 1.76042 0.00020 -0.00008 0.00978 0.00967 1.77009 A5 1.87226 0.00066 -0.00048 0.00289 0.00236 1.87462 A6 1.71519 0.00277 0.00099 0.00993 0.01091 1.72611 A7 2.14967 0.02651 0.00204 -0.03981 -0.03778 2.11189 A8 1.89903 0.00657 -0.00225 -0.00952 -0.01154 1.88749 A9 1.94291 0.00526 -0.00255 -0.00062 -0.00351 1.93940 A10 1.87926 -0.02075 0.00372 0.03106 0.03471 1.91397 A11 1.90360 -0.00221 0.00058 -0.00554 -0.00502 1.89858 A12 1.92232 0.00570 0.00219 -0.02071 -0.01843 1.90389 A13 1.91663 0.00544 -0.00166 0.00511 0.00322 1.91985 A14 1.91601 0.00984 0.00094 -0.02678 -0.02564 1.89037 A15 1.90581 -0.00721 0.00012 0.01826 0.01816 1.92396 A16 2.03298 -0.00780 -0.00109 0.02520 0.02395 2.05693 A17 1.87420 -0.00120 -0.00000 -0.00461 -0.00458 1.86962 A18 1.89651 0.00004 0.00146 -0.00629 -0.00475 1.89176 A19 1.83089 0.00637 -0.00147 -0.00654 -0.00825 1.82264 A20 1.90684 -0.00571 0.00186 0.00143 0.00346 1.91029 A21 1.92701 0.00614 0.00118 -0.00418 -0.00304 1.92397 A22 1.91763 -0.01503 -0.00538 0.02171 0.01630 1.93393 A23 1.89210 0.00410 -0.00009 -0.00163 -0.00172 1.89038 A24 1.80389 0.01116 0.00270 -0.00820 -0.00542 1.79848 A25 1.95268 -0.00435 -0.00211 0.01924 0.01713 1.96981 A26 1.96975 -0.00211 0.00367 -0.02662 -0.02288 1.94686 A27 2.23639 -0.03111 0.00217 -0.02497 -0.02303 2.21336 A28 2.16950 0.03022 -0.00158 0.02413 0.02238 2.19188 A29 1.87516 0.00080 -0.00074 0.00283 0.00210 1.87727 A30 2.14021 0.00108 0.00065 -0.00089 -0.00066 2.13955 A31 1.95781 0.00014 -0.00016 -0.00363 -0.00393 1.95388 A32 2.18099 -0.00125 -0.00065 0.00885 0.00773 2.18872 A33 1.84130 0.00444 -0.00000 0.00284 0.00281 1.84411 A34 2.12278 -0.00788 -0.00006 0.03130 0.03071 2.15349 A35 2.31911 0.00344 -0.00017 -0.03411 -0.03451 2.28460 A36 2.34570 -0.00798 0.00016 -0.02853 -0.02861 2.31709 A37 1.88156 0.00040 0.00002 0.00795 0.00794 1.88950 A38 2.05576 0.00765 -0.00016 0.02104 0.02079 2.07656 A39 2.27271 -0.00540 0.00091 -0.02757 -0.02680 2.24591 A40 1.95066 -0.00348 0.00045 -0.00972 -0.00933 1.94133 A41 2.05933 0.00883 -0.00136 0.03638 0.03481 2.09414 A42 1.97712 0.00079 0.00066 0.00055 0.00121 1.97834 A43 2.19470 -0.00135 -0.00060 -0.00318 -0.00376 2.19093 A44 2.11018 0.00054 -0.00006 0.00249 0.00242 2.11260 A45 2.05878 -0.00099 -0.00078 0.00741 0.00665 2.06543 A46 2.13416 0.00232 0.00034 0.00399 0.00427 2.13843 A47 2.09025 -0.00133 0.00043 -0.01141 -0.01096 2.07929 A48 2.04718 0.00006 -0.00019 0.00389 0.00370 2.05089 A49 2.15547 0.00011 0.00047 -0.00207 -0.00160 2.15387 A50 2.08005 -0.00017 -0.00026 -0.00203 -0.00229 2.07776 A51 1.99234 -0.00166 0.00018 0.00068 0.00082 1.99316 A52 1.86699 -0.00563 0.00104 -0.01161 -0.01055 1.85644 A53 2.17789 0.00912 -0.00086 0.02529 0.02439 2.20228 A54 2.23795 -0.00351 -0.00026 -0.01341 -0.01366 2.22429 A55 1.95827 0.00219 -0.00051 -0.00357 -0.00424 1.95404 A56 1.77317 -0.00739 0.00160 0.00093 0.00266 1.77583 A57 1.91592 0.00263 0.00080 0.00022 0.00099 1.91691 A58 1.99627 -0.00198 -0.00286 0.01948 0.01660 2.01287 A59 1.94453 -0.00165 -0.00080 0.00656 0.00587 1.95040 A60 1.86640 0.00619 0.00211 -0.02540 -0.02330 1.84311 A61 1.75190 0.00112 -0.00015 -0.00146 -0.00167 1.75023 A62 1.94410 -0.00119 -0.00077 -0.00004 -0.00082 1.94328 A63 1.96239 0.00015 0.00250 -0.01109 -0.00869 1.95369 A64 1.92506 -0.00453 -0.00495 0.02927 0.02433 1.94938 A65 1.94750 0.00420 0.00406 -0.01950 -0.01545 1.93204 A66 1.92690 0.00022 -0.00082 0.00308 0.00228 1.92918 A67 2.01910 -0.00105 0.00066 0.00573 0.00640 2.02550 A68 1.57821 -0.00630 0.00313 -0.01517 -0.01090 1.56731 A69 1.62841 -0.00550 -0.00003 -0.04380 -0.04293 1.58548 A70 1.54359 0.00549 -0.00246 0.03387 0.03193 1.57553 A71 1.53330 0.00625 -0.00110 0.02711 0.02605 1.55936 A72 1.99322 0.00159 -0.00434 0.02004 0.01574 2.00896 A73 1.96270 -0.00045 0.00096 0.00033 0.00140 1.96410 A74 1.89534 -0.00485 0.00228 -0.01815 -0.01601 1.87934 A75 1.87093 -0.00179 -0.00034 0.00019 0.00014 1.87107 A76 2.00088 0.00183 -0.00207 -0.00267 -0.00491 1.99596 A77 1.72383 0.00401 0.00460 -0.00272 0.00180 1.72563 A78 1.94123 -0.00129 -0.00029 0.00079 0.00030 1.94153 A79 1.93095 -0.00199 -0.00105 0.00008 -0.00082 1.93012 A80 1.97561 0.00187 0.00103 0.00029 0.00139 1.97700 A81 1.78767 0.00125 0.00115 -0.00243 -0.00145 1.78622 A82 1.88875 -0.00110 -0.00062 0.00669 0.00585 1.89459 A83 1.93031 0.00118 -0.00022 -0.00557 -0.00547 1.92484 A84 1.93963 0.00061 0.00002 0.00264 0.00269 1.94232 A85 1.96201 -0.00033 0.00121 -0.00857 -0.00749 1.95451 A86 1.96462 -0.00021 -0.00089 0.00500 0.00421 1.96883 A87 1.84775 -0.00016 0.00039 -0.00322 -0.00310 1.84466 A88 1.88435 -0.00018 -0.00052 0.00400 0.00379 1.88814 A89 1.85910 0.00026 -0.00021 -0.00002 -0.00032 1.85878 A90 1.87870 0.00091 0.00179 -0.00117 0.00055 1.87925 A91 1.86855 0.00032 0.00088 0.00569 0.00645 1.87500 A92 1.62435 0.00148 0.00228 0.00789 0.01009 1.63444 A93 2.16025 -0.00298 -0.00373 -0.02626 -0.02998 2.13027 A94 1.92831 0.00054 0.00042 0.00790 0.00832 1.93663 A95 1.92490 0.00099 0.00011 0.01465 0.01471 1.93961 A96 2.00458 0.00041 0.00096 0.01090 0.01186 2.01644 A97 1.88317 -0.00063 -0.00060 -0.00431 -0.00491 1.87826 A98 1.94315 -0.00010 -0.00076 0.00322 0.00246 1.94561 A99 1.94582 -0.00009 -0.00077 -0.00016 -0.00094 1.94488 A100 1.89463 0.00053 0.00119 0.00043 0.00162 1.89625 A101 1.89828 0.00021 0.00056 -0.00043 0.00013 1.89841 A102 1.89766 0.00011 0.00045 0.00116 0.00161 1.89927 A103 2.04103 0.00156 0.00096 0.01086 0.01182 2.05285 A104 1.94186 -0.00030 -0.00057 -0.00128 -0.00185 1.94000 A105 1.94678 0.00017 0.00063 -0.00553 -0.00490 1.94188 A106 1.86831 -0.00022 -0.00020 -0.00354 -0.00375 1.86456 A107 1.89468 0.00018 -0.00013 0.00540 0.00526 1.89994 A108 1.91601 -0.00002 -0.00029 0.00144 0.00115 1.91716 A109 1.89560 0.00019 0.00057 0.00358 0.00414 1.89974 A110 3.16171 0.00076 -0.00113 -0.01669 -0.01688 3.14484 A111 3.07690 0.01174 -0.00356 0.06098 0.05799 3.13488 A112 3.11790 -0.00095 -0.00347 -0.04600 -0.04975 3.06815 A113 3.12695 0.00314 0.01053 -0.05807 -0.04669 3.08027 D1 1.04942 -0.00023 -0.00077 0.02578 0.02499 1.07441 D2 -2.93935 -0.00282 -0.00201 0.01948 0.01743 -2.92192 D3 -1.02862 -0.00138 -0.00228 0.02720 0.02500 -1.00362 D4 0.70406 -0.00208 0.00093 -0.02146 -0.02053 0.68353 D5 -1.64247 0.00090 0.00422 -0.01714 -0.01289 -1.65536 D6 2.82273 -0.00045 0.00406 -0.03183 -0.02779 2.79494 D7 1.21625 0.00190 0.00007 -0.00577 -0.00568 1.21056 D8 -0.88207 -0.00290 0.00230 0.00767 0.01001 -0.87206 D9 -2.98372 0.00054 0.00354 -0.01811 -0.01461 -2.99834 D10 -2.90566 -0.00046 0.00286 -0.02229 -0.01928 -2.92494 D11 -0.85531 -0.00044 0.00348 -0.03268 -0.02929 -0.88460 D12 1.21347 -0.00281 0.00094 -0.01056 -0.00924 1.20423 D13 -0.83735 -0.00160 0.00366 -0.02705 -0.02346 -0.86081 D14 1.21300 -0.00158 0.00428 -0.03744 -0.03347 1.17953 D15 -3.00140 -0.00395 0.00174 -0.01532 -0.01342 -3.01482 D16 1.25938 0.00270 0.00470 -0.04370 -0.03907 1.22031 D17 -2.97345 0.00272 0.00531 -0.05410 -0.04909 -3.02254 D18 -0.90467 0.00036 0.00277 -0.03198 -0.02904 -0.93371 D19 1.95936 -0.01400 -0.00317 0.03094 0.02771 1.98707 D20 -2.24729 -0.00691 -0.00198 0.00640 0.00436 -2.24292 D21 -0.23168 -0.00439 -0.00102 -0.00591 -0.00686 -0.23854 D22 0.60105 0.00661 -0.00193 -0.00206 -0.00396 0.59709 D23 -1.53879 0.01241 0.00076 -0.02405 -0.02325 -1.56204 D24 2.77319 0.00798 -0.00273 0.00404 0.00134 2.77454 D25 -1.57297 -0.00081 -0.00358 0.02031 0.01675 -1.55622 D26 2.57037 0.00499 -0.00090 -0.00168 -0.00254 2.56783 D27 0.59917 0.00057 -0.00439 0.02641 0.02205 0.62122 D28 2.71014 -0.00259 -0.00349 0.03164 0.02807 2.73822 D29 0.57030 0.00322 -0.00081 0.00964 0.00878 0.57908 D30 -1.40090 -0.00121 -0.00430 0.03774 0.03337 -1.36753 D31 1.93580 0.00340 0.00060 0.02233 0.02288 1.95868 D32 -2.36883 0.01178 0.00145 0.02235 0.02382 -2.34501 D33 -0.20891 0.00220 0.00252 0.00215 0.00465 -0.20426 D34 1.18358 -0.01232 0.01512 -0.09859 -0.08352 1.10006 D35 -1.87900 -0.01094 0.01774 -0.13580 -0.11808 -1.99707 D36 -3.04300 -0.00616 0.01541 -0.09784 -0.08248 -3.12548 D37 0.17761 -0.00477 0.01803 -0.13504 -0.11704 0.06057 D38 -0.93031 -0.00545 0.01665 -0.09393 -0.07722 -1.00753 D39 2.29029 -0.00407 0.01927 -0.13113 -0.11178 2.17852 D40 0.56040 0.00165 -0.00333 0.00473 0.00135 0.56175 D41 -1.47768 0.00672 0.00270 -0.02805 -0.02538 -1.50306 D42 2.63209 0.00725 0.00249 -0.02367 -0.02120 2.61088 D43 -1.56868 -0.00605 -0.00340 -0.00130 -0.00477 -1.57345 D44 2.67642 -0.00098 0.00263 -0.03408 -0.03150 2.64492 D45 0.50300 -0.00045 0.00242 -0.02969 -0.02732 0.47568 D46 2.68874 -0.01591 -0.00784 0.01366 0.00587 2.69461 D47 0.65065 -0.01083 -0.00181 -0.01912 -0.02086 0.62980 D48 -1.52276 -0.01031 -0.00202 -0.01473 -0.01668 -1.53944 D49 -0.07205 -0.00012 0.00194 -0.00262 -0.00007 -0.07212 D50 -3.11998 0.00035 0.00364 -0.05144 -0.04721 3.11600 D51 3.00114 0.00008 -0.00039 0.03064 0.03041 3.03155 D52 -0.04678 0.00055 0.00131 -0.01818 -0.01673 -0.06351 D53 3.08790 -0.00134 -0.00077 0.03287 0.03263 3.12053 D54 -0.08052 -0.00229 -0.00302 0.04298 0.04071 -0.03981 D55 0.01143 0.00141 0.00123 0.00356 0.00484 0.01627 D56 3.12619 0.00045 -0.00102 0.01367 0.01291 3.13910 D57 0.06095 -0.00206 -0.00320 0.02493 0.02160 0.08255 D58 -3.08128 -0.00181 -0.01083 0.07475 0.06536 -3.01592 D59 -2.98437 -0.00173 -0.00154 -0.02460 -0.02657 -3.01094 D60 0.15658 -0.00148 -0.00918 0.02522 0.01719 0.17377 D61 3.11101 -0.00139 0.00146 -0.05116 -0.04926 3.06175 D62 -0.05151 0.00289 0.00384 -0.02200 -0.01808 -0.06959 D63 -0.02984 -0.00167 0.01033 -0.10908 -0.09764 -0.12748 D64 3.09083 0.00261 0.01271 -0.07993 -0.06646 3.02437 D65 0.65125 -0.00793 -0.01966 -0.10008 -0.11963 0.53162 D66 -2.50345 -0.00501 -0.00874 -0.15658 -0.16720 -2.67064 D67 -2.49119 -0.00761 -0.02969 -0.03455 -0.06385 -2.55504 D68 0.63731 -0.00469 -0.01878 -0.09105 -0.11142 0.52589 D69 -1.55612 -0.00296 -0.00398 -0.05555 -0.05932 -1.61545 D70 0.50147 -0.00336 -0.00362 -0.07561 -0.07834 0.42313 D71 2.60318 -0.00330 -0.00232 -0.06103 -0.06222 2.54096 D72 1.57910 -0.00300 -0.01713 -0.02949 -0.04691 1.53219 D73 -2.64650 -0.00339 -0.01677 -0.04956 -0.06592 -2.71242 D74 -0.54478 -0.00334 -0.01547 -0.03498 -0.04981 -0.59459 D75 -0.09964 0.00176 0.00172 -0.01671 -0.01473 -0.11437 D76 3.07650 0.00343 0.00158 0.01527 0.01630 3.09280 D77 3.06448 -0.00276 -0.00084 -0.04789 -0.04839 3.01609 D78 -0.04257 -0.00109 -0.00098 -0.01591 -0.01736 -0.05993 D79 0.02475 -0.00277 -0.00314 0.01144 0.00826 0.03301 D80 -3.08878 -0.00203 -0.00077 0.00008 -0.00073 -3.08951 D81 -3.13374 0.00048 -0.00122 0.03432 0.03377 -3.09997 D82 0.03591 0.00123 0.00115 0.02296 0.02478 0.06069 D83 3.12172 -0.00015 0.00034 -0.00084 -0.00060 3.12113 D84 0.03231 0.00033 0.00031 0.00197 0.00213 0.03444 D85 0.01000 0.00157 0.00017 0.02809 0.02862 0.03862 D86 -3.07941 0.00204 0.00015 0.03090 0.03135 -3.04806 D87 3.13227 -0.00005 0.00078 0.00034 0.00122 3.13350 D88 -0.00755 0.00023 0.00042 0.00822 0.00889 0.00134 D89 0.04655 0.00046 0.00073 0.00342 0.00420 0.05075 D90 -3.09328 0.00074 0.00037 0.01130 0.01187 -3.08141 D91 -3.11527 0.00016 -0.00084 0.00733 0.00653 -3.10874 D92 -0.00760 0.00005 0.00030 0.00018 0.00052 -0.00708 D93 0.02460 -0.00011 -0.00050 -0.00032 -0.00086 0.02375 D94 3.13227 -0.00021 0.00065 -0.00748 -0.00687 3.12540 D95 -0.00618 -0.00022 -0.00037 -0.00362 -0.00397 -0.01015 D96 3.13722 0.00006 -0.00073 0.00438 0.00373 3.14095 D97 -3.11779 0.00073 0.00228 -0.02451 -0.02265 -3.14045 D98 -0.00888 -0.00040 -0.00042 -0.01196 -0.01265 -0.02152 D99 -0.66306 0.00051 0.00182 -0.00932 -0.00753 -0.67059 D100 1.38916 -0.00209 -0.00102 0.00159 0.00057 1.38973 D101 -2.74560 -0.00210 -0.00285 0.01277 0.00989 -2.73571 D102 -2.77657 0.00370 0.00287 -0.01559 -0.01281 -2.78938 D103 -0.72436 0.00110 0.00003 -0.00468 -0.00470 -0.72906 D104 1.42408 0.00109 -0.00180 0.00650 0.00461 1.42869 D105 1.34505 0.00251 0.00424 -0.01804 -0.01379 1.33126 D106 -2.88592 -0.00009 0.00140 -0.00714 -0.00568 -2.89160 D107 -0.73749 -0.00010 -0.00043 0.00405 0.00363 -0.73386 D108 -1.39111 -0.00193 -0.01435 0.07696 0.06272 -1.32839 D109 0.78898 0.00163 -0.01498 0.07719 0.06217 0.85115 D110 2.98205 0.00239 -0.01763 0.08820 0.07049 3.05254 D111 1.83458 -0.00191 0.00127 -0.03544 -0.03417 1.80042 D112 -0.52257 0.00101 0.00407 -0.00495 -0.00086 -0.52343 D113 -2.48282 -0.00062 0.00295 -0.02435 -0.02143 -2.50425 D114 1.17532 0.00051 0.02091 -0.03940 -0.01924 1.15608 D115 -2.97079 -0.00101 0.01790 -0.02333 -0.00549 -2.97628 D116 -1.08157 0.00089 0.02521 -0.03631 -0.01136 -1.09294 D117 -1.99022 -0.00039 0.01760 -0.08628 -0.06879 -2.05901 D118 0.14685 -0.00191 0.01459 -0.07021 -0.05504 0.09182 D119 2.03607 -0.00001 0.02190 -0.08319 -0.06091 1.97516 D120 -1.08289 -0.00215 0.01794 -0.08248 -0.06410 -1.14699 D121 0.89325 -0.00255 0.02227 -0.10803 -0.08505 0.80820 D122 3.09102 -0.00490 0.01989 -0.11480 -0.09485 2.99616 D123 1.03458 -0.00003 0.01654 -0.06781 -0.05150 0.98308 D124 3.01071 -0.00043 0.02087 -0.09337 -0.07245 2.93826 D125 -1.07470 -0.00278 0.01849 -0.10013 -0.08226 -1.15696 D126 2.91951 0.00273 0.02074 -0.05788 -0.03716 2.88235 D127 -1.38754 0.00233 0.02507 -0.08343 -0.05811 -1.44565 D128 0.81023 -0.00002 0.02269 -0.09020 -0.06792 0.74232 D129 -2.26507 -0.00134 -0.00138 -0.04981 -0.05140 -2.31648 D130 -0.29049 -0.00172 -0.00075 -0.05226 -0.05347 -0.34396 D131 1.88723 -0.00030 -0.00110 -0.05936 -0.06031 1.82692 D132 0.90021 -0.00039 0.00210 -0.00381 -0.00165 0.89856 D133 2.87479 -0.00077 0.00272 -0.00627 -0.00372 2.87107 D134 -1.23067 0.00065 0.00238 -0.01336 -0.01056 -1.24123 D135 -2.21567 0.00477 0.01417 0.02621 0.04063 -2.17505 D136 -0.14817 0.00476 0.01549 0.01824 0.03357 -0.11460 D137 1.95138 0.00471 0.01545 0.01562 0.03075 1.98213 D138 0.94056 0.00163 0.00364 0.08428 0.08731 1.02787 D139 3.00806 0.00162 0.00495 0.07631 0.08025 3.08831 D140 -1.17558 0.00157 0.00492 0.07369 0.07744 -1.09814 D141 3.03825 -0.00015 -0.00051 0.00403 0.00357 3.04181 D142 -1.32296 0.00156 0.00250 0.00759 0.01014 -1.31282 D143 1.12792 -0.00129 -0.00243 -0.00811 -0.01064 1.11727 D144 -2.87868 -0.00075 0.00933 -0.05625 -0.04691 -2.92560 D145 -0.80139 -0.00056 0.00997 -0.05654 -0.04657 -0.84797 D146 1.32116 -0.00056 0.00947 -0.05290 -0.04343 1.27773 D147 -1.07973 0.00044 -0.00887 0.04973 0.04086 -1.03888 D148 1.03877 0.00058 -0.00900 0.05190 0.04290 1.08166 D149 3.11010 0.00078 -0.00807 0.05093 0.04286 -3.13023 Item Value Threshold Converged? Maximum Force 0.031105 0.000450 NO RMS Force 0.004988 0.000300 NO Maximum Displacement 0.817688 0.001800 NO RMS Displacement 0.180876 0.001200 NO Predicted change in Energy=-8.264424D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:13:50 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.564501 14.384364 -0.367018 2 8 0 21.927442 14.091880 0.173028 3 8 0 19.313759 13.823828 0.337462 4 8 0 20.199837 15.972494 -0.457582 5 6 0 20.967269 16.861689 -1.283791 6 1 0 20.765871 16.613125 -2.331171 7 1 0 22.041697 16.748676 -1.094343 8 6 0 20.542498 18.294349 -1.023544 9 1 0 20.969502 18.927370 -1.807534 10 8 0 19.084149 18.415919 -1.117060 11 6 0 18.563116 18.731790 0.137240 12 1 0 18.154458 19.742923 0.132213 13 7 0 17.362317 17.882076 0.445979 14 6 0 17.335037 16.538943 0.582901 15 1 0 18.202909 15.919498 0.413812 16 7 0 16.113628 16.092947 0.888297 17 6 0 15.279380 17.215656 0.843447 18 6 0 13.872649 17.381102 0.988516 19 8 0 12.995556 16.508991 1.091318 20 7 0 13.509385 18.740795 0.922767 21 1 0 12.509361 18.894402 1.003824 22 6 0 14.376947 19.794372 0.703637 23 7 0 13.869593 21.042382 0.659002 24 1 0 14.510914 21.800708 0.469047 25 1 0 12.888920 21.247223 0.771286 26 7 0 15.674154 19.621024 0.527417 27 6 0 16.071907 18.340976 0.592234 28 6 0 20.893785 18.914330 0.349722 29 1 0 21.851053 18.544549 0.733317 30 6 0 19.670443 18.542045 1.180513 31 1 0 19.717444 17.503540 1.527965 32 1 0 19.555869 19.223723 2.025496 33 8 0 20.876079 20.319801 0.258084 34 78 0 15.715527 14.143342 1.384405 35 7 0 17.620352 13.967538 2.192094 36 7 0 13.734500 14.337211 0.684668 37 7 0 15.357604 12.090485 1.755948 38 1 0 15.082828 11.600959 0.901316 39 1 0 16.194659 11.611055 2.091961 40 1 0 14.631987 11.935668 2.459716 41 1 0 13.064780 13.959672 1.358977 42 1 0 13.462001 15.332680 0.636424 43 1 0 13.578769 13.883432 -0.216806 44 1 0 17.793165 14.536430 3.021280 45 1 0 17.856495 13.001288 2.433287 46 1 0 18.344085 14.120846 1.377622 47 15 0 22.221243 21.038974 -0.514457 48 8 0 21.792846 21.437771 -1.899394 49 8 0 23.410428 20.148094 -0.271307 50 8 0 22.238396 22.359317 0.509335 51 6 0 23.328171 23.254402 0.336231 52 1 0 23.340021 23.933918 1.198072 53 1 0 24.286545 22.718647 0.298124 54 1 0 23.217485 23.849853 -0.582763 55 8 0 20.442382 14.003258 -1.965401 56 6 0 21.092126 12.814483 -2.413557 57 1 0 22.169401 12.856589 -2.221650 58 1 0 20.677741 11.923314 -1.920162 59 1 0 20.908929 12.739798 -3.491187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1213695 0.0533367 0.0394292 Leave Link 202 at Mon Dec 8 19:13:50 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4588.9420231550 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:13:50 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= 19306 NPrTT= 120500 LenC2= 14759 LenP2D= 48874. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.99D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 562 562 562 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:13:50 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:13:50 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.101054 0.082671 -0.080131 Rot= 0.999993 0.001853 0.002893 0.001451 Ang= 0.43 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30944506738 Leave Link 401 at Mon Dec 8 19:13:52 2025, MaxMem= 4026531840 cpu: 33.9 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.34532265890 DIIS: error= 7.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.34532265890 IErMin= 1 ErrMin= 7.04D-03 ErrMax= 7.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-02 BMatP= 7.71D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.777 Goal= None Shift= 0.000 GapD= 1.777 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.67D-04 MaxDP=4.83D-02 OVMax= 6.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.66D-04 CP: 9.98D-01 E= -2465.42622634027 Delta-E= -0.080903681370 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.42622634027 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-03 BMatP= 7.71D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.373D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.363D-01 0.964D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=2.44D-02 DE=-8.09D-02 OVMax= 2.69D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.87D-04 CP: 9.98D-01 9.83D-01 E= -2465.42131621523 Delta-E= 0.004910125042 Rises=F Damp=F DIIS: error= 5.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.42622634027 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 5.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 3.74D-03 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.170D-01 0.641D+00 0.376D+00 Coeff-En: 0.000D+00 0.686D+00 0.314D+00 Coeff: -0.208D-02 0.681D+00 0.321D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=1.78D-02 DE= 4.91D-03 OVMax= 2.00D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.36D-05 CP: 9.98D-01 1.03D+00 4.83D-01 E= -2465.42966966729 Delta-E= -0.008353452061 Rises=F Damp=F DIIS: error= 4.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.42966966729 IErMin= 4 ErrMin= 4.19D-04 ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 3.74D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: -0.112D-01 0.252D+00 0.105D+00 0.654D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.251D+00 0.105D+00 0.656D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=2.77D-03 DE=-8.35D-03 OVMax= 3.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 9.98D-01 1.04D+00 4.63D-01 7.99D-01 E= -2465.42976438204 Delta-E= -0.000094714748 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.42976438204 IErMin= 5 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.431D-02 0.683D-01 0.161D-01 0.401D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.227D+00 0.773D+00 Coeff: -0.430D-02 0.681D-01 0.160D-01 0.400D+00 0.520D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=8.68D-04 DE=-9.47D-05 OVMax= 2.92D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 9.98D-01 1.05D+00 4.56D-01 8.95D-01 6.16D-01 E= -2465.42980725334 Delta-E= -0.000042871297 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.42980725334 IErMin= 6 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-06 BMatP= 5.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-03 0.502D-02-0.366D-02 0.138D+00 0.300D+00 0.561D+00 Coeff: -0.971D-03 0.502D-02-0.366D-02 0.138D+00 0.300D+00 0.561D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=3.58D-04 DE=-4.29D-05 OVMax= 8.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 9.98D-01 1.05D+00 4.61D-01 8.98D-01 7.20D-01 CP: 7.56D-01 E= -2465.42981170392 Delta-E= -0.000004450579 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.42981170392 IErMin= 7 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 5.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-04-0.814D-02-0.463D-02 0.217D-01 0.110D+00 0.362D+00 Coeff-Com: 0.518D+00 Coeff: 0.794D-04-0.814D-02-0.463D-02 0.217D-01 0.110D+00 0.362D+00 Coeff: 0.518D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.32D-04 DE=-4.45D-06 OVMax= 2.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 9.98D-01 1.05D+00 4.62D-01 9.07D-01 7.27D-01 CP: 8.28D-01 6.93D-01 E= -2465.42981268089 Delta-E= -0.000000976976 Rises=F Damp=F DIIS: error= 8.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.42981268089 IErMin= 8 ErrMin= 8.15D-06 ErrMax= 8.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.479D-02-0.217D-02 0.141D-02 0.380D-01 0.154D+00 Coeff-Com: 0.277D+00 0.536D+00 Coeff: 0.115D-03-0.479D-02-0.217D-02 0.141D-02 0.380D-01 0.154D+00 Coeff: 0.277D+00 0.536D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=5.54D-05 DE=-9.77D-07 OVMax= 6.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 9.98D-01 1.05D+00 4.62D-01 9.09D-01 7.31D-01 CP: 8.38D-01 7.46D-01 8.38D-01 E= -2465.42981273502 Delta-E= -0.000000054130 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.42981273502 IErMin= 9 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-04-0.153D-02-0.488D-03-0.365D-02 0.208D-02 0.253D-01 Coeff-Com: 0.712D-01 0.336D+00 0.571D+00 Coeff: 0.587D-04-0.153D-02-0.488D-03-0.365D-02 0.208D-02 0.253D-01 Coeff: 0.712D-01 0.336D+00 0.571D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=2.30D-05 DE=-5.41D-08 OVMax= 4.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 9.98D-01 1.05D+00 4.62D-01 9.09D-01 7.35D-01 CP: 8.49D-01 7.59D-01 9.44D-01 8.33D-01 E= -2465.42981274817 Delta-E= -0.000000013146 Rises=F Damp=F DIIS: error= 8.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.42981274817 IErMin=10 ErrMin= 8.88D-07 ErrMax= 8.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04 0.131D-03 0.169D-03-0.203D-02-0.569D-02-0.155D-01 Coeff-Com: -0.158D-01 0.657D-01 0.263D+00 0.710D+00 Coeff: 0.103D-04 0.131D-03 0.169D-03-0.203D-02-0.569D-02-0.155D-01 Coeff: -0.158D-01 0.657D-01 0.263D+00 0.710D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.19D-05 DE=-1.31D-08 OVMax= 2.71D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.87D-08 CP: 9.98D-01 1.05D+00 4.63D-01 9.10D-01 7.36D-01 CP: 8.52D-01 7.71D-01 9.92D-01 9.34D-01 9.34D-01 E= -2465.42981274928 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.42981274928 IErMin=11 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-06 0.210D-03 0.138D-03-0.783D-03-0.331D-02-0.107D-01 Coeff-Com: -0.151D-01 0.406D-02 0.872D-01 0.376D+00 0.562D+00 Coeff: 0.512D-06 0.210D-03 0.138D-03-0.783D-03-0.331D-02-0.107D-01 Coeff: -0.151D-01 0.406D-02 0.872D-01 0.376D+00 0.562D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=2.77D-06 DE=-1.11D-09 OVMax= 8.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 9.98D-01 1.05D+00 4.63D-01 9.10D-01 7.36D-01 CP: 8.53D-01 7.73D-01 1.00D+00 9.60D-01 1.00D+00 CP: 9.34D-01 E= -2465.42981274965 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.42981274965 IErMin=12 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-06 0.929D-04 0.492D-04-0.151D-03-0.102D-02-0.365D-02 Coeff-Com: -0.583D-02-0.568D-02 0.143D-01 0.116D+00 0.320D+00 0.566D+00 Coeff: -0.835D-06 0.929D-04 0.492D-04-0.151D-03-0.102D-02-0.365D-02 Coeff: -0.583D-02-0.568D-02 0.143D-01 0.116D+00 0.320D+00 0.566D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=8.37D-07 DE=-3.76D-10 OVMax= 3.64D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 9.98D-01 1.05D+00 4.63D-01 9.10D-01 7.37D-01 CP: 8.53D-01 7.74D-01 1.01D+00 9.70D-01 1.02D+00 CP: 1.01D+00 8.41D-01 E= -2465.42981274972 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.42981274972 IErMin=13 ErrMin= 3.65D-08 ErrMax= 3.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-06 0.235D-04 0.839D-05 0.147D-04-0.144D-03-0.632D-03 Coeff-Com: -0.121D-02-0.329D-02-0.240D-02 0.162D-01 0.993D-01 0.282D+00 Coeff-Com: 0.610D+00 Coeff: -0.512D-06 0.235D-04 0.839D-05 0.147D-04-0.144D-03-0.632D-03 Coeff: -0.121D-02-0.329D-02-0.240D-02 0.162D-01 0.993D-01 0.282D+00 Coeff: 0.610D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=4.34D-07 DE=-6.55D-11 OVMax= 1.93D-06 SCF Done: E(RB3LYP) = -2465.42981275 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0385 KE= 2.373999038519D+03 PE=-1.494835929213D+04 EE= 5.519988417705D+03 Leave Link 502 at Mon Dec 8 19:14:25 2025, MaxMem= 4026531840 cpu: 808.8 elap: 33.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:14:25 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= 19306 NPrTT= 120500 LenC2= 14759 LenP2D= 48874. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:14:26 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:14:26 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:14:34 2025, MaxMem= 4026531840 cpu: 201.2 elap: 8.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.46158673D+01-6.73903742D+00 4.12441925D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.005917902 -0.004967407 0.002850075 2 8 -0.007533279 0.000567759 -0.002872284 3 8 -0.004631215 -0.000867832 -0.001415795 4 8 0.000091882 0.004085891 0.001363543 5 6 -0.002305455 -0.000838749 -0.003145286 6 1 0.000647927 -0.001075475 -0.000068108 7 1 -0.000918921 0.000197151 0.000936107 8 6 0.002476959 0.004518135 -0.001300123 9 1 -0.001798340 0.000540115 -0.000269132 10 8 -0.000819711 -0.004674014 0.002147217 11 6 0.001896436 0.002780194 -0.000208685 12 1 0.000746207 0.002094742 0.001293200 13 7 -0.003641398 0.003282396 -0.006888110 14 6 -0.003584047 -0.001383429 0.003266766 15 1 0.005037642 -0.001402059 -0.000162041 16 7 0.000392466 -0.000022367 -0.005032480 17 6 -0.003639584 -0.001559583 0.007534872 18 6 0.019203475 0.016186962 -0.005746842 19 8 -0.024975432 0.039995435 0.013156238 20 7 -0.003468840 -0.005860386 0.001401207 21 1 0.000199225 0.001556092 -0.000352955 22 6 0.008296132 -0.002235730 -0.001667497 23 7 -0.003108534 0.001486800 0.000820143 24 1 -0.000157168 -0.000662540 0.000104403 25 1 0.000683537 0.000342713 -0.000176402 26 7 -0.004518561 0.000025239 0.000016218 27 6 0.003217505 -0.001884868 0.001288824 28 6 0.000652149 0.000445073 -0.004218605 29 1 -0.000885929 -0.000024530 0.000499419 30 6 -0.000453679 0.001993300 0.003329518 31 1 0.000490259 0.001531865 -0.001339930 32 1 -0.000626220 -0.000815682 0.001280872 33 8 0.003567612 0.002826267 0.002420728 34 78 -0.006491599 -0.000045639 0.001503202 35 7 -0.005486389 -0.008201539 -0.007967991 36 7 0.018383002 -0.050929585 -0.009119018 37 7 0.001358956 0.000864414 0.002309018 38 1 -0.000823641 0.001201657 -0.000087346 39 1 0.000628046 -0.000053585 0.000382467 40 1 0.000054648 -0.000237373 -0.000895627 41 1 0.001101200 -0.002914738 -0.002319997 42 1 -0.002220888 0.004820631 -0.001363259 43 1 0.000163235 -0.002645414 0.000322081 44 1 0.000397982 0.002259269 -0.002310270 45 1 -0.000685387 0.002496119 0.004540866 46 1 0.011665695 0.000847267 0.003099463 47 15 0.000419697 -0.000361710 -0.003790805 48 8 0.000187899 -0.000029553 0.004010213 49 8 -0.002985419 0.001693158 0.001972020 50 8 0.000594919 -0.003109309 -0.001207581 51 6 -0.000792262 -0.000645418 -0.000570997 52 1 -0.000659163 -0.000438805 -0.000561264 53 1 -0.000758984 -0.000318208 -0.000079181 54 1 0.000124436 -0.000907657 0.000397011 55 8 -0.000822140 -0.000805954 0.002350011 56 6 -0.000032816 0.000286456 -0.000354923 57 1 -0.000353284 0.000094972 0.000358602 58 1 0.000238716 0.000590061 -0.000601348 59 1 0.000342534 0.000309002 0.001139581 ------------------------------------------------------------------- Cartesian Forces: Max 0.050929585 RMS 0.006439600 Leave Link 716 at Mon Dec 8 19:14:34 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 0.144140136 RMS 0.017161550 Search for a local minimum. Step number 11 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17162D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 1.42D-02 DEPred=-8.26D-03 R=-1.72D+00 Trust test=-1.72D+00 RLast= 5.93D-01 DXMaxT set to 1.50D-01 ITU= -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00230 0.00235 0.00240 0.00257 Eigenvalues --- 0.00296 0.00537 0.00630 0.00657 0.00667 Eigenvalues --- 0.00806 0.00884 0.00980 0.01102 0.01236 Eigenvalues --- 0.01462 0.01520 0.01650 0.01836 0.01894 Eigenvalues --- 0.02115 0.02156 0.02245 0.02311 0.02408 Eigenvalues --- 0.02592 0.02764 0.02769 0.03054 0.03189 Eigenvalues --- 0.03305 0.03416 0.03549 0.03668 0.03802 Eigenvalues --- 0.03977 0.04027 0.04118 0.04148 0.04296 Eigenvalues --- 0.04481 0.04833 0.05232 0.05673 0.05767 Eigenvalues --- 0.05924 0.06266 0.06310 0.06581 0.07493 Eigenvalues --- 0.07660 0.08202 0.09146 0.09718 0.09783 Eigenvalues --- 0.10120 0.10200 0.10309 0.11263 0.11320 Eigenvalues --- 0.12012 0.13199 0.13708 0.13987 0.14763 Eigenvalues --- 0.15319 0.15651 0.15780 0.15912 0.15980 Eigenvalues --- 0.15986 0.15992 0.15994 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16019 0.16046 Eigenvalues --- 0.16098 0.16332 0.16504 0.16908 0.17284 Eigenvalues --- 0.17377 0.17903 0.19284 0.20301 0.20681 Eigenvalues --- 0.21379 0.23261 0.23405 0.23574 0.24036 Eigenvalues --- 0.24298 0.24905 0.24929 0.24970 0.24978 Eigenvalues --- 0.24991 0.24997 0.24999 0.25002 0.25130 Eigenvalues --- 0.26018 0.27381 0.28306 0.28568 0.31107 Eigenvalues --- 0.33144 0.33507 0.33779 0.34178 0.34189 Eigenvalues --- 0.34199 0.34286 0.34313 0.34355 0.34368 Eigenvalues --- 0.34399 0.34590 0.34596 0.34722 0.34821 Eigenvalues --- 0.34918 0.35047 0.36038 0.36105 0.37294 Eigenvalues --- 0.37515 0.38398 0.40153 0.41406 0.42261 Eigenvalues --- 0.42579 0.42929 0.43236 0.43305 0.43470 Eigenvalues --- 0.43514 0.43653 0.43751 0.43768 0.43968 Eigenvalues --- 0.44298 0.44434 0.46534 0.48589 0.48902 Eigenvalues --- 0.49836 0.50661 0.52040 0.54312 0.57531 Eigenvalues --- 0.58364 0.61269 0.62910 0.65032 0.66127 Eigenvalues --- 0.66929 0.67790 0.85547 0.94571 1.78414 Eigenvalues --- 5.06870 RFO step: Lambda=-1.92414861D-02 EMin= 2.14292994D-03 Quartic linear search produced a step of -0.67961. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.15832280 RMS(Int)= 0.00428577 Iteration 2 RMS(Cart)= 0.01077859 RMS(Int)= 0.00034320 Iteration 3 RMS(Cart)= 0.00004962 RMS(Int)= 0.00034286 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034286 ITry= 1 IFail=0 DXMaxC= 8.23D-01 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 2.82500 -0.00802 -0.00966 -0.00124 -0.01091 2.81410 R2 2.91217 0.00343 0.00325 0.00122 0.00447 2.91664 R3 3.08398 0.00321 0.00382 -0.00037 0.00345 3.08743 R4 3.11374 -0.00287 0.00213 -0.00035 0.00177 3.11551 R5 2.71374 0.00568 -0.00367 0.00600 0.00232 2.71607 R6 2.06953 0.00019 0.00003 0.00031 0.00033 2.06986 R7 2.07273 -0.00076 -0.00034 -0.00095 -0.00129 2.07143 R8 2.86633 -0.00042 0.00511 0.00500 0.01010 2.87643 R9 2.06810 -0.00020 -0.00122 0.00077 -0.00045 2.06765 R10 2.77108 -0.00637 -0.00589 0.00036 -0.00558 2.76550 R11 2.92367 0.00259 -0.00217 0.00492 0.00265 2.92632 R12 2.63515 -0.00507 0.00334 -0.00332 0.00008 2.63522 R13 2.06094 0.00166 0.00147 0.00083 0.00229 2.06324 R14 2.84041 -0.00463 -0.00531 0.00330 -0.00201 2.83840 R15 2.89726 -0.00259 -0.00411 0.00508 0.00106 2.89832 R16 2.55183 -0.02380 0.00481 -0.00380 0.00095 2.55278 R17 2.60284 -0.02503 -0.00992 0.00097 -0.00890 2.59395 R18 2.04012 0.00488 0.00378 0.00679 0.01057 2.05069 R19 2.52405 -0.00403 -0.00362 0.00174 -0.00192 2.52214 R20 2.64458 0.07704 0.01410 0.00338 0.01744 2.66201 R21 3.87535 0.04342 0.03909 -0.04360 -0.00453 3.87083 R22 2.69066 0.03436 -0.00129 0.00679 0.00549 2.69615 R23 2.64396 0.03335 -0.00098 0.00628 0.00537 2.64934 R24 2.34542 -0.00936 0.00515 -0.00424 0.00091 2.34633 R25 2.66247 -0.00419 -0.00082 0.00059 -0.00025 2.66222 R26 1.91806 0.00001 -0.00158 0.00088 -0.00071 1.91736 R27 2.61213 -0.01697 -0.00260 -0.00120 -0.00380 2.60834 R28 2.54723 0.00203 0.00796 -0.00296 0.00500 2.55223 R29 2.49548 -0.02435 -0.01438 0.00285 -0.01152 2.48396 R30 1.91081 -0.00062 -0.00199 0.00087 -0.00112 1.90968 R31 1.90505 -0.00061 -0.00247 0.00109 -0.00137 1.90368 R32 2.53599 -0.00126 0.00666 -0.00290 0.00377 2.53976 R33 2.07030 -0.00059 -0.00079 0.00028 -0.00051 2.06979 R34 2.88168 -0.00118 0.00398 0.00149 0.00546 2.88714 R35 2.66181 -0.00145 -0.00750 0.00158 -0.00593 2.65588 R36 2.07132 -0.00186 -0.00250 -0.00145 -0.00395 2.06737 R37 2.06301 0.00055 -0.00041 0.00131 0.00090 2.06391 R38 3.23110 -0.00485 -0.01607 0.01267 -0.00340 3.22770 R39 3.92391 0.00461 0.00273 -0.01673 -0.01400 3.90991 R40 3.98714 -0.01699 -0.00331 -0.00957 -0.01287 3.97426 R41 3.99996 -0.00149 0.00495 -0.00857 -0.00360 3.99636 R42 1.92812 -0.00055 0.00075 -0.00075 0.00001 1.92813 R43 1.93416 -0.00144 -0.00280 0.00101 -0.00179 1.93237 R44 2.07926 0.00550 -0.02083 0.02758 0.00675 2.08601 R45 1.93247 -0.00117 -0.00125 0.00037 -0.00088 1.93159 R46 1.95250 0.00529 0.00740 -0.00600 0.00140 1.95390 R47 1.92976 0.00087 -0.00020 0.00025 0.00005 1.92982 R48 1.93227 -0.00028 0.00017 -0.00091 -0.00074 1.93153 R49 1.93031 0.00067 0.00055 -0.00047 0.00007 1.93039 R50 1.93250 -0.00062 -0.00038 -0.00064 -0.00103 1.93147 R51 2.84127 -0.00376 -0.00394 -0.00344 -0.00738 2.83389 R52 2.84525 -0.00304 -0.00145 -0.00358 -0.00503 2.84022 R53 3.15746 -0.00554 -0.00797 0.00820 0.00023 3.15769 R54 2.68498 -0.00296 -0.00599 -0.00171 -0.00770 2.67728 R55 2.07410 -0.00072 -0.00054 0.00030 -0.00024 2.07386 R56 2.07609 -0.00050 -0.00107 0.00093 -0.00014 2.07596 R57 2.07987 -0.00083 -0.00135 0.00076 -0.00058 2.07929 R58 2.69655 -0.00115 -0.00764 0.00425 -0.00339 2.69316 R59 2.06933 -0.00028 -0.00000 -0.00010 -0.00010 2.06923 R60 2.07813 -0.00084 -0.00097 0.00075 -0.00022 2.07791 R61 2.07046 -0.00120 -0.00281 0.00089 -0.00192 2.06854 A1 2.09861 0.00199 0.00415 -0.00192 0.00212 2.10074 A2 1.99782 0.00247 0.00745 0.00501 0.01242 2.01024 A3 1.95277 -0.00065 0.00114 -0.00171 -0.00062 1.95216 A4 1.77009 -0.00095 -0.00657 0.00896 0.00236 1.77245 A5 1.87462 -0.00250 -0.00160 -0.01507 -0.01666 1.85796 A6 1.72611 -0.00103 -0.00742 0.00644 -0.00098 1.72513 A7 2.11189 0.02345 0.02567 -0.01427 0.01140 2.12329 A8 1.88749 0.00300 0.00785 -0.01582 -0.00810 1.87939 A9 1.93940 0.01035 0.00239 -0.00294 -0.00034 1.93906 A10 1.91397 -0.02262 -0.02359 0.02877 0.00523 1.91920 A11 1.89858 -0.00214 0.00341 -0.00491 -0.00146 1.89712 A12 1.90389 0.00381 0.01253 -0.00964 0.00283 1.90672 A13 1.91985 0.00764 -0.00219 0.00370 0.00165 1.92150 A14 1.89037 0.00658 0.01743 -0.01315 0.00414 1.89450 A15 1.92396 -0.01815 -0.01234 0.00484 -0.00734 1.91662 A16 2.05693 0.00609 -0.01627 0.01958 0.00342 2.06034 A17 1.86962 0.00406 0.00311 -0.00440 -0.00130 1.86832 A18 1.89176 -0.00508 0.00323 -0.00436 -0.00120 1.89056 A19 1.82264 0.00639 0.00560 -0.00403 0.00173 1.82438 A20 1.91029 -0.00557 -0.00235 0.00405 0.00160 1.91189 A21 1.92397 0.00030 0.00207 0.00263 0.00478 1.92875 A22 1.93393 -0.00836 -0.01108 -0.01627 -0.02731 1.90663 A23 1.89038 0.00581 0.00117 0.00165 0.00279 1.89317 A24 1.79848 0.01229 0.00368 0.01101 0.01464 1.81312 A25 1.96981 -0.00035 -0.01164 0.01037 -0.00133 1.96849 A26 1.94686 -0.01003 0.01555 -0.00972 0.00570 1.95256 A27 2.21336 -0.02468 0.01565 -0.02054 -0.00489 2.20847 A28 2.19188 0.01916 -0.01521 0.02280 0.00759 2.19947 A29 1.87727 0.00554 -0.00143 -0.00053 -0.00206 1.87520 A30 2.13955 -0.01595 0.00045 0.00272 0.00338 2.14293 A31 1.95388 0.02814 0.00267 0.00108 0.00387 1.95775 A32 2.18872 -0.01232 -0.00525 -0.00173 -0.00672 2.18200 A33 1.84411 -0.01986 -0.00191 0.00215 0.00026 1.84437 A34 2.15349 -0.12429 -0.02087 -0.03546 -0.05596 2.09753 A35 2.28460 0.14414 0.02345 0.03051 0.05385 2.33845 A36 2.31709 0.08147 0.01944 0.00846 0.02802 2.34510 A37 1.88950 -0.02770 -0.00540 -0.00598 -0.01137 1.87813 A38 2.07656 -0.05370 -0.01413 -0.00254 -0.01661 2.05995 A39 2.24591 0.04532 0.01822 0.00357 0.02187 2.26777 A40 1.94133 0.01846 0.00634 0.00029 0.00669 1.94802 A41 2.09414 -0.06338 -0.02365 -0.00461 -0.02815 2.06599 A42 1.97834 -0.00470 -0.00082 0.00045 -0.00037 1.97797 A43 2.19093 0.01220 0.00256 0.00048 0.00302 2.19395 A44 2.11260 -0.00746 -0.00164 -0.00095 -0.00257 2.11003 A45 2.06543 0.00180 -0.00452 0.00036 -0.00416 2.06127 A46 2.13843 -0.00734 -0.00290 0.00018 -0.00271 2.13572 A47 2.07929 0.00556 0.00745 -0.00055 0.00690 2.08618 A48 2.05089 -0.00070 -0.00252 0.00011 -0.00240 2.04848 A49 2.15387 0.00081 0.00109 -0.00008 0.00101 2.15487 A50 2.07776 -0.00011 0.00156 -0.00018 0.00138 2.07913 A51 1.99316 0.00714 -0.00055 0.00162 0.00110 1.99426 A52 1.85644 0.01427 0.00717 0.00277 0.00999 1.86643 A53 2.20228 -0.03779 -0.01658 -0.00227 -0.01887 2.18341 A54 2.22429 0.02349 0.00928 -0.00048 0.00880 2.23309 A55 1.95404 0.00361 0.00288 -0.00321 -0.00023 1.95381 A56 1.77583 -0.00481 -0.00181 0.00307 0.00115 1.77698 A57 1.91691 -0.00045 -0.00067 0.00237 0.00175 1.91866 A58 2.01287 -0.00331 -0.01128 0.00854 -0.00271 2.01016 A59 1.95040 -0.00162 -0.00399 0.00075 -0.00332 1.94707 A60 1.84311 0.00653 0.01583 -0.01174 0.00411 1.84722 A61 1.75023 0.00020 0.00113 -0.00137 -0.00019 1.75004 A62 1.94328 -0.00246 0.00056 -0.00515 -0.00458 1.93870 A63 1.95369 0.00244 0.00591 -0.00213 0.00383 1.95752 A64 1.94938 -0.00501 -0.01653 0.00762 -0.00895 1.94044 A65 1.93204 0.00502 0.01050 0.00037 0.01090 1.94294 A66 1.92918 -0.00014 -0.00155 0.00061 -0.00095 1.92823 A67 2.02550 -0.00629 -0.00435 -0.01104 -0.01538 2.01011 A68 1.56731 -0.04198 0.00741 -0.03391 -0.02667 1.54063 A69 1.58548 0.08413 0.02917 0.01599 0.04443 1.62991 A70 1.57553 0.00195 -0.02170 0.01260 -0.00905 1.56647 A71 1.55936 -0.04520 -0.01771 0.01250 -0.00552 1.55384 A72 2.00896 -0.00664 -0.01070 -0.00253 -0.01330 1.99566 A73 1.96410 0.00331 -0.00095 0.00674 0.00566 1.96976 A74 1.87934 0.01475 0.01088 -0.01068 0.00031 1.87964 A75 1.87107 0.00158 -0.00010 -0.00072 -0.00114 1.86993 A76 1.99596 -0.01091 0.00334 -0.00967 -0.00621 1.98975 A77 1.72563 -0.00146 -0.00123 0.02055 0.01940 1.74503 A78 1.94153 0.00126 -0.00020 0.00076 0.00071 1.94223 A79 1.93012 -0.00002 0.00056 -0.00952 -0.00907 1.92105 A80 1.97700 -0.00086 -0.00094 0.00374 0.00273 1.97973 A81 1.78622 -0.00245 0.00098 0.00239 0.00350 1.78972 A82 1.89459 0.00395 -0.00397 0.00509 0.00125 1.89584 A83 1.92484 -0.00195 0.00372 -0.00243 0.00107 1.92590 A84 1.94232 -0.00281 -0.00183 0.00094 -0.00101 1.94132 A85 1.95451 0.00213 0.00509 -0.00576 -0.00052 1.95399 A86 1.96883 -0.00016 -0.00286 0.00139 -0.00149 1.96734 A87 1.84466 0.00229 0.00211 0.00005 0.00223 1.84689 A88 1.88814 -0.00280 -0.00258 0.00151 -0.00133 1.88681 A89 1.85878 0.00153 0.00022 0.00201 0.00244 1.86122 A90 1.87925 0.00092 -0.00038 -0.00046 -0.00080 1.87845 A91 1.87500 -0.00142 -0.00438 -0.00371 -0.00805 1.86694 A92 1.63444 -0.00251 -0.00686 0.00017 -0.00667 1.62777 A93 2.13027 0.00265 0.02038 -0.00152 0.01887 2.14914 A94 1.93663 -0.00033 -0.00565 0.00219 -0.00346 1.93318 A95 1.93961 -0.00064 -0.01000 0.00316 -0.00683 1.93278 A96 2.01644 -0.00355 -0.00806 -0.00453 -0.01259 2.00386 A97 1.87826 -0.00041 0.00334 -0.00155 0.00179 1.88004 A98 1.94561 -0.00083 -0.00167 0.00085 -0.00082 1.94479 A99 1.94488 -0.00017 0.00064 0.00135 0.00199 1.94686 A100 1.89625 0.00083 -0.00110 0.00049 -0.00061 1.89564 A101 1.89841 0.00047 -0.00009 -0.00036 -0.00045 1.89796 A102 1.89927 0.00017 -0.00109 -0.00081 -0.00190 1.89737 A103 2.05285 -0.00092 -0.00803 0.00255 -0.00548 2.04737 A104 1.94000 -0.00045 0.00126 -0.00048 0.00078 1.94079 A105 1.94188 0.00029 0.00333 0.00088 0.00421 1.94609 A106 1.86456 -0.00012 0.00255 -0.00103 0.00152 1.86608 A107 1.89994 0.00004 -0.00358 0.00099 -0.00258 1.89736 A108 1.91716 0.00019 -0.00078 -0.00003 -0.00081 1.91636 A109 1.89974 0.00005 -0.00281 -0.00039 -0.00319 1.89655 A110 3.14484 0.03892 0.01147 0.02849 0.03891 3.18375 A111 3.13488 -0.04326 -0.03941 0.02510 -0.01457 3.12031 A112 3.06815 -0.00181 0.03381 -0.05789 -0.02408 3.04407 A113 3.08027 0.01600 0.03173 -0.04833 -0.01729 3.06298 D1 1.07441 0.00203 -0.01698 0.03612 0.01911 1.09352 D2 -2.92192 0.00548 -0.01184 0.04395 0.03217 -2.88975 D3 -1.00362 0.00235 -0.01699 0.03205 0.01501 -0.98861 D4 0.68353 -0.00119 0.01395 -0.02622 -0.01222 0.67131 D5 -1.65536 -0.00121 0.00876 -0.00923 -0.00050 -1.65586 D6 2.79494 0.00081 0.01888 -0.01752 0.00136 2.79630 D7 1.21056 0.00099 0.00386 -0.01641 -0.01256 1.19800 D8 -0.87206 -0.00441 -0.00680 0.00127 -0.00554 -0.87761 D9 -2.99834 -0.00556 0.00993 -0.02091 -0.01095 -3.00929 D10 -2.92494 0.00784 0.01310 0.00589 0.01892 -2.90603 D11 -0.88460 0.00641 0.01991 -0.00434 0.01565 -0.86896 D12 1.20423 0.00456 0.00628 0.00841 0.01443 1.21866 D13 -0.86081 0.00049 0.01594 -0.00215 0.01384 -0.84697 D14 1.17953 -0.00093 0.02275 -0.01239 0.01057 1.19010 D15 -3.01482 -0.00278 0.00912 0.00036 0.00936 -3.00547 D16 1.22031 0.00480 0.02656 -0.01182 0.01478 1.23509 D17 -3.02254 0.00338 0.03336 -0.02205 0.01151 -3.01103 D18 -0.93371 0.00153 0.01974 -0.00931 0.01030 -0.92341 D19 1.98707 -0.00150 -0.01883 0.01831 -0.00048 1.98659 D20 -2.24292 -0.00110 -0.00296 0.00268 -0.00024 -2.24316 D21 -0.23854 -0.00218 0.00467 -0.00598 -0.00135 -0.23989 D22 0.59709 0.00925 0.00269 -0.00403 -0.00136 0.59573 D23 -1.56204 0.01433 0.01580 -0.01450 0.00128 -1.56077 D24 2.77454 0.00942 -0.00091 -0.00361 -0.00454 2.77000 D25 -1.55622 0.00011 -0.01139 0.00289 -0.00852 -1.56473 D26 2.56783 0.00519 0.00173 -0.00758 -0.00588 2.56195 D27 0.62122 0.00027 -0.01499 0.00331 -0.01169 0.60953 D28 2.73822 -0.00538 -0.01908 0.01169 -0.00735 2.73087 D29 0.57908 -0.00030 -0.00596 0.00122 -0.00471 0.57437 D30 -1.36753 -0.00522 -0.02268 0.01211 -0.01052 -1.37805 D31 1.95868 0.00629 -0.01555 0.02505 0.00951 1.96819 D32 -2.34501 0.01661 -0.01619 0.03068 0.01442 -2.33058 D33 -0.20426 0.00265 -0.00316 0.00932 0.00618 -0.19808 D34 1.10006 -0.00106 0.05676 -0.02599 0.03076 1.13082 D35 -1.99707 -0.00205 0.08025 -0.08307 -0.00262 -1.99970 D36 -3.12548 0.00221 0.05605 -0.02438 0.03153 -3.09394 D37 0.06057 0.00122 0.07954 -0.08146 -0.00185 0.05873 D38 -1.00753 0.00409 0.05248 -0.01036 0.04196 -0.96558 D39 2.17852 0.00309 0.07596 -0.06743 0.00857 2.18709 D40 0.56175 -0.00168 -0.00091 -0.00873 -0.00962 0.55213 D41 -1.50306 0.00500 0.01725 -0.01462 0.00265 -1.50042 D42 2.61088 0.00523 0.01441 -0.00994 0.00449 2.61537 D43 -1.57345 -0.00596 0.00324 -0.02007 -0.01680 -1.59025 D44 2.64492 0.00073 0.02140 -0.02596 -0.00454 2.64038 D45 0.47568 0.00095 0.01857 -0.02128 -0.00269 0.47299 D46 2.69461 -0.01464 -0.00399 -0.03419 -0.03823 2.65638 D47 0.62980 -0.00796 0.01417 -0.04008 -0.02597 0.60383 D48 -1.53944 -0.00773 0.01134 -0.03540 -0.02413 -1.56357 D49 -0.07212 -0.00247 0.00005 -0.00527 -0.00584 -0.07797 D50 3.11600 0.00076 0.03208 -0.05149 -0.01981 3.09619 D51 3.03155 -0.00116 -0.02067 0.04403 0.02268 3.05424 D52 -0.06351 0.00207 0.01137 -0.00219 0.00872 -0.05479 D53 3.12053 -0.00118 -0.02218 0.04529 0.02282 -3.13983 D54 -0.03981 -0.00274 -0.02767 0.04673 0.01870 -0.02111 D55 0.01627 -0.00126 -0.00329 -0.00205 -0.00518 0.01109 D56 3.13910 -0.00282 -0.00878 -0.00062 -0.00930 3.12981 D57 0.08255 -0.00412 -0.01468 0.00562 -0.00859 0.07396 D58 -3.01592 -0.00839 -0.04442 0.06543 0.01825 -2.99767 D59 -3.01094 -0.00072 0.01806 -0.04230 -0.02326 -3.03420 D60 0.17377 -0.00498 -0.01168 0.01751 0.00359 0.17735 D61 3.06175 0.01267 0.03348 -0.01402 0.01933 3.08108 D62 -0.06959 0.00529 0.01229 -0.00643 0.00553 -0.06405 D63 -0.12748 0.00752 0.06636 -0.08247 -0.01712 -0.14460 D64 3.02437 0.00015 0.04517 -0.07488 -0.03091 2.99346 D65 0.53162 0.01259 0.08130 -0.01250 0.06891 0.60053 D66 -2.67064 0.03172 0.11363 -0.06190 0.05338 -2.61727 D67 -2.55504 0.01432 0.04339 0.06515 0.10765 -2.44739 D68 0.52589 0.03346 0.07572 0.01575 0.09211 0.61800 D69 -1.61545 0.00401 0.04032 -0.01543 0.02401 -1.59144 D70 0.42313 0.00026 0.05324 -0.03838 0.01379 0.43692 D71 2.54096 -0.00417 0.04229 -0.02758 0.01304 2.55400 D72 1.53219 0.01755 0.03188 0.03218 0.06503 1.59722 D73 -2.71242 0.01380 0.04480 0.00923 0.05481 -2.65761 D74 -0.59459 0.00937 0.03385 0.02003 0.05406 -0.54053 D75 -0.11437 0.00127 0.01001 -0.01272 -0.00308 -0.11745 D76 3.09280 -0.00328 -0.01108 0.00114 -0.00998 3.08282 D77 3.01609 0.00950 0.03288 -0.02096 0.01187 3.02797 D78 -0.05993 0.00495 0.01180 -0.00710 0.00498 -0.05495 D79 0.03301 -0.00216 -0.00561 0.00526 -0.00026 0.03275 D80 -3.08951 0.00030 0.00050 0.00382 0.00440 -3.08511 D81 -3.09997 -0.00926 -0.02295 0.01155 -0.01173 -3.11171 D82 0.06069 -0.00680 -0.01684 0.01011 -0.00707 0.05361 D83 3.12113 0.00158 0.00041 0.00122 0.00165 3.12278 D84 0.03444 0.00096 -0.00145 0.00151 0.00007 0.03451 D85 0.03862 -0.00683 -0.01945 0.01337 -0.00631 0.03231 D86 -3.04806 -0.00745 -0.02131 0.01367 -0.00789 -3.05595 D87 3.13350 -0.00062 -0.00083 0.00124 0.00038 3.13388 D88 0.00134 -0.00264 -0.00604 0.00291 -0.00325 -0.00191 D89 0.05075 -0.00143 -0.00285 0.00152 -0.00139 0.04936 D90 -3.08141 -0.00345 -0.00806 0.00318 -0.00502 -3.08643 D91 -3.10874 -0.00095 -0.00444 0.00263 -0.00183 -3.11057 D92 -0.00708 -0.00098 -0.00035 -0.00197 -0.00234 -0.00943 D93 0.02375 0.00093 0.00058 0.00103 0.00164 0.02539 D94 3.12540 0.00090 0.00467 -0.00357 0.00113 3.12653 D95 -0.01015 0.00081 0.00270 -0.00108 0.00164 -0.00851 D96 3.14095 -0.00121 -0.00254 0.00059 -0.00198 3.13897 D97 -3.14045 0.00474 0.01540 -0.00733 0.00822 -3.13223 D98 -0.02152 0.00254 0.00860 -0.00556 0.00314 -0.01839 D99 -0.67059 0.00479 0.00512 0.00415 0.00927 -0.66132 D100 1.38973 -0.00003 -0.00039 0.00063 0.00022 1.38995 D101 -2.73571 -0.00016 -0.00672 0.00716 0.00045 -2.73526 D102 -2.78938 0.00539 0.00871 0.00145 0.01021 -2.77917 D103 -0.72906 0.00057 0.00319 -0.00207 0.00115 -0.72790 D104 1.42869 0.00044 -0.00313 0.00446 0.00138 1.43007 D105 1.33126 0.00469 0.00937 0.00379 0.01314 1.34441 D106 -2.89160 -0.00013 0.00386 0.00027 0.00408 -2.88752 D107 -0.73386 -0.00026 -0.00247 0.00680 0.00432 -0.72954 D108 -1.32839 -0.00156 -0.04263 0.06659 0.02388 -1.30451 D109 0.85115 0.00162 -0.04225 0.06472 0.02249 0.87364 D110 3.05254 0.00101 -0.04791 0.06769 0.01985 3.07239 D111 1.80042 0.00094 0.02322 -0.01912 0.00409 1.80450 D112 -0.52343 -0.00207 0.00058 -0.01414 -0.01354 -0.53697 D113 -2.50425 -0.00016 0.01456 -0.01681 -0.00225 -2.50650 D114 1.15608 -0.00061 0.01308 -0.02360 -0.00941 1.14667 D115 -2.97628 -0.00103 0.00373 -0.02100 -0.01693 -2.99320 D116 -1.09294 0.00674 0.00772 0.00066 0.00893 -1.08401 D117 -2.05901 -0.00476 0.04675 -0.08306 -0.03634 -2.09535 D118 0.09182 -0.00518 0.03740 -0.08046 -0.04385 0.04796 D119 1.97516 0.00259 0.04140 -0.05880 -0.01800 1.95716 D120 -1.14699 -0.00248 0.04356 -0.08052 -0.03744 -1.18443 D121 0.80820 0.00364 0.05780 -0.09850 -0.04141 0.76679 D122 2.99616 0.00799 0.06446 -0.10140 -0.03717 2.95899 D123 0.98308 -0.00709 0.03500 -0.08870 -0.05346 0.92962 D124 2.93826 -0.00097 0.04924 -0.10669 -0.05742 2.88085 D125 -1.15696 0.00338 0.05590 -0.10958 -0.05318 -1.21014 D126 2.88235 -0.00985 0.02525 -0.05043 -0.02516 2.85719 D127 -1.44565 -0.00373 0.03949 -0.06841 -0.02912 -1.47477 D128 0.74232 0.00061 0.04616 -0.07131 -0.02489 0.71743 D129 -2.31648 0.00286 0.03493 -0.06481 -0.02977 -2.34624 D130 -0.34396 0.00059 0.03634 -0.06701 -0.03038 -0.37434 D131 1.82692 -0.00265 0.04099 -0.07483 -0.03397 1.79295 D132 0.89856 0.00468 0.00112 -0.00692 -0.00569 0.89287 D133 2.87107 0.00240 0.00253 -0.00912 -0.00630 2.86477 D134 -1.24123 -0.00083 0.00718 -0.01694 -0.00989 -1.25112 D135 -2.17505 -0.00159 -0.02761 -0.02145 -0.04932 -2.22437 D136 -0.11460 0.00083 -0.02281 -0.02456 -0.04752 -0.16212 D137 1.98213 0.00424 -0.02090 -0.02511 -0.04578 1.93635 D138 1.02787 -0.01759 -0.05934 0.02688 -0.03203 0.99584 D139 3.08831 -0.01516 -0.05454 0.02378 -0.03023 3.05809 D140 -1.09814 -0.01176 -0.05263 0.02322 -0.02849 -1.12663 D141 3.04181 -0.00087 -0.00242 -0.00040 -0.00284 3.03897 D142 -1.31282 -0.00102 -0.00689 -0.00037 -0.00728 -1.32010 D143 1.11727 0.00191 0.00723 0.00292 0.01018 1.12746 D144 -2.92560 -0.00048 0.03188 -0.05193 -0.02005 -2.94565 D145 -0.84797 -0.00021 0.03165 -0.05181 -0.02016 -0.86812 D146 1.27773 -0.00070 0.02951 -0.05130 -0.02179 1.25595 D147 -1.03888 0.00051 -0.02777 0.04839 0.02062 -1.01826 D148 1.08166 0.00045 -0.02915 0.04993 0.02078 1.10245 D149 -3.13023 0.00060 -0.02913 0.04933 0.02020 -3.11003 Item Value Threshold Converged? Maximum Force 0.144140 0.000450 NO RMS Force 0.017162 0.000300 NO Maximum Displacement 0.822534 0.001800 NO RMS Displacement 0.164406 0.001200 NO Predicted change in Energy=-1.335516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:14:34 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.367118 14.380641 -0.394943 2 8 0 21.689513 14.002898 0.176166 3 8 0 19.063328 13.853754 0.241186 4 8 0 20.072428 15.986198 -0.463057 5 6 0 20.880045 16.868181 -1.260324 6 1 0 20.686003 16.636334 -2.313097 7 1 0 21.946762 16.717255 -1.058109 8 6 0 20.495407 18.315159 -0.986044 9 1 0 20.938745 18.946237 -1.762165 10 8 0 19.043520 18.469784 -1.084859 11 6 0 18.521535 18.784974 0.169261 12 1 0 18.124632 19.802085 0.173781 13 7 0 17.317439 17.927036 0.434118 14 6 0 17.302423 16.583600 0.574881 15 1 0 18.185673 15.968456 0.436761 16 7 0 16.083185 16.120474 0.858223 17 6 0 15.229310 17.239640 0.805935 18 6 0 13.821801 17.427895 0.944023 19 8 0 12.912157 16.589465 1.049933 20 7 0 13.471647 18.790889 0.878325 21 1 0 12.473181 18.953451 0.956397 22 6 0 14.345617 19.837726 0.665104 23 7 0 13.840379 21.089490 0.621609 24 1 0 14.485906 21.844896 0.437515 25 1 0 12.860432 21.297036 0.728611 26 7 0 15.636521 19.653988 0.498990 27 6 0 16.024511 18.368944 0.565426 28 6 0 20.856939 18.915496 0.394853 29 1 0 21.800305 18.514822 0.781079 30 6 0 19.618154 18.570610 1.219877 31 1 0 19.643795 17.529545 1.555100 32 1 0 19.508856 19.244085 2.072716 33 8 0 20.885999 20.318334 0.314630 34 78 0 15.821788 14.154516 1.370501 35 7 0 17.664366 14.219205 2.309452 36 7 0 13.878042 14.075280 0.571407 37 7 0 15.711881 12.076870 1.749469 38 1 0 15.518094 11.554131 0.892775 39 1 0 16.593958 11.706841 2.107957 40 1 0 14.993670 11.838350 2.436453 41 1 0 13.231500 13.612267 1.213591 42 1 0 13.483159 15.028461 0.503664 43 1 0 13.830165 13.605918 -0.334290 44 1 0 17.701649 14.837201 3.120469 45 1 0 17.985974 13.298568 2.617079 46 1 0 18.425061 14.440644 1.540791 47 15 0 22.250174 20.972543 -0.478077 48 8 0 21.818129 21.396650 -1.850068 49 8 0 23.394542 20.029817 -0.231840 50 8 0 22.335460 22.287766 0.549095 51 6 0 23.464690 23.121149 0.355432 52 1 0 23.515910 23.816483 1.202933 53 1 0 24.394328 22.536646 0.324796 54 1 0 23.382745 23.702983 -0.574858 55 8 0 20.273258 14.037229 -2.004705 56 6 0 20.884100 12.829926 -2.452339 57 1 0 21.951632 12.812529 -2.209288 58 1 0 20.406067 11.946456 -2.005078 59 1 0 20.750288 12.788713 -3.537970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1221095 0.0544170 0.0403049 Leave Link 202 at Mon Dec 8 19:14:35 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4606.4341118746 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:14:35 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= 19306 NPrTT= 120500 LenC2= 14829 LenP2D= 49064. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.00D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 563 563 563 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:14:35 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:14:35 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.188926 0.183611 -0.139009 Rot= 0.999994 0.000138 0.002035 0.002801 Ang= 0.40 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.098279 0.111779 -0.067567 Rot= 0.999996 -0.002043 -0.001031 0.001505 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.20D-01 Max alpha theta= 7.470 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:14:36 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.40270368926 DIIS: error= 7.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.40270368926 IErMin= 1 ErrMin= 7.14D-03 ErrMax= 7.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 4.20D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 65.578 Goal= None Shift= 0.000 GapD= 65.578 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.99D-04 MaxDP=3.27D-02 OVMax= 5.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.99D-04 CP: 9.99D-01 E= -2465.44457425664 Delta-E= -0.041870567381 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.44457425664 IErMin= 2 ErrMin= 8.37D-04 ErrMax= 8.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 4.20D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03 Coeff-Com: 0.183D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.181D-01 0.982D+00 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=1.12D-02 DE=-4.19D-02 OVMax= 2.11D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-04 CP: 9.99D-01 1.01D+00 E= -2465.44295726985 Delta-E= 0.001616986789 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.44457425664 IErMin= 2 ErrMin= 8.37D-04 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: -0.207D-01 0.640D+00 0.381D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.449D-02 0.650D+00 0.354D+00 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=7.89D-03 DE= 1.62D-03 OVMax= 1.59D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 9.99D-01 1.06D+00 5.12D-01 E= -2465.44633188552 Delta-E= -0.003374615666 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.44633188552 IErMin= 4 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.120D-01 0.262D+00 0.163D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.262D+00 0.163D+00 0.587D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.73D-03 DE=-3.37D-03 OVMax= 2.83D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 9.99D-01 1.07D+00 5.12D-01 7.73D-01 E= -2465.44638690148 Delta-E= -0.000055015961 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.44638690148 IErMin= 5 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 6.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.326D-02 0.396D-01 0.275D-01 0.352D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.158D+00 0.842D+00 Coeff: -0.325D-02 0.395D-01 0.275D-01 0.352D+00 0.584D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.12D-03 DE=-5.50D-05 OVMax= 1.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.32D-06 CP: 9.99D-01 1.08D+00 5.12D-01 9.15D-01 8.65D-01 E= -2465.44640590616 Delta-E= -0.000019004678 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.44640590616 IErMin= 6 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.245D-01-0.129D-01 0.110D+00 0.371D+00 0.557D+00 Coeff: 0.221D-03-0.245D-01-0.129D-01 0.110D+00 0.371D+00 0.557D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=5.91D-04 DE=-1.90D-05 OVMax= 8.85D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 9.99D-01 1.08D+00 5.22D-01 9.49D-01 9.78D-01 CP: 7.29D-01 E= -2465.44641043044 Delta-E= -0.000004524286 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.44641043044 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 4.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.188D-01-0.103D-01 0.236D-01 0.151D+00 0.319D+00 Coeff-Com: 0.535D+00 Coeff: 0.489D-03-0.188D-01-0.103D-01 0.236D-01 0.151D+00 0.319D+00 Coeff: 0.535D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.15D-04 DE=-4.52D-06 OVMax= 3.21D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 1.08D+00 5.24D-01 9.66D-01 9.98D-01 CP: 8.01D-01 7.92D-01 E= -2465.44641094795 Delta-E= -0.000000517505 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.44641094795 IErMin= 8 ErrMin= 8.52D-06 ErrMax= 8.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.469D-02-0.264D-02-0.124D-01-0.247D-02 0.423D-01 Coeff-Com: 0.291D+00 0.689D+00 Coeff: 0.212D-03-0.469D-02-0.264D-02-0.124D-01-0.247D-02 0.423D-01 Coeff: 0.291D+00 0.689D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.44D-04 DE=-5.18D-07 OVMax= 2.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 9.99D-01 1.08D+00 5.25D-01 9.72D-01 1.02D+00 CP: 8.33D-01 8.92D-01 7.77D-01 E= -2465.44641104071 Delta-E= -0.000000092759 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.44641104071 IErMin= 9 ErrMin= 3.47D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 7.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-04 0.151D-03 0.222D-04-0.106D-01-0.245D-01-0.248D-01 Coeff-Com: 0.864D-01 0.402D+00 0.572D+00 Coeff: 0.502D-04 0.151D-03 0.222D-04-0.106D-01-0.245D-01-0.248D-01 Coeff: 0.864D-01 0.402D+00 0.572D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=4.22D-05 DE=-9.28D-08 OVMax= 6.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 9.99D-01 1.08D+00 5.25D-01 9.74D-01 1.03D+00 CP: 8.43D-01 9.26D-01 8.85D-01 6.95D-01 E= -2465.44641105522 Delta-E= -0.000000014516 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.44641105522 IErMin=10 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-05 0.746D-03 0.356D-03-0.510D-02-0.152D-01-0.210D-01 Coeff-Com: 0.172D-01 0.164D+00 0.353D+00 0.506D+00 Coeff: 0.506D-05 0.746D-03 0.356D-03-0.510D-02-0.152D-01-0.210D-01 Coeff: 0.172D-01 0.164D+00 0.353D+00 0.506D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=9.08D-06 DE=-1.45D-08 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 9.99D-01 1.08D+00 5.25D-01 9.74D-01 1.03D+00 CP: 8.45D-01 9.37D-01 9.00D-01 7.46D-01 5.76D-01 E= -2465.44641105738 Delta-E= -0.000000002158 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.44641105738 IErMin=11 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05 0.431D-03 0.204D-03-0.192D-02-0.649D-02-0.978D-02 Coeff-Com: 0.211D-02 0.565D-01 0.148D+00 0.287D+00 0.524D+00 Coeff: -0.209D-05 0.431D-03 0.204D-03-0.192D-02-0.649D-02-0.978D-02 Coeff: 0.211D-02 0.565D-01 0.148D+00 0.287D+00 0.524D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=1.90D-06 DE=-2.16D-09 OVMax= 2.55D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 9.99D-01 1.08D+00 5.25D-01 9.75D-01 1.03D+00 CP: 8.45D-01 9.38D-01 9.05D-01 7.50D-01 6.26D-01 CP: 6.54D-01 E= -2465.44641105748 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.44641105748 IErMin=12 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.164D-03 0.743D-04-0.540D-03-0.204D-02-0.328D-02 Coeff-Com: -0.553D-03 0.143D-01 0.453D-01 0.106D+00 0.291D+00 0.550D+00 Coeff: -0.161D-05 0.164D-03 0.743D-04-0.540D-03-0.204D-02-0.328D-02 Coeff: -0.553D-03 0.143D-01 0.453D-01 0.106D+00 0.291D+00 0.550D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=6.63D-07 DE=-9.91D-11 OVMax= 7.47D-07 SCF Done: E(RB3LYP) = -2465.44641106 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0386 KE= 2.373821934377D+03 PE=-1.498340747863D+04 EE= 5.537705021316D+03 Leave Link 502 at Mon Dec 8 19:15:07 2025, MaxMem= 4026531840 cpu: 763.3 elap: 31.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:15:08 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= 19306 NPrTT= 120500 LenC2= 14829 LenP2D= 49064. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:15:08 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:15:08 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:15:17 2025, MaxMem= 4026531840 cpu: 203.9 elap: 8.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.38485002D+01-7.06257843D+00 4.08242308D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000241597 -0.005901465 -0.007017242 2 8 -0.000797846 0.000933324 0.001087889 3 8 -0.002770615 0.005094088 0.007469144 4 8 0.001841499 0.003005584 0.003733585 5 6 -0.001503206 0.000390927 -0.003959222 6 1 0.000695010 -0.000327764 0.000104623 7 1 -0.000525001 0.000267446 0.001163989 8 6 0.001664944 0.001863827 -0.001182451 9 1 -0.001090882 -0.000179059 -0.000526504 10 8 0.001321318 -0.002528651 0.001630342 11 6 -0.000308570 0.000501727 -0.001705284 12 1 0.000055881 0.000664622 0.001089227 13 7 -0.001855603 0.000346280 -0.002916192 14 6 0.000846703 -0.001111094 0.002626779 15 1 -0.000515246 0.002802215 -0.002986360 16 7 -0.005109413 0.005490191 -0.004411391 17 6 0.003749924 0.001306832 0.006054592 18 6 0.002861683 -0.001692116 -0.004172104 19 8 -0.000758425 -0.002219481 0.001904328 20 7 -0.000402745 0.000079364 0.000689043 21 1 0.000116106 0.000282637 -0.000237662 22 6 0.001719777 -0.001481877 -0.000555857 23 7 -0.000819778 0.000656701 0.000503597 24 1 -0.000239877 -0.000228457 0.000008682 25 1 0.000257780 0.000212188 -0.000145942 26 7 -0.000534391 0.000207063 -0.000607820 27 6 -0.000053609 -0.001106594 0.001599818 28 6 -0.000611164 -0.001212052 -0.002576185 29 1 -0.000803823 -0.000480279 0.000509911 30 6 -0.000007404 0.002006948 0.000890494 31 1 0.000500478 0.000270914 -0.000284275 32 1 -0.000147945 -0.000662755 0.000542097 33 8 0.002757780 0.002449160 0.001570503 34 78 -0.001551780 -0.001289239 0.002680929 35 7 0.009551402 0.001216200 -0.006779930 36 7 0.001001771 -0.004355401 -0.001062263 37 7 -0.001290236 0.000840877 0.002883864 38 1 0.000218438 0.000482876 -0.000422522 39 1 0.000886357 0.000040300 -0.000591403 40 1 0.000111716 -0.001021820 -0.000226513 41 1 0.001458586 -0.003386008 -0.001427887 42 1 -0.000585432 0.006825835 -0.000468805 43 1 -0.001260355 0.001521929 -0.000740870 44 1 -0.001094671 0.002004884 -0.000622208 45 1 -0.000484660 0.001925878 0.002121717 46 1 -0.005117076 -0.013976793 0.002217739 47 15 -0.002602003 0.002630552 0.003306601 48 8 0.000909328 -0.000297520 -0.000316058 49 8 0.000022540 -0.000007221 -0.000320119 50 8 -0.000298986 -0.003903575 -0.001943709 51 6 0.001088935 0.001246108 -0.000110230 52 1 -0.000607837 -0.000214577 -0.000459098 53 1 -0.000398031 -0.000191588 -0.000011248 54 1 0.000006020 -0.000550109 0.000185680 55 8 0.000076934 -0.000038140 0.002620407 56 6 0.000776869 -0.000317867 -0.000935868 57 1 -0.000210293 0.000133285 0.000204209 58 1 -0.000154990 0.000619346 -0.000108295 59 1 0.000255711 0.000361395 0.000431722 ------------------------------------------------------------------- Cartesian Forces: Max 0.013976793 RMS 0.002430722 Leave Link 716 at Mon Dec 8 19:15:17 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034873331 RMS 0.004619822 Search for a local minimum. Step number 12 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46198D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 DE= -2.41D-03 DEPred=-1.34D-02 R= 1.80D-01 Trust test= 1.80D-01 RLast= 6.34D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00230 0.00235 0.00256 0.00277 Eigenvalues --- 0.00291 0.00538 0.00633 0.00661 0.00668 Eigenvalues --- 0.00799 0.00904 0.01100 0.01112 0.01221 Eigenvalues --- 0.01461 0.01514 0.01648 0.01831 0.01883 Eigenvalues --- 0.02075 0.02147 0.02241 0.02312 0.02412 Eigenvalues --- 0.02702 0.02764 0.02769 0.03078 0.03190 Eigenvalues --- 0.03388 0.03499 0.03600 0.03723 0.03809 Eigenvalues --- 0.03977 0.04022 0.04111 0.04178 0.04380 Eigenvalues --- 0.04516 0.04922 0.05220 0.05653 0.05790 Eigenvalues --- 0.06009 0.06262 0.06344 0.06707 0.07500 Eigenvalues --- 0.07794 0.08300 0.09219 0.09724 0.09758 Eigenvalues --- 0.10173 0.10239 0.10954 0.11340 0.11462 Eigenvalues --- 0.12245 0.13687 0.13929 0.14533 0.15057 Eigenvalues --- 0.15199 0.15556 0.15723 0.15865 0.15977 Eigenvalues --- 0.15979 0.15982 0.15990 0.15993 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16013 0.16070 Eigenvalues --- 0.16337 0.16377 0.16554 0.17281 0.17500 Eigenvalues --- 0.17825 0.18658 0.19595 0.20373 0.20608 Eigenvalues --- 0.21583 0.23310 0.23569 0.23948 0.24194 Eigenvalues --- 0.24632 0.24861 0.24910 0.24952 0.24971 Eigenvalues --- 0.24995 0.24997 0.24999 0.25021 0.25919 Eigenvalues --- 0.27333 0.28226 0.28489 0.29495 0.31228 Eigenvalues --- 0.33188 0.33538 0.34177 0.34180 0.34197 Eigenvalues --- 0.34285 0.34312 0.34346 0.34355 0.34398 Eigenvalues --- 0.34557 0.34592 0.34644 0.34724 0.34844 Eigenvalues --- 0.35045 0.35666 0.36012 0.36421 0.37451 Eigenvalues --- 0.38113 0.38969 0.40046 0.42160 0.42517 Eigenvalues --- 0.42895 0.43234 0.43304 0.43470 0.43510 Eigenvalues --- 0.43652 0.43736 0.43763 0.43966 0.44297 Eigenvalues --- 0.44429 0.46474 0.46949 0.48844 0.49650 Eigenvalues --- 0.50203 0.50784 0.52704 0.54211 0.58156 Eigenvalues --- 0.59483 0.61353 0.62907 0.65168 0.66228 Eigenvalues --- 0.67035 0.68100 0.88333 0.95199 2.15850 Eigenvalues --- 4.45299 RFO step: Lambda=-8.47387656D-03 EMin= 1.52895659D-03 Quartic linear search produced a step of -0.34333. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.10659251 RMS(Int)= 0.00242142 Iteration 2 RMS(Cart)= 0.00478401 RMS(Int)= 0.00052331 Iteration 3 RMS(Cart)= 0.00001831 RMS(Int)= 0.00052325 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00052325 ITry= 1 IFail=0 DXMaxC= 6.34D-01 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 2.81410 -0.00053 -0.00114 -0.00158 -0.00272 2.81138 R2 2.91664 0.00368 0.00011 -0.00001 0.00010 2.91673 R3 3.08743 -0.00126 0.00074 -0.00022 0.00052 3.08795 R4 3.11551 -0.00236 0.00047 -0.00748 -0.00702 3.10850 R5 2.71607 0.00245 -0.00265 0.00509 0.00244 2.71851 R6 2.06986 -0.00015 -0.00010 0.00028 0.00018 2.07004 R7 2.07143 -0.00033 0.00027 -0.00196 -0.00169 2.06974 R8 2.87643 -0.00552 -0.00089 0.01358 0.01269 2.88913 R9 2.06765 -0.00017 -0.00046 0.00054 0.00008 2.06773 R10 2.76550 -0.00283 -0.00106 -0.00302 -0.00410 2.76140 R11 2.92632 -0.00203 -0.00201 0.00531 0.00332 2.92964 R12 2.63522 -0.00460 0.00166 -0.00264 -0.00099 2.63423 R13 2.06324 0.00060 -0.00005 0.00267 0.00262 2.06586 R14 2.83840 0.00143 -0.00199 0.00150 -0.00050 2.83790 R15 2.89832 0.00032 -0.00244 0.00349 0.00106 2.89939 R16 2.55278 0.00506 0.00210 -0.00154 0.00049 2.55328 R17 2.59395 -0.00265 -0.00195 0.00159 -0.00035 2.59359 R18 2.05069 -0.00163 -0.00172 0.00634 0.00461 2.05530 R19 2.52214 0.00177 -0.00117 0.00223 0.00100 2.52313 R20 2.66201 -0.00466 0.00114 -0.00734 -0.00617 2.65585 R21 3.87083 0.00797 0.02130 -0.01752 0.00377 3.87460 R22 2.69615 -0.00316 -0.00254 -0.00117 -0.00370 2.69245 R23 2.64934 -0.00246 -0.00234 0.00068 -0.00157 2.64777 R24 2.34633 0.00222 0.00229 -0.00249 -0.00020 2.34613 R25 2.66222 -0.00002 -0.00033 0.00254 0.00221 2.66443 R26 1.91736 -0.00009 -0.00056 0.00050 -0.00006 1.91730 R27 2.60834 0.00026 -0.00001 -0.00060 -0.00062 2.60772 R28 2.55223 0.00088 0.00230 -0.00079 0.00152 2.55375 R29 2.48396 -0.00030 -0.00331 0.00369 0.00037 2.48433 R30 1.90968 -0.00033 -0.00062 0.00001 -0.00061 1.90907 R31 1.90368 -0.00022 -0.00078 0.00045 -0.00033 1.90335 R32 2.53976 -0.00023 0.00207 -0.00282 -0.00075 2.53901 R33 2.06979 -0.00034 -0.00022 -0.00085 -0.00107 2.06872 R34 2.88714 0.00149 0.00014 0.00494 0.00508 2.89222 R35 2.65588 0.00107 -0.00176 0.00509 0.00333 2.65921 R36 2.06737 -0.00033 0.00009 -0.00322 -0.00312 2.06425 R37 2.06391 0.00003 -0.00052 0.00159 0.00108 2.06499 R38 3.22770 -0.00215 -0.00695 -0.00216 -0.00912 3.21858 R39 3.90991 0.00088 0.00619 -0.00655 -0.00036 3.90955 R40 3.97426 0.00081 0.00275 -0.00897 -0.00622 3.96804 R41 3.99636 -0.00005 0.00374 -0.01050 -0.00675 3.98961 R42 1.92813 0.00068 0.00038 -0.00014 0.00024 1.92837 R43 1.93237 -0.00125 -0.00080 0.00050 -0.00030 1.93207 R44 2.08601 -0.00787 -0.01284 0.01323 0.00039 2.08640 R45 1.93159 -0.00029 -0.00033 -0.00020 -0.00053 1.93106 R46 1.95390 0.00655 0.00326 -0.00100 0.00226 1.95616 R47 1.92982 0.00002 -0.00012 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0.07006 -0.47047 D75 -0.11745 0.00322 0.00611 0.02267 0.02876 -0.08868 D76 3.08282 0.00251 -0.00217 0.01971 0.01755 3.10038 D77 3.02797 -0.00013 0.01254 -0.01597 -0.00349 3.02448 D78 -0.05495 -0.00083 0.00425 -0.01893 -0.01470 -0.06965 D79 0.03275 -0.00247 -0.00275 -0.00813 -0.01128 0.02147 D80 -3.08511 -0.00196 -0.00126 -0.00963 -0.01119 -3.09630 D81 -3.11171 0.00002 -0.00756 0.02081 0.01320 -3.09851 D82 0.05361 0.00053 -0.00608 0.01931 0.01329 0.06691 D83 3.12278 0.00033 -0.00036 0.00742 0.00706 3.12983 D84 0.03451 0.00069 -0.00076 0.00951 0.00874 0.04326 D85 0.03231 -0.00021 -0.00766 0.00504 -0.00266 0.02966 D86 -3.05595 0.00016 -0.00806 0.00713 -0.00097 -3.05692 D87 3.13388 -0.00010 -0.00055 0.00312 0.00258 3.13646 D88 -0.00191 -0.00019 -0.00194 0.00323 0.00129 -0.00062 D89 0.04936 0.00027 -0.00096 0.00523 0.00426 0.05361 D90 -3.08643 0.00018 -0.00235 0.00534 0.00297 -3.08346 D91 -3.11057 -0.00000 -0.00161 0.00088 -0.00074 -3.11131 D92 -0.00943 -0.00011 0.00063 -0.00253 -0.00191 -0.01134 D93 0.02539 0.00009 -0.00027 0.00078 0.00052 0.02591 D94 3.12653 -0.00003 0.00197 -0.00263 -0.00065 3.12588 D95 -0.00851 -0.00023 0.00080 -0.00566 -0.00483 -0.01334 D96 3.13897 -0.00032 -0.00060 -0.00555 -0.00614 3.13284 D97 -3.13223 0.00075 0.00496 -0.00723 -0.00217 -3.13441 D98 -0.01839 0.00010 0.00327 -0.00567 -0.00245 -0.02084 D99 -0.66132 -0.00007 -0.00060 -0.00292 -0.00350 -0.66482 D100 1.38995 -0.00130 -0.00027 -0.01332 -0.01356 1.37638 D101 -2.73526 -0.00203 -0.00355 -0.01026 -0.01383 -2.74910 D102 -2.77917 0.00264 0.00089 0.00602 0.00693 -2.77223 D103 -0.72790 0.00141 0.00122 -0.00438 -0.00313 -0.73103 D104 1.43007 0.00069 -0.00206 -0.00132 -0.00339 1.42668 D105 1.34441 0.00178 0.00022 0.01048 0.01071 1.35511 D106 -2.88752 0.00055 0.00055 0.00008 0.00065 -2.88687 D107 -0.72954 -0.00017 -0.00273 0.00314 0.00038 -0.72916 D108 -1.30451 -0.00269 -0.02973 0.03486 0.00515 -1.29937 D109 0.87364 0.00096 -0.02907 0.03438 0.00533 0.87897 D110 3.07239 0.00172 -0.03102 0.02984 -0.00121 3.07117 D111 1.80450 -0.00068 0.01033 -0.02178 -0.01146 1.79305 D112 -0.53697 -0.00027 0.00494 -0.01005 -0.00510 -0.54207 D113 -2.50650 -0.00047 0.00813 -0.01614 -0.00801 -2.51451 D114 1.14667 -0.00455 0.00984 -0.16884 -0.15856 0.98811 D115 -2.99320 -0.00471 0.00770 -0.18185 -0.17449 3.11549 D116 -1.08401 -0.00671 0.00084 -0.15549 -0.15505 -1.23906 D117 -2.09535 -0.00033 0.03609 -0.08022 -0.04315 -2.13850 D118 0.04796 -0.00049 0.03395 -0.09322 -0.05908 -0.01112 D119 1.95716 -0.00250 0.02709 -0.06686 -0.03964 1.91752 D120 -1.18443 -0.00127 0.03486 -0.11281 -0.07864 -1.26308 D121 0.76679 0.00051 0.04342 -0.10350 -0.06108 0.70571 D122 2.95899 -0.00001 0.04533 -0.12381 -0.07894 2.88005 D123 0.92962 -0.00100 0.03603 -0.11971 -0.08350 0.84612 D124 2.88085 0.00078 0.04459 -0.11039 -0.06594 2.81490 D125 -1.21014 0.00026 0.04650 -0.13070 -0.08380 -1.29394 D126 2.85719 -0.00503 0.02140 -0.09847 -0.07680 2.78039 D127 -1.47477 -0.00326 0.02995 -0.08915 -0.05924 -1.53401 D128 0.71743 -0.00377 0.03186 -0.10946 -0.07710 0.64033 D129 -2.34624 0.00276 0.02787 0.05654 0.08507 -2.26117 D130 -0.37434 0.00272 0.02879 0.06078 0.09049 -0.28384 D131 1.79295 0.00205 0.03237 0.04776 0.08055 1.87350 D132 0.89287 -0.00071 0.00252 -0.03023 -0.02806 0.86481 D133 2.86477 -0.00076 0.00344 -0.02599 -0.02263 2.84214 D134 -1.25112 -0.00142 0.00702 -0.03901 -0.03258 -1.28370 D135 -2.22437 0.00371 0.00299 -0.02543 -0.02067 -2.24504 D136 -0.16212 0.00226 0.00479 -0.03436 -0.02830 -0.19042 D137 1.93635 0.00249 0.00516 -0.02928 -0.02318 1.91317 D138 0.99584 -0.00080 -0.01898 -0.04310 -0.06012 0.93572 D139 3.05809 -0.00225 -0.01718 -0.05203 -0.06774 2.99035 D140 -1.12663 -0.00202 -0.01681 -0.04695 -0.06262 -1.18925 D141 3.03897 -0.00034 -0.00025 -0.00156 -0.00181 3.03716 D142 -1.32010 0.00072 -0.00098 0.00616 0.00518 -1.31492 D143 1.12746 -0.00016 0.00016 -0.00187 -0.00171 1.12575 D144 -2.94565 -0.00056 0.02299 -0.04347 -0.02048 -2.96613 D145 -0.86812 -0.00027 0.02291 -0.03978 -0.01687 -0.88500 D146 1.25595 -0.00051 0.02239 -0.04215 -0.01975 1.23619 D147 -1.01826 0.00045 -0.02111 0.03967 0.01857 -0.99969 D148 1.10245 0.00037 -0.02186 0.04045 0.01859 1.12104 D149 -3.11003 0.00048 -0.02165 0.04306 0.02140 -3.08863 Item Value Threshold Converged? Maximum Force 0.034873 0.000450 NO RMS Force 0.004620 0.000300 NO Maximum Displacement 0.633677 0.001800 NO RMS Displacement 0.107338 0.001200 NO Predicted change in Energy=-6.585995D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:15:17 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.357065 14.418759 -0.305514 2 8 0 21.689175 14.032508 0.232628 3 8 0 19.070679 13.930575 0.393903 4 8 0 20.076164 16.025640 -0.401576 5 6 0 20.842933 16.892572 -1.255967 6 1 0 20.615863 16.625158 -2.293693 7 1 0 21.914073 16.743171 -1.082941 8 6 0 20.469524 18.352994 -1.000724 9 1 0 20.899290 18.971796 -1.794229 10 8 0 19.019758 18.518270 -1.079286 11 6 0 18.512376 18.844431 0.177436 12 1 0 18.125326 19.866663 0.195797 13 7 0 17.311677 17.975688 0.420067 14 6 0 17.333720 16.629406 0.532337 15 1 0 18.235821 16.044233 0.368924 16 7 0 16.128691 16.127997 0.813783 17 6 0 15.254474 17.228410 0.818404 18 6 0 13.844862 17.365037 0.974419 19 8 0 12.965322 16.494400 1.073266 20 7 0 13.453409 18.719393 0.953019 21 1 0 12.452344 18.852286 1.051025 22 6 0 14.292946 19.796393 0.754278 23 7 0 13.748730 21.033346 0.757995 24 1 0 14.367474 21.812944 0.584889 25 1 0 12.765596 21.209342 0.888162 26 7 0 15.585673 19.657975 0.559351 27 6 0 16.012159 18.384185 0.587568 28 6 0 20.852248 18.957530 0.374588 29 1 0 21.792120 18.541479 0.751348 30 6 0 19.619027 18.622024 1.216619 31 1 0 19.647066 17.578197 1.537363 32 1 0 19.518381 19.283463 2.080601 33 8 0 20.905123 20.361778 0.300524 34 78 0 15.893083 14.141291 1.262585 35 7 0 17.689318 14.162682 2.288837 36 7 0 14.025056 14.080846 0.305520 37 7 0 15.664450 12.104225 1.767859 38 1 0 15.465151 11.540202 0.938996 39 1 0 16.520127 11.713240 2.167518 40 1 0 14.920138 11.942092 2.449382 41 1 0 13.313534 13.664220 0.909165 42 1 0 13.684497 15.048706 0.168336 43 1 0 14.029761 13.579363 -0.584298 44 1 0 17.728440 14.857489 3.035181 45 1 0 17.916635 13.261039 2.713902 46 1 0 18.498653 14.252424 1.543243 47 15 0 22.272180 20.976911 -0.507968 48 8 0 21.845725 21.399785 -1.882128 49 8 0 23.395263 20.006709 -0.269433 50 8 0 22.397988 22.292650 0.505925 51 6 0 23.545389 23.096342 0.296337 52 1 0 23.605515 23.807936 1.128490 53 1 0 24.458838 22.487184 0.279643 54 1 0 23.475029 23.656192 -0.647323 55 8 0 20.199891 14.029690 -1.896037 56 6 0 20.784111 12.805694 -2.337837 57 1 0 21.856434 12.782230 -2.119311 58 1 0 20.305573 11.937819 -1.863193 59 1 0 20.624029 12.751507 -3.418499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1241653 0.0547886 0.0405674 Leave Link 202 at Mon Dec 8 19:15:17 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4618.6888015738 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:15:17 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= 19306 NPrTT= 120500 LenC2= 14862 LenP2D= 49162. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.95D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 562 562 563 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:15:17 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:15:17 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.148941 -0.118333 -0.197567 Rot= 0.999996 -0.001772 0.000839 -0.001822 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31495178648 Leave Link 401 at Mon Dec 8 19:15:19 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.41545026136 DIIS: error= 3.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.41545026136 IErMin= 1 ErrMin= 3.19D-03 ErrMax= 3.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-02 BMatP= 2.67D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.782 Goal= None Shift= 0.000 GapD= 1.782 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.04D-04 MaxDP=2.62D-02 OVMax= 2.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.04D-04 CP: 9.99D-01 E= -2465.44657476078 Delta-E= -0.031124499421 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.44657476078 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 2.67D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.485D-01 0.952D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.479D-01 0.952D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.53D-02 DE=-3.11D-02 OVMax= 1.48D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-04 CP: 9.99D-01 9.75D-01 E= -2465.44481671473 Delta-E= 0.001758046053 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.44657476078 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.223D-01 0.629D+00 0.393D+00 Coeff-En: 0.000D+00 0.666D+00 0.334D+00 Coeff: -0.419D-02 0.659D+00 0.345D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=9.69D-05 MaxDP=9.73D-03 DE= 1.76D-03 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.33D-05 CP: 9.99D-01 1.03D+00 4.91D-01 E= -2465.44804806581 Delta-E= -0.003231351086 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.44804806581 IErMin= 4 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.122D-01 0.232D+00 0.106D+00 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D-01 0.231D+00 0.106D+00 0.675D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.43D-03 DE=-3.23D-03 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 9.99D-01 1.04D+00 4.57D-01 8.30D-01 E= -2465.44807797462 Delta-E= -0.000029908811 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.44807797462 IErMin= 4 ErrMin= 1.61D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 4.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.460D-02 0.647D-01 0.185D-01 0.407D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: -0.460D-02 0.646D-01 0.185D-01 0.407D+00 0.515D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=6.08D-04 DE=-2.99D-05 OVMax= 7.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.57D-06 CP: 9.99D-01 1.04D+00 4.60D-01 9.05D-01 6.98D-01 E= -2465.44808857327 Delta-E= -0.000010598644 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.44808857327 IErMin= 6 ErrMin= 5.62D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-03 0.263D-02-0.451D-02 0.132D+00 0.287D+00 0.584D+00 Coeff: -0.837D-03 0.263D-02-0.451D-02 0.132D+00 0.287D+00 0.584D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=2.17D-04 DE=-1.06D-05 OVMax= 2.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 9.99D-01 1.04D+00 4.64D-01 9.28D-01 7.68D-01 CP: 7.06D-01 E= -2465.44808964642 Delta-E= -0.000001073155 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.44808964642 IErMin= 7 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.712D-02-0.515D-02 0.253D-01 0.104D+00 0.350D+00 Coeff-Com: 0.533D+00 Coeff: 0.102D-03-0.712D-02-0.515D-02 0.253D-01 0.104D+00 0.350D+00 Coeff: 0.533D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=8.97D-05 DE=-1.07D-06 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 9.99D-01 1.04D+00 4.65D-01 9.34D-01 7.75D-01 CP: 7.91D-01 7.22D-01 E= -2465.44808983955 Delta-E= -0.000000193130 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.44808983955 IErMin= 8 ErrMin= 5.24D-06 ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.445D-02-0.248D-02-0.339D-03 0.277D-01 0.134D+00 Coeff-Com: 0.307D+00 0.539D+00 Coeff: 0.155D-03-0.445D-02-0.248D-02-0.339D-03 0.277D-01 0.134D+00 Coeff: 0.307D+00 0.539D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=3.63D-05 DE=-1.93D-07 OVMax= 4.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 9.99D-01 1.04D+00 4.65D-01 9.36D-01 7.85D-01 CP: 8.09D-01 8.06D-01 7.57D-01 E= -2465.44808986289 Delta-E= -0.000000023343 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.44808986289 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-04-0.141D-02-0.581D-03-0.445D-02-0.124D-02 0.199D-01 Coeff-Com: 0.934D-01 0.320D+00 0.574D+00 Coeff: 0.737D-04-0.141D-02-0.581D-03-0.445D-02-0.124D-02 0.199D-01 Coeff: 0.934D-01 0.320D+00 0.574D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.53D-05 DE=-2.33D-08 OVMax= 2.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 9.99D-01 1.04D+00 4.65D-01 9.37D-01 7.88D-01 CP: 8.20D-01 8.20D-01 8.67D-01 8.45D-01 E= -2465.44808986715 Delta-E= -0.000000004257 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.44808986715 IErMin=10 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04 0.174D-03 0.234D-03-0.288D-02-0.778D-02-0.206D-01 Coeff-Com: -0.166D-01 0.713D-01 0.367D+00 0.609D+00 Coeff: 0.117D-04 0.174D-03 0.234D-03-0.288D-02-0.778D-02-0.206D-01 Coeff: -0.166D-01 0.713D-01 0.367D+00 0.609D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=8.99D-06 DE=-4.26D-09 OVMax= 1.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 9.99D-01 1.04D+00 4.65D-01 9.37D-01 7.89D-01 CP: 8.22D-01 8.42D-01 9.06D-01 9.65D-01 7.19D-01 E= -2465.44808986825 Delta-E= -0.000000001094 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.44808986825 IErMin=11 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-11 BMatP= 9.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.260D-03 0.200D-03-0.114D-02-0.429D-02-0.139D-01 Coeff-Com: -0.200D-01 0.511D-02 0.142D+00 0.339D+00 0.552D+00 Coeff: -0.140D-05 0.260D-03 0.200D-03-0.114D-02-0.429D-02-0.139D-01 Coeff: -0.200D-01 0.511D-02 0.142D+00 0.339D+00 0.552D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=2.26D-06 DE=-1.09D-09 OVMax= 2.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 9.99D-01 1.04D+00 4.65D-01 9.37D-01 7.89D-01 CP: 8.23D-01 8.44D-01 9.17D-01 9.80D-01 7.90D-01 CP: 8.19D-01 E= -2465.44808986855 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.44808986855 IErMin=12 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 9.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-05 0.117D-03 0.757D-04-0.228D-03-0.129D-02-0.471D-02 Coeff-Com: -0.867D-02-0.688D-02 0.281D-01 0.105D+00 0.320D+00 0.568D+00 Coeff: -0.230D-05 0.117D-03 0.757D-04-0.228D-03-0.129D-02-0.471D-02 Coeff: -0.867D-02-0.688D-02 0.281D-01 0.105D+00 0.320D+00 0.568D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=7.27D-07 DE=-2.99D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -2465.44808987 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0385 KE= 2.373994499736D+03 PE=-1.500801625937D+04 EE= 5.549884868189D+03 Leave Link 502 at Mon Dec 8 19:15:51 2025, MaxMem= 4026531840 cpu: 761.9 elap: 31.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:15:51 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= 19306 NPrTT= 120500 LenC2= 14862 LenP2D= 49162. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:15:51 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:15:51 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:16:00 2025, MaxMem= 4026531840 cpu: 206.0 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.35512724D+01-7.24420414D+00 3.70226338D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.007176356 -0.001759894 -0.008279813 2 8 -0.001278915 0.000836205 0.001174034 3 8 0.007396581 -0.004104315 -0.012948929 4 8 0.001081499 0.000947179 0.002766910 5 6 0.000241995 0.001658146 -0.003291099 6 1 0.000030074 0.000631768 0.000209121 7 1 0.000266903 0.001328752 0.000649737 8 6 0.000869205 0.000247160 -0.000353714 9 1 0.000339911 -0.000607448 0.000073862 10 8 0.002415512 -0.001784291 -0.000708298 11 6 -0.002543189 -0.000696576 -0.001451058 12 1 -0.000708406 -0.000361217 -0.000182639 13 7 -0.000626343 0.002045846 0.001731593 14 6 0.000067495 -0.003908100 0.001373985 15 1 -0.002625402 0.002134019 0.000152853 16 7 0.002035130 0.004317212 -0.005787622 17 6 0.001785227 -0.000227442 0.003527997 18 6 -0.000453379 -0.001214238 -0.001747555 19 8 0.001581563 -0.001337434 -0.000147927 20 7 -0.000195305 0.000873328 0.000471815 21 1 0.000153351 0.000075140 -0.000130199 22 6 0.001217853 -0.000991786 -0.000488463 23 7 -0.000398093 0.000968003 0.000294014 24 1 -0.000110008 -0.000121917 -0.000011542 25 1 0.000126817 -0.000068736 -0.000105210 26 7 -0.000715530 0.001171023 -0.000329016 27 6 0.001438485 -0.002145494 0.001982526 28 6 -0.000813439 -0.000647821 -0.000595238 29 1 -0.000409297 -0.000270627 0.000634184 30 6 -0.000225984 0.001512358 -0.000593216 31 1 0.000180797 -0.000419951 0.000588800 32 1 0.000487977 -0.000297762 -0.000438150 33 8 0.001059428 -0.000642269 0.000790478 34 78 -0.004513403 0.000303374 0.010705230 35 7 -0.013599045 -0.000408531 0.020214674 36 7 -0.000991672 0.001677631 -0.004077189 37 7 0.002532101 -0.001556063 -0.002379642 38 1 -0.000330864 -0.000621393 0.000283722 39 1 0.000230287 0.000162142 -0.000137055 40 1 0.000099754 0.000610409 -0.000242957 41 1 0.000272630 -0.000577449 -0.001373915 42 1 -0.002277152 -0.002397244 0.002873108 43 1 0.000001454 0.001421284 -0.000888227 44 1 -0.001409716 0.000800082 0.000218479 45 1 -0.002280181 0.001790106 0.003804561 46 1 0.004079945 0.000698115 -0.009995394 47 15 -0.000734263 0.002026873 0.001065983 48 8 0.000057519 -0.000051587 -0.000526167 49 8 0.000459910 -0.000177047 0.000158387 50 8 -0.000811096 -0.002921168 -0.000847280 51 6 0.000449260 0.000793385 -0.000183066 52 1 0.000084939 0.000150992 -0.000318761 53 1 0.000123494 0.000205777 0.000158063 54 1 0.000308912 -0.000070819 -0.000042103 55 8 -0.001672805 0.000455071 0.003096314 56 6 0.001335314 0.000193041 -0.000613348 57 1 -0.000176715 -0.000146192 0.000178866 58 1 -0.000224630 0.000384177 -0.000132521 59 1 0.000137155 0.000116214 0.000168016 ------------------------------------------------------------------- Cartesian Forces: Max 0.020214674 RMS 0.002930419 Leave Link 716 at Mon Dec 8 19:16:00 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 0.092306079 RMS 0.013079173 Search for a local minimum. Step number 13 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13079D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.68D-03 DEPred=-6.59D-03 R= 2.55D-01 Trust test= 2.55D-01 RLast= 5.12D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00230 0.00232 0.00253 0.00265 Eigenvalues --- 0.00335 0.00501 0.00622 0.00660 0.00691 Eigenvalues --- 0.00822 0.00928 0.01102 0.01122 0.01219 Eigenvalues --- 0.01440 0.01627 0.01651 0.01834 0.01884 Eigenvalues --- 0.02071 0.02136 0.02253 0.02322 0.02418 Eigenvalues --- 0.02668 0.02764 0.02769 0.03095 0.03188 Eigenvalues --- 0.03405 0.03527 0.03606 0.03721 0.03810 Eigenvalues --- 0.03977 0.04035 0.04166 0.04214 0.04415 Eigenvalues --- 0.04488 0.04893 0.05153 0.05645 0.05753 Eigenvalues --- 0.05955 0.06233 0.06318 0.06676 0.07514 Eigenvalues --- 0.07781 0.08279 0.09278 0.09774 0.09787 Eigenvalues --- 0.10211 0.10268 0.10880 0.11430 0.11476 Eigenvalues --- 0.12382 0.13682 0.13958 0.14231 0.14926 Eigenvalues --- 0.15233 0.15577 0.15628 0.15845 0.15974 Eigenvalues --- 0.15981 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16013 0.16031 0.16081 Eigenvalues --- 0.16327 0.16552 0.16853 0.17447 0.17539 Eigenvalues --- 0.17836 0.18476 0.19421 0.20195 0.20617 Eigenvalues --- 0.21648 0.23321 0.23569 0.23984 0.24128 Eigenvalues --- 0.24683 0.24830 0.24953 0.24970 0.24990 Eigenvalues --- 0.24997 0.24999 0.25020 0.25046 0.25988 Eigenvalues --- 0.27270 0.28320 0.28483 0.30951 0.32152 Eigenvalues --- 0.33184 0.33531 0.34175 0.34178 0.34198 Eigenvalues --- 0.34267 0.34286 0.34314 0.34368 0.34398 Eigenvalues --- 0.34459 0.34594 0.34608 0.34723 0.34909 Eigenvalues --- 0.35037 0.35389 0.36010 0.36273 0.37421 Eigenvalues --- 0.37688 0.39072 0.40143 0.42097 0.42433 Eigenvalues --- 0.42929 0.43232 0.43305 0.43469 0.43515 Eigenvalues --- 0.43644 0.43740 0.43768 0.43969 0.44297 Eigenvalues --- 0.44437 0.45184 0.46728 0.48860 0.49456 Eigenvalues --- 0.50208 0.51943 0.51986 0.54206 0.57738 Eigenvalues --- 0.58493 0.61266 0.62903 0.65190 0.66200 Eigenvalues --- 0.67182 0.68356 0.86972 0.94702 2.10343 Eigenvalues --- 8.71600 RFO step: Lambda=-9.99768500D-03 EMin= 1.64905747D-03 Quartic linear search produced a step of -0.39427. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.05756110 RMS(Int)= 0.00122188 Iteration 2 RMS(Cart)= 0.00351884 RMS(Int)= 0.00051714 Iteration 3 RMS(Cart)= 0.00000938 RMS(Int)= 0.00051714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051714 ITry= 1 IFail=0 DXMaxC= 2.53D-01 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 2.81138 -0.00094 0.00107 -0.00046 0.00061 2.81199 R2 2.91673 -0.01073 -0.00004 0.00252 0.00248 2.91922 R3 3.08795 0.00512 -0.00021 0.00524 0.00504 3.09299 R4 3.10850 -0.00279 0.00277 -0.00443 -0.00167 3.10683 R5 2.71851 -0.01414 -0.00096 0.00382 0.00286 2.72137 R6 2.07004 -0.00036 -0.00007 -0.00035 -0.00042 2.06963 R7 2.06974 0.00018 0.00067 -0.00044 0.00022 2.06997 R8 2.88913 0.00583 -0.00500 -0.00413 -0.00914 2.87999 R9 2.06773 -0.00026 -0.00003 -0.00035 -0.00038 2.06735 R10 2.76140 0.00840 0.00162 -0.00143 0.00019 2.76159 R11 2.92964 0.00233 -0.00131 -0.00003 -0.00137 2.92827 R12 2.63423 0.01887 0.00039 -0.00071 -0.00028 2.63395 R13 2.06586 -0.00009 -0.00103 0.00084 -0.00020 2.06566 R14 2.83790 0.01310 0.00020 0.00375 0.00394 2.84185 R15 2.89939 0.00474 -0.00042 0.00066 0.00025 2.89964 R16 2.55328 0.01306 -0.00019 0.00461 0.00444 2.55771 R17 2.59359 0.00029 0.00014 0.00086 0.00101 2.59460 R18 2.05530 -0.00335 -0.00182 -0.00168 -0.00350 2.05180 R19 2.52313 0.02183 -0.00039 0.00210 0.00171 2.52484 R20 2.65585 -0.01345 0.00243 -0.01101 -0.00860 2.64725 R21 3.87460 0.00441 -0.00149 0.01036 0.00886 3.88346 R22 2.69245 -0.00145 0.00146 -0.00576 -0.00430 2.68815 R23 2.64777 -0.01228 0.00062 -0.00734 -0.00674 2.64102 R24 2.34613 -0.00019 0.00008 0.00031 0.00039 2.34652 R25 2.66443 -0.00040 -0.00087 0.00131 0.00044 2.66487 R26 1.91730 -0.00015 0.00002 -0.00019 -0.00017 1.91713 R27 2.60772 -0.00119 0.00024 0.00029 0.00054 2.60826 R28 2.55375 0.00087 -0.00060 0.00106 0.00046 2.55420 R29 2.48433 -0.00089 -0.00015 -0.00012 -0.00026 2.48406 R30 1.90907 -0.00016 0.00024 -0.00061 -0.00037 1.90871 R31 1.90335 -0.00015 0.00013 -0.00043 -0.00030 1.90305 R32 2.53901 0.00220 0.00029 -0.00006 0.00023 2.53924 R33 2.06872 -0.00003 0.00042 -0.00062 -0.00020 2.06852 R34 2.89222 0.00204 -0.00200 0.00002 -0.00200 2.89021 R35 2.65921 -0.00067 -0.00131 0.00129 -0.00003 2.65918 R36 2.06425 0.00058 0.00123 -0.00041 0.00082 2.06507 R37 2.06499 -0.00057 -0.00043 -0.00013 -0.00055 2.06444 R38 3.21858 0.00019 0.00359 -0.00463 -0.00103 3.21755 R39 3.90955 -0.00437 0.00014 -0.00536 -0.00522 3.90433 R40 3.96804 0.00424 0.00245 0.00595 0.00841 3.97645 R41 3.98961 0.00048 0.00266 0.00060 0.00327 3.99288 R42 1.92837 0.00065 -0.00009 0.00058 0.00049 1.92885 R43 1.93207 -0.00050 0.00012 -0.00112 -0.00100 1.93107 R44 2.08640 0.00980 -0.00015 0.00024 0.00008 2.08649 R45 1.93106 -0.00077 0.00021 -0.00084 -0.00063 1.93043 R46 1.95616 -0.00187 -0.00089 0.00247 0.00158 1.95775 R47 1.93019 0.00008 -0.00015 0.00015 0.00000 1.93019 R48 1.93164 0.00018 -0.00004 0.00024 0.00019 1.93184 R49 1.93157 0.00008 -0.00047 0.00084 0.00038 1.93195 R50 1.93156 -0.00033 -0.00003 -0.00013 -0.00016 1.93140 R51 2.83396 0.00045 -0.00003 0.00108 0.00105 2.83501 R52 2.84057 0.00048 -0.00014 0.00065 0.00051 2.84108 R53 3.14795 -0.00220 0.00384 -0.00658 -0.00274 3.14522 R54 2.67673 0.00145 0.00021 0.00138 0.00160 2.67833 R55 2.07221 -0.00014 0.00065 -0.00117 -0.00052 2.07169 R56 2.07504 -0.00001 0.00036 -0.00060 -0.00023 2.07480 R57 2.07773 -0.00002 0.00061 -0.00102 -0.00041 2.07732 R58 2.69554 0.00009 -0.00094 0.00008 -0.00085 2.69469 R59 2.06852 -0.00013 0.00028 -0.00050 -0.00023 2.06830 R60 2.07655 -0.00026 0.00054 -0.00114 -0.00061 2.07594 R61 2.06698 -0.00019 0.00061 -0.00116 -0.00054 2.06644 A1 2.09467 0.00145 0.00239 -0.00355 -0.00119 2.09347 A2 2.01584 -0.00148 -0.00220 -0.00649 -0.00870 2.00714 A3 1.95401 0.00065 -0.00073 0.00319 0.00245 1.95646 A4 1.76644 0.01377 0.00237 -0.00060 0.00177 1.76821 A5 1.85846 -0.00942 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0.00026 -0.00079 -0.00054 3.12533 D95 -0.01334 -0.00034 0.00191 -0.00604 -0.00419 -0.01753 D96 3.13284 -0.00032 0.00242 -0.00737 -0.00497 3.12787 D97 -3.13441 -0.00462 0.00086 -0.01054 -0.00991 3.13887 D98 -0.02084 0.00065 0.00097 0.00537 0.00632 -0.01452 D99 -0.66482 -0.00136 0.00138 0.01697 0.01837 -0.64645 D100 1.37638 0.00407 0.00535 0.01203 0.01737 1.39375 D101 -2.74910 0.00513 0.00545 0.00727 0.01275 -2.73635 D102 -2.77223 -0.00971 -0.00273 0.01628 0.01358 -2.75865 D103 -0.73103 -0.00428 0.00123 0.01135 0.01258 -0.71845 D104 1.42668 -0.00321 0.00134 0.00658 0.00796 1.43464 D105 1.35511 -0.00437 -0.00422 0.02419 0.01997 1.37509 D106 -2.88687 0.00106 -0.00026 0.01925 0.01897 -2.86790 D107 -0.72916 0.00213 -0.00015 0.01449 0.01435 -0.71481 D108 -1.29937 0.00946 -0.00203 0.00966 0.00757 -1.29179 D109 0.87897 -0.00213 -0.00210 0.00887 0.00678 0.88574 D110 3.07117 -0.00627 0.00048 0.00004 0.00057 3.07175 D111 1.79305 -0.00058 0.00452 -0.01088 -0.00636 1.78669 D112 -0.54207 -0.00047 0.00201 -0.00738 -0.00537 -0.54745 D113 -2.51451 -0.00053 0.00316 -0.00921 -0.00606 -2.52057 D114 0.98811 0.00117 0.06252 -0.05163 0.01129 0.99940 D115 3.11549 0.00203 0.06880 -0.06010 0.00815 3.12364 D116 -1.23906 0.00205 0.06113 -0.05671 0.00349 -1.23557 D117 -2.13850 -0.00262 0.01701 -0.07821 -0.06041 -2.19891 D118 -0.01112 -0.00176 0.02329 -0.08668 -0.06356 -0.07467 D119 1.91752 -0.00174 0.01563 -0.08329 -0.06822 1.84930 D120 -1.26308 0.00042 0.03101 -0.09147 -0.06154 -1.32462 D121 0.70571 -0.00153 0.02408 -0.05751 -0.03398 0.67173 D122 2.88005 0.00030 0.03112 -0.08823 -0.05758 2.82247 D123 0.84612 -0.00162 0.03292 -0.05881 -0.02599 0.82012 D124 2.81490 -0.00357 0.02600 -0.02485 0.00157 2.81648 D125 -1.29394 -0.00174 0.03304 -0.05557 -0.02203 -1.31597 D126 2.78039 0.00068 0.03028 -0.08687 -0.05617 2.72422 D127 -1.53401 -0.00127 0.02336 -0.05291 -0.02861 -1.56262 D128 0.64033 0.00056 0.03040 -0.08363 -0.05221 0.58812 D129 -2.26117 -0.00267 -0.03354 -0.01337 -0.04729 -2.30847 D130 -0.28384 -0.00217 -0.03568 -0.01369 -0.05021 -0.33405 D131 1.87350 -0.00254 -0.03176 -0.01287 -0.04554 1.82796 D132 0.86481 0.00097 0.01106 0.01511 0.02685 0.89167 D133 2.84214 0.00147 0.00892 0.01479 0.02394 2.86608 D134 -1.28370 0.00110 0.01284 0.01561 0.02861 -1.25509 D135 -2.24504 -0.00991 0.00815 0.03837 0.04560 -2.19944 D136 -0.19042 -0.00926 0.01116 0.03461 0.04495 -0.14546 D137 1.91317 -0.00977 0.00914 0.03775 0.04641 1.95958 D138 0.93572 -0.00118 0.02370 -0.08418 -0.06131 0.87441 D139 2.99035 -0.00054 0.02671 -0.08794 -0.06196 2.92838 D140 -1.18925 -0.00105 0.02469 -0.08480 -0.06051 -1.24976 D141 3.03716 0.00013 0.00071 0.00013 0.00084 3.03800 D142 -1.31492 0.00029 -0.00204 0.00465 0.00260 -1.31232 D143 1.12575 -0.00009 0.00067 -0.00080 -0.00012 1.12563 D144 -2.96613 -0.00041 0.00807 -0.01965 -0.01158 -2.97771 D145 -0.88500 -0.00039 0.00665 -0.01761 -0.01095 -0.89595 D146 1.23619 -0.00042 0.00779 -0.01938 -0.01159 1.22461 D147 -0.99969 0.00051 -0.00732 0.01995 0.01263 -0.98706 D148 1.12104 0.00044 -0.00733 0.01932 0.01199 1.13303 D149 -3.08863 0.00028 -0.00844 0.02024 0.01180 -3.07682 Item Value Threshold Converged? Maximum Force 0.092306 0.000450 NO RMS Force 0.013079 0.000300 NO Maximum Displacement 0.253341 0.001800 NO RMS Displacement 0.056448 0.001200 NO Predicted change in Energy=-6.459494D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:16:00 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.355902 14.430094 -0.349233 2 8 0 21.671625 14.051587 0.233755 3 8 0 19.049365 13.934528 0.309352 4 8 0 20.077919 16.040387 -0.441981 5 6 0 20.860816 16.914611 -1.276637 6 1 0 20.656984 16.660005 -2.322146 7 1 0 21.929304 16.776181 -1.079088 8 6 0 20.470650 18.363302 -1.008824 9 1 0 20.877002 18.995335 -1.803960 10 8 0 19.015924 18.490389 -1.065589 11 6 0 18.517162 18.811296 0.195761 12 1 0 18.112754 19.826699 0.212543 13 7 0 17.326120 17.937310 0.477013 14 6 0 17.335280 16.592021 0.625431 15 1 0 18.226837 15.992046 0.470366 16 7 0 16.116570 16.115118 0.894584 17 6 0 15.258453 17.222235 0.876012 18 6 0 13.849825 17.368305 1.010031 19 8 0 12.967606 16.501475 1.120402 20 7 0 13.469648 18.725443 0.962371 21 1 0 12.468991 18.869191 1.047443 22 6 0 14.321374 19.791006 0.752201 23 7 0 13.787776 21.032624 0.728749 24 1 0 14.414786 21.803475 0.547540 25 1 0 12.805119 21.219508 0.845414 26 7 0 15.614621 19.638578 0.572723 27 6 0 16.029923 18.362114 0.633709 28 6 0 20.860453 18.960874 0.366725 29 1 0 21.805543 18.549467 0.735137 30 6 0 19.640510 18.617511 1.222887 31 1 0 19.686768 17.576920 1.553366 32 1 0 19.543899 19.284671 2.082551 33 8 0 20.908999 20.365561 0.298529 34 78 0 15.800436 14.143250 1.379340 35 7 0 17.618034 14.127273 2.361568 36 7 0 14.015100 14.088978 0.266916 37 7 0 15.583254 12.084913 1.804311 38 1 0 15.407364 11.549886 0.951157 39 1 0 16.435267 11.688327 2.206779 40 1 0 14.826516 11.888904 2.462731 41 1 0 13.258044 13.663439 0.804806 42 1 0 13.682051 15.058199 0.115347 43 1 0 14.091784 13.597271 -0.625064 44 1 0 17.695962 14.828707 3.098967 45 1 0 17.831921 13.227092 2.795343 46 1 0 18.398168 14.178465 1.581916 47 15 0 22.263681 20.984867 -0.526290 48 8 0 21.821638 21.405128 -1.896927 49 8 0 23.393797 20.019172 -0.301360 50 8 0 22.396443 22.301073 0.483723 51 6 0 23.538155 23.110392 0.259519 52 1 0 23.598263 23.830541 1.083917 53 1 0 24.455009 22.506583 0.243300 54 1 0 23.458943 23.660070 -0.689154 55 8 0 20.258350 14.059754 -1.948068 56 6 0 20.869100 12.847380 -2.384547 57 1 0 21.930379 12.825198 -2.117872 58 1 0 20.373638 11.970255 -1.946419 59 1 0 20.758091 12.811531 -3.471818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243838 0.0538638 0.0401979 Leave Link 202 at Mon Dec 8 19:16:00 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4609.5319168005 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:16:00 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= 19306 NPrTT= 120500 LenC2= 14848 LenP2D= 49079. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.92D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 564 564 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:16:00 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:16:01 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.119846 0.084310 0.355819 Rot= 0.999994 0.001925 -0.002730 0.001252 Ang= 0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.32544010247 Leave Link 401 at Mon Dec 8 19:16:02 2025, MaxMem= 4026531840 cpu: 34.2 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.43807915796 DIIS: error= 5.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.43807915796 IErMin= 1 ErrMin= 5.55D-03 ErrMax= 5.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.734 Goal= None Shift= 0.000 GapD= 1.734 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.52D-04 MaxDP=1.87D-02 OVMax= 1.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.52D-04 CP: 1.00D+00 E= -2465.45068504113 Delta-E= -0.012605883168 Rises=F Damp=F DIIS: error= 8.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.45068504113 IErMin= 2 ErrMin= 8.07D-04 ErrMax= 8.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-04 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03 Coeff-Com: 0.720D-01 0.928D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.714D-01 0.929D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.20D-02 DE=-1.26D-02 OVMax= 1.22D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 9.66D-01 E= -2465.44962691916 Delta-E= 0.001058121971 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.45068504113 IErMin= 2 ErrMin= 8.07D-04 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 9.35D-04 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.208D-01 0.628D+00 0.393D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: -0.436D-02 0.660D+00 0.344D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=7.18D-03 DE= 1.06D-03 OVMax= 7.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 1.03D+00 4.91D-01 E= -2465.45149835092 Delta-E= -0.001871431762 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.45149835092 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 9.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.119D-01 0.259D+00 0.111D+00 0.642D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.119D-01 0.258D+00 0.111D+00 0.643D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.07D-03 DE=-1.87D-03 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.04D+00 4.44D-01 8.44D-01 E= -2465.45152032240 Delta-E= -0.000021971486 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.45152032240 IErMin= 5 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 3.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.366D-02 0.525D-01 0.260D-02 0.400D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.108D+00 0.892D+00 Coeff: -0.365D-02 0.524D-01 0.260D-02 0.399D+00 0.550D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=5.13D-04 DE=-2.20D-05 OVMax= 6.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 1.04D+00 4.46D-01 9.30D-01 7.78D-01 E= -2465.45152582035 Delta-E= -0.000005497946 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.45152582035 IErMin= 6 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 6.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03-0.448D-02-0.114D-01 0.123D+00 0.275D+00 0.618D+00 Coeff: -0.436D-03-0.448D-02-0.114D-01 0.123D+00 0.275D+00 0.618D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.17D-04 DE=-5.50D-06 OVMax= 1.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.04D+00 4.51D-01 9.65D-01 8.25D-01 CP: 7.83D-01 E= -2465.45152624860 Delta-E= -0.000000428250 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.45152624860 IErMin= 7 ErrMin= 8.30D-06 ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.918D-02-0.734D-02 0.258D-01 0.996D-01 0.362D+00 Coeff-Com: 0.529D+00 Coeff: 0.170D-03-0.918D-02-0.734D-02 0.258D-01 0.996D-01 0.362D+00 Coeff: 0.529D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=5.09D-05 DE=-4.28D-07 OVMax= 7.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 1.00D+00 1.04D+00 4.51D-01 9.72D-01 8.42D-01 CP: 8.46D-01 8.38D-01 E= -2465.45152632876 Delta-E= -0.000000080161 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.45152632876 IErMin= 8 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-09 BMatP= 9.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.419D-02-0.230D-02-0.389D-02 0.137D-01 0.101D+00 Coeff-Com: 0.278D+00 0.617D+00 Coeff: 0.150D-03-0.419D-02-0.230D-02-0.389D-02 0.137D-01 0.101D+00 Coeff: 0.278D+00 0.617D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.95D-05 DE=-8.02D-08 OVMax= 4.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.04D+00 4.51D-01 9.75D-01 8.54D-01 CP: 8.78D-01 9.32D-01 8.40D-01 E= -2465.45152633945 Delta-E= -0.000000010694 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.45152633945 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 9.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-04-0.746D-03-0.711D-05-0.687D-02-0.969D-02-0.652D-02 Coeff-Com: 0.655D-01 0.347D+00 0.612D+00 Coeff: 0.562D-04-0.746D-03-0.711D-05-0.687D-02-0.969D-02-0.652D-02 Coeff: 0.655D-01 0.347D+00 0.612D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.44D-05 DE=-1.07D-08 OVMax= 2.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.64D-08 CP: 1.00D+00 1.04D+00 4.51D-01 9.77D-01 8.58D-01 CP: 8.89D-01 9.64D-01 9.63D-01 8.10D-01 E= -2465.45152634123 Delta-E= -0.000000001780 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.45152634123 IErMin=10 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-05 0.466D-03 0.532D-03-0.379D-02-0.977D-02-0.283D-01 Coeff-Com: -0.211D-01 0.903D-01 0.417D+00 0.554D+00 Coeff: 0.476D-05 0.466D-03 0.532D-03-0.379D-02-0.977D-02-0.283D-01 Coeff: -0.211D-01 0.903D-01 0.417D+00 0.554D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=6.62D-06 DE=-1.78D-09 OVMax= 9.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.04D+00 4.51D-01 9.77D-01 8.59D-01 CP: 8.92D-01 9.89D-01 9.93D-01 9.40D-01 6.16D-01 E= -2465.45152634199 Delta-E= -0.000000000756 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.45152634199 IErMin=11 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 6.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.364D-03 0.327D-03-0.161D-02-0.496D-02-0.163D-01 Coeff-Com: -0.186D-01 0.229D-01 0.193D+00 0.332D+00 0.493D+00 Coeff: -0.274D-05 0.364D-03 0.327D-03-0.161D-02-0.496D-02-0.163D-01 Coeff: -0.186D-01 0.229D-01 0.193D+00 0.332D+00 0.493D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.14D-06 DE=-7.56D-10 OVMax= 2.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.92D-09 CP: 1.00D+00 1.04D+00 4.51D-01 9.78D-01 8.59D-01 CP: 8.93D-01 9.91D-01 1.00D+00 9.52D-01 6.98D-01 CP: 6.85D-01 E= -2465.45152634192 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.45152634199 IErMin=12 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 5.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.135D-03 0.107D-03-0.390D-03-0.145D-02-0.521D-02 Coeff-Com: -0.738D-02 0.115D-02 0.510D-01 0.109D+00 0.266D+00 0.587D+00 Coeff: -0.185D-05 0.135D-03 0.107D-03-0.390D-03-0.145D-02-0.521D-02 Coeff: -0.738D-02 0.115D-02 0.510D-01 0.109D+00 0.266D+00 0.587D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=4.10D-07 DE= 6.64D-11 OVMax= 7.32D-07 SCF Done: E(RB3LYP) = -2465.45152634 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0386 KE= 2.373864421753D+03 PE=-1.498982880775D+04 EE= 5.540980942857D+03 Leave Link 502 at Mon Dec 8 19:16:34 2025, MaxMem= 4026531840 cpu: 756.3 elap: 31.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:16:34 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= 19306 NPrTT= 120500 LenC2= 14848 LenP2D= 49079. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:16:34 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:16:34 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:16:43 2025, MaxMem= 4026531840 cpu: 204.5 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.37669920D+01-7.36248999D+00 3.85277262D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002251352 0.000361869 -0.003453399 2 8 -0.000287863 -0.000285321 0.000809089 3 8 -0.003006814 -0.001366570 0.002198483 4 8 0.001442693 0.000816319 0.001490325 5 6 0.000111750 -0.000805779 -0.001191160 6 1 0.000042367 -0.000139368 0.000381680 7 1 0.000253835 0.000380854 0.000060663 8 6 -0.000515829 -0.000137017 0.000435177 9 1 0.000043880 0.000015827 0.000318461 10 8 -0.000387375 -0.000382106 0.000133257 11 6 -0.000448511 0.000290110 -0.000238836 12 1 -0.000459881 -0.000111134 -0.000183666 13 7 -0.000096891 0.001083297 0.001455088 14 6 -0.001065660 -0.000581811 -0.001733676 15 1 -0.000970684 0.000351813 -0.000100976 16 7 -0.000144047 0.000651660 -0.001130506 17 6 0.002050626 -0.000407057 0.003236484 18 6 -0.002118900 -0.001509081 0.000229556 19 8 0.001875628 -0.000759705 -0.001319820 20 7 -0.000555071 0.000423734 0.000194005 21 1 0.000079468 0.000157991 -0.000055481 22 6 0.000852254 -0.000415457 -0.000408857 23 7 -0.000238940 0.000616144 0.000233166 24 1 0.000045004 0.000039795 -0.000049061 25 1 -0.000026208 -0.000084548 -0.000109239 26 7 -0.000705606 0.001185641 -0.000074776 27 6 0.001589398 -0.000417680 -0.000328163 28 6 -0.000361849 0.000214699 -0.000627555 29 1 -0.000338380 -0.000576613 0.000338730 30 6 -0.000324621 -0.000084254 -0.000914404 31 1 0.000223992 -0.000404278 0.000440976 32 1 0.000156251 -0.000108627 -0.000410718 33 8 0.001060871 0.000330995 0.000643613 34 78 0.004971076 -0.001407342 -0.006431591 35 7 -0.002527291 -0.005455201 0.006020273 36 7 -0.004190686 0.004627773 0.001243197 37 7 0.000112137 -0.000365119 0.000291895 38 1 -0.000127554 -0.000093858 0.000087934 39 1 -0.000076609 0.000126235 -0.000219101 40 1 -0.000018303 -0.000114250 0.000074108 41 1 -0.000451520 -0.000611278 -0.001244787 42 1 -0.000782203 -0.003812321 0.003130535 43 1 0.001563732 0.001667012 -0.000615067 44 1 0.001969777 0.001780230 -0.002126623 45 1 -0.002228397 0.001101428 0.004669172 46 1 0.002646930 0.003908693 -0.006926886 47 15 -0.000618105 0.001415554 0.000397180 48 8 -0.000008023 -0.000027216 -0.000193119 49 8 0.000334724 -0.000031317 0.000241049 50 8 -0.000333140 -0.001910178 -0.000441694 51 6 0.000003542 0.000353283 -0.000214332 52 1 0.000073403 0.000199314 -0.000174216 53 1 0.000159684 0.000150928 0.000168237 54 1 0.000246476 -0.000023469 -0.000134909 55 8 -0.001680662 -0.000169598 0.002414750 56 6 0.001061198 0.000481579 -0.000224322 57 1 -0.000052923 -0.000175589 0.000179520 58 1 -0.000195965 0.000028701 -0.000165981 59 1 0.000122460 0.000011663 -0.000073687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006926886 RMS 0.001564193 Leave Link 716 at Mon Dec 8 19:16:43 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 0.008567139 RMS 0.001747764 Search for a local minimum. Step number 14 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17478D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.44D-03 DEPred=-6.46D-03 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.5227D-01 1.0398D+00 Trust test= 5.32D-01 RLast= 3.47D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00230 0.00232 0.00255 0.00276 Eigenvalues --- 0.00419 0.00578 0.00638 0.00659 0.00685 Eigenvalues --- 0.00833 0.00961 0.01102 0.01129 0.01222 Eigenvalues --- 0.01447 0.01645 0.01700 0.01834 0.01882 Eigenvalues --- 0.02071 0.02158 0.02250 0.02327 0.02422 Eigenvalues --- 0.02764 0.02769 0.02850 0.03117 0.03185 Eigenvalues --- 0.03427 0.03468 0.03605 0.03732 0.03812 Eigenvalues --- 0.03977 0.04029 0.04106 0.04388 0.04448 Eigenvalues --- 0.04534 0.04919 0.05221 0.05654 0.05783 Eigenvalues --- 0.06008 0.06273 0.06356 0.06764 0.07466 Eigenvalues --- 0.07799 0.08281 0.09226 0.09777 0.09798 Eigenvalues --- 0.10211 0.10269 0.10932 0.11342 0.11554 Eigenvalues --- 0.12354 0.13643 0.13905 0.14309 0.14938 Eigenvalues --- 0.15256 0.15581 0.15644 0.15794 0.15946 Eigenvalues --- 0.15979 0.15986 0.15989 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16032 0.16075 Eigenvalues --- 0.16319 0.16556 0.16668 0.17456 0.17624 Eigenvalues --- 0.17818 0.18330 0.19425 0.20266 0.20620 Eigenvalues --- 0.21587 0.23315 0.23570 0.23957 0.24138 Eigenvalues --- 0.24681 0.24861 0.24959 0.24977 0.24989 Eigenvalues --- 0.24998 0.24999 0.25022 0.25077 0.25973 Eigenvalues --- 0.27293 0.28326 0.28504 0.30852 0.31327 Eigenvalues --- 0.33182 0.33535 0.34177 0.34182 0.34197 Eigenvalues --- 0.34285 0.34312 0.34351 0.34370 0.34398 Eigenvalues --- 0.34587 0.34607 0.34719 0.34777 0.35029 Eigenvalues --- 0.35173 0.35444 0.36011 0.36304 0.37458 Eigenvalues --- 0.38230 0.39274 0.40318 0.42086 0.42520 Eigenvalues --- 0.43007 0.43234 0.43304 0.43469 0.43516 Eigenvalues --- 0.43646 0.43753 0.43789 0.43974 0.44297 Eigenvalues --- 0.44443 0.44737 0.46521 0.48979 0.49320 Eigenvalues --- 0.50117 0.50946 0.52226 0.54340 0.57904 Eigenvalues --- 0.58507 0.61327 0.62905 0.65189 0.66184 Eigenvalues --- 0.67237 0.67991 0.86916 0.94703 2.09837 Eigenvalues --- 8.55714 RFO step: Lambda=-5.93462444D-03 EMin= 1.62885665D-03 Quartic linear search produced a step of -0.19144. Iteration 1 RMS(Cart)= 0.16353229 RMS(Int)= 0.00524885 Iteration 2 RMS(Cart)= 0.01247109 RMS(Int)= 0.00063980 Iteration 3 RMS(Cart)= 0.00008989 RMS(Int)= 0.00063868 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00063868 ITry= 1 IFail=0 DXMaxC= 7.56D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81199 0.00014 -0.00012 0.00129 0.00117 2.81317 R2 2.91922 0.00392 -0.00048 0.00180 0.00133 2.92055 R3 3.09299 0.00089 -0.00096 0.00530 0.00434 3.09733 R4 3.10683 -0.00207 0.00032 -0.00288 -0.00256 3.10427 R5 2.72137 0.00221 -0.00055 -0.00063 -0.00118 2.72019 R6 2.06963 -0.00034 0.00008 -0.00122 -0.00114 2.06849 R7 2.06997 0.00021 -0.00004 0.00100 0.00096 2.07092 R8 2.87999 0.00041 0.00175 -0.00413 -0.00238 2.87762 R9 2.06735 -0.00021 0.00007 -0.00085 -0.00078 2.06657 R10 2.76159 0.00051 -0.00004 0.00573 0.00573 2.76732 R11 2.92827 -0.00109 0.00026 -0.00112 -0.00080 2.92747 R12 2.63395 -0.00162 0.00005 0.00608 0.00610 2.64004 R13 2.06566 0.00006 0.00004 -0.00002 0.00002 2.06568 R14 2.84185 -0.00249 -0.00075 0.00011 -0.00064 2.84120 R15 2.89964 -0.00027 -0.00005 0.00043 0.00032 2.89996 R16 2.55771 -0.00229 -0.00085 -0.00320 -0.00407 2.55365 R17 2.59460 -0.00001 -0.00019 -0.00420 -0.00442 2.59018 R18 2.05180 -0.00098 0.00067 -0.00749 -0.00682 2.04498 R19 2.52484 -0.00479 -0.00033 0.00098 0.00067 2.52551 R20 2.64725 -0.00184 0.00165 0.00001 0.00168 2.64893 R21 3.88346 -0.00191 -0.00170 0.03648 0.03479 3.91826 R22 2.68815 -0.00069 0.00082 0.00331 0.00415 2.69230 R23 2.64102 0.00165 0.00129 0.00358 0.00489 2.64591 R24 2.34652 -0.00092 -0.00008 -0.00180 -0.00187 2.34465 R25 2.66487 0.00112 -0.00008 0.00079 0.00070 2.66557 R26 1.91713 -0.00006 0.00003 0.00000 0.00003 1.91717 R27 2.60826 0.00140 -0.00010 0.00019 0.00007 2.60833 R28 2.55420 0.00061 -0.00009 0.00023 0.00014 2.55435 R29 2.48406 0.00050 0.00005 -0.00125 -0.00122 2.48285 R30 1.90871 0.00007 0.00007 0.00023 0.00030 1.90900 R31 1.90305 -0.00000 0.00006 0.00015 0.00021 1.90326 R32 2.53924 0.00093 -0.00004 0.00109 0.00105 2.54029 R33 2.06852 0.00004 0.00004 -0.00006 -0.00002 2.06850 R34 2.89021 -0.00068 0.00038 -0.00599 -0.00560 2.88462 R35 2.65918 0.00048 0.00001 0.00219 0.00219 2.66138 R36 2.06507 0.00053 -0.00016 0.00224 0.00208 2.06716 R37 2.06444 -0.00040 0.00011 -0.00141 -0.00131 2.06313 R38 3.21755 0.00010 0.00020 0.00347 0.00367 3.22122 R39 3.90433 0.00064 0.00100 0.00874 0.00976 3.91409 R40 3.97645 0.00190 -0.00161 0.01547 0.01384 3.99029 R41 3.99288 0.00049 -0.00063 0.00881 0.00818 4.00106 R42 1.92885 -0.00016 -0.00009 -0.00018 -0.00027 1.92858 R43 1.93107 0.00055 0.00019 0.00050 0.00069 1.93176 R44 2.08649 0.00694 -0.00002 0.01700 0.01698 2.10347 R45 1.93043 -0.00007 0.00012 -0.00080 -0.00068 1.92975 R46 1.95775 -0.00377 -0.00030 -0.00601 -0.00631 1.95143 R47 1.93019 -0.00015 -0.00000 -0.00010 -0.00010 1.93009 R48 1.93184 -0.00000 -0.00004 0.00024 0.00020 1.93204 R49 1.93195 -0.00020 -0.00007 -0.00016 -0.00023 1.93172 R50 1.93140 0.00008 0.00003 -0.00007 -0.00004 1.93136 R51 2.83501 0.00017 -0.00020 0.00120 0.00099 2.83600 R52 2.84108 0.00031 -0.00010 0.00061 0.00051 2.84159 R53 3.14522 -0.00144 0.00052 -0.00140 -0.00087 3.14434 R54 2.67833 0.00083 -0.00031 0.00448 0.00417 2.68250 R55 2.07169 0.00000 0.00010 -0.00008 0.00002 2.07171 R56 2.07480 0.00005 0.00004 0.00031 0.00035 2.07516 R57 2.07732 0.00009 0.00008 0.00039 0.00047 2.07779 R58 2.69469 0.00019 0.00016 0.00014 0.00031 2.69499 R59 2.06830 -0.00000 0.00004 0.00001 0.00005 2.06835 R60 2.07594 -0.00000 0.00012 -0.00018 -0.00006 2.07587 R61 2.06644 0.00006 0.00010 0.00038 0.00048 2.06692 A1 2.09347 -0.00099 0.00023 0.00348 0.00371 2.09719 A2 2.00714 -0.00021 0.00166 -0.00758 -0.00592 2.00122 A3 1.95646 0.00081 -0.00047 0.00396 0.00348 1.95993 A4 1.76821 0.00028 -0.00034 0.00523 0.00489 1.77309 A5 1.86727 0.00029 -0.00169 -0.00024 -0.00192 1.86535 A6 1.72788 -0.00005 0.00056 -0.00656 -0.00601 1.72187 A7 2.13858 0.00728 -0.00042 -0.01833 -0.01875 2.11983 A8 1.88703 0.00291 -0.00120 -0.01330 -0.01443 1.87260 A9 1.92736 0.00192 -0.00078 0.01121 0.01042 1.93778 A10 1.91349 -0.00744 0.00210 0.01549 0.01758 1.93107 A11 1.90110 -0.00063 -0.00106 0.00297 0.00188 1.90298 A12 1.91887 0.00224 -0.00008 -0.00784 -0.00790 1.91098 A13 1.91576 0.00108 0.00094 -0.00871 -0.00789 1.90787 A14 1.90324 0.00343 -0.00064 -0.01507 -0.01563 1.88761 A15 1.90783 -0.00013 0.00217 0.00278 0.00489 1.91271 A16 2.04673 -0.00513 0.00046 0.01732 0.01776 2.06449 A17 1.86636 -0.00109 -0.00091 0.00932 0.00840 1.87476 A18 1.90600 0.00065 -0.00063 -0.01017 -0.01075 1.89525 A19 1.82488 0.00241 -0.00056 -0.00358 -0.00420 1.82067 A20 1.91886 -0.00210 -0.00040 0.00356 0.00315 1.92201 A21 1.93922 0.00275 0.00054 -0.00129 -0.00074 1.93849 A22 1.89531 -0.00462 -0.00353 0.02915 0.02566 1.92097 A23 1.89096 0.00028 -0.00011 -0.00259 -0.00263 1.88832 A24 1.81726 0.00232 0.00221 -0.00939 -0.00725 1.81001 A25 1.95831 -0.00151 0.00034 0.00776 0.00801 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-3.03642 0.00014 -0.00250 0.00539 0.00289 -3.03353 D60 0.18848 -0.00047 -0.00395 0.02645 0.02257 0.21106 D61 3.06926 -0.00064 0.00030 -0.01274 -0.01238 3.05688 D62 -0.03596 0.00104 -0.00163 0.01764 0.01614 -0.01983 D63 -0.16719 -0.00071 0.00134 -0.03832 -0.03762 -0.20481 D64 3.01077 0.00097 -0.00058 -0.00794 -0.00910 3.00167 D65 0.60846 -0.00043 0.00821 0.08790 0.09583 0.70429 D66 -2.46440 -0.00285 -0.01253 -0.11231 -0.12453 -2.58894 D67 -2.42548 -0.00071 0.00683 0.11639 0.12353 -2.30195 D68 0.78484 -0.00313 -0.01392 -0.08382 -0.09683 0.68801 D69 -1.57139 -0.00095 -0.00542 -0.00312 -0.00833 -1.57972 D70 0.46217 -0.00115 -0.00084 -0.02042 -0.02097 0.44121 D71 2.57609 -0.00135 -0.00428 -0.01503 -0.01876 2.55733 D72 1.65721 -0.00064 0.00039 0.00957 0.00910 1.66631 D73 -2.59241 -0.00084 0.00498 -0.00773 -0.00354 -2.59595 D74 -0.47850 -0.00104 0.00154 -0.00234 -0.00133 -0.47982 D75 -0.07050 0.00055 -0.00348 0.01598 0.01251 -0.05799 D76 3.10704 0.00132 -0.00128 0.02450 0.02333 3.13037 D77 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0.00044 -0.00230 0.04384 0.04155 1.17458 D149 -3.07682 0.00030 -0.00226 0.04125 0.03899 -3.03783 Item Value Threshold Converged? Maximum Force 0.008567 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.756162 0.001800 NO RMS Displacement 0.168003 0.001200 NO Predicted change in Energy=-4.539690D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:16:43 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.468806 14.363026 -0.256930 2 8 0 21.765308 14.036528 0.397746 3 8 0 19.146515 13.807984 0.319268 4 8 0 20.137570 15.965116 -0.357094 5 6 0 20.925336 16.845067 -1.179991 6 1 0 20.746908 16.562329 -2.222281 7 1 0 21.993404 16.739009 -0.958749 8 6 0 20.508639 18.294321 -0.968209 9 1 0 20.961173 18.898090 -1.759792 10 8 0 19.055283 18.412151 -1.103675 11 6 0 18.488886 18.798758 0.113485 12 1 0 18.076587 19.809243 0.051667 13 7 0 17.290977 17.943354 0.419767 14 6 0 17.267650 16.594739 0.502170 15 1 0 18.135552 15.991656 0.269569 16 7 0 16.049925 16.128545 0.795231 17 6 0 15.223818 17.257782 0.880585 18 6 0 13.823956 17.441205 1.071696 19 8 0 12.917120 16.599618 1.165541 20 7 0 13.482520 18.809568 1.097637 21 1 0 12.490203 18.978200 1.224609 22 6 0 14.356039 19.859373 0.897608 23 7 0 13.857943 21.114989 0.946850 24 1 0 14.499115 21.875459 0.770521 25 1 0 12.885623 21.322541 1.107742 26 7 0 15.635529 19.678784 0.659835 27 6 0 16.015925 18.389486 0.651997 28 6 0 20.820997 18.955946 0.397275 29 1 0 21.743894 18.564617 0.836911 30 6 0 19.559217 18.662625 1.204736 31 1 0 19.580891 17.643465 1.601525 32 1 0 19.427139 19.381445 2.015785 33 8 0 20.872771 20.356618 0.259942 34 78 0 15.737419 14.120258 1.205507 35 7 0 17.508571 14.127407 2.279296 36 7 0 13.783664 14.115002 0.404539 37 7 0 15.609272 12.026744 1.494641 38 1 0 15.393099 11.544410 0.619480 39 1 0 16.497653 11.634453 1.813735 40 1 0 14.903391 11.759825 2.183866 41 1 0 13.131158 13.610161 1.006356 42 1 0 13.403252 15.074916 0.419550 43 1 0 13.724487 13.723056 -0.536762 44 1 0 17.545456 14.841138 3.007838 45 1 0 17.724016 13.238259 2.735343 46 1 0 18.312525 14.209303 1.513814 47 15 0 22.242189 20.938235 -0.571961 48 8 0 21.827550 21.267427 -1.976224 49 8 0 23.377846 20.002766 -0.261622 50 8 0 22.341569 22.318117 0.352519 51 6 0 23.480405 23.126063 0.096955 52 1 0 23.497233 23.923157 0.849442 53 1 0 24.408285 22.544010 0.175263 54 1 0 23.434544 23.582868 -0.902129 55 8 0 20.474780 14.011015 -1.861469 56 6 0 21.174872 12.840563 -2.278308 57 1 0 22.209480 12.851632 -1.921319 58 1 0 20.681728 11.930626 -1.910154 59 1 0 21.158235 12.833465 -3.371923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1215895 0.0542208 0.0396323 Leave Link 202 at Mon Dec 8 19:16:43 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4592.0700490341 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:16:43 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= 19306 NPrTT= 120500 LenC2= 14771 LenP2D= 48842. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.05D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 565 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:16:43 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:16:43 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.095901 0.076156 -0.448186 Rot= 0.999989 -0.001881 0.003947 0.001423 Ang= -0.53 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.32751123900 Leave Link 401 at Mon Dec 8 19:16:45 2025, MaxMem= 4026531840 cpu: 33.9 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.38682570067 DIIS: error= 6.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.38682570067 IErMin= 1 ErrMin= 6.15D-03 ErrMax= 6.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-02 BMatP= 5.09D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.632 Goal= None Shift= 0.000 GapD= 1.632 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.61D-04 MaxDP=2.36D-02 OVMax= 3.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.61D-04 CP: 9.99D-01 E= -2465.44956760301 Delta-E= -0.062741902346 Rises=F Damp=F DIIS: error= 8.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.44956760301 IErMin= 2 ErrMin= 8.00D-04 ErrMax= 8.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-04 BMatP= 5.09D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.00D-03 Coeff-Com: -0.195D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.13D-02 DE=-6.27D-02 OVMax= 1.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 9.98D-01 1.05D+00 E= -2465.44902510596 Delta-E= 0.000542497056 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.44956760301 IErMin= 2 ErrMin= 8.00D-04 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 9.82D-04 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: -0.283D-01 0.630D+00 0.398D+00 Coeff-En: 0.000D+00 0.601D+00 0.399D+00 Coeff: -0.618D-02 0.607D+00 0.399D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=8.59D-03 DE= 5.42D-04 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 9.98D-01 1.07D+00 4.74D-01 E= -2465.45074410055 Delta-E= -0.001718994593 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.45074410055 IErMin= 4 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-05 BMatP= 9.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: -0.105D-01 0.179D+00 0.205D+00 0.627D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D-01 0.178D+00 0.205D+00 0.628D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.40D-03 DE=-1.72D-03 OVMax= 2.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 9.98D-01 1.08D+00 5.15D-01 6.61D-01 E= -2465.45080891486 Delta-E= -0.000064814314 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.45080891486 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 8.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.270D-02 0.257D-01 0.713D-01 0.380D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.121D+00 0.879D+00 Coeff: -0.270D-02 0.257D-01 0.712D-01 0.379D+00 0.527D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=6.20D-04 DE=-6.48D-05 OVMax= 9.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 9.98D-01 1.08D+00 5.25D-01 7.50D-01 7.10D-01 E= -2465.45082199642 Delta-E= -0.000013081559 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.45082199642 IErMin= 6 ErrMin= 4.40D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03-0.953D-02 0.159D-01 0.152D+00 0.325D+00 0.516D+00 Coeff: -0.241D-03-0.953D-02 0.159D-01 0.152D+00 0.325D+00 0.516D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=3.24D-04 DE=-1.31D-05 OVMax= 4.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 9.98D-01 1.08D+00 5.29D-01 7.67D-01 7.41D-01 CP: 5.76D-01 E= -2465.45082395098 Delta-E= -0.000001954557 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.45082395098 IErMin= 7 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.867D-02 0.253D-02 0.552D-01 0.145D+00 0.314D+00 Coeff-Com: 0.491D+00 Coeff: 0.118D-03-0.867D-02 0.253D-02 0.552D-01 0.145D+00 0.314D+00 Coeff: 0.491D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.01D-04 DE=-1.95D-06 OVMax= 1.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.18D-07 CP: 9.98D-01 1.08D+00 5.30D-01 7.72D-01 7.45D-01 CP: 6.45D-01 7.07D-01 E= -2465.45082416330 Delta-E= -0.000000212326 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.45082416330 IErMin= 8 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.409D-02-0.436D-03 0.145D-01 0.469D-01 0.123D+00 Coeff-Com: 0.283D+00 0.538D+00 Coeff: 0.104D-03-0.409D-02-0.436D-03 0.145D-01 0.469D-01 0.123D+00 Coeff: 0.283D+00 0.538D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=2.93D-05 DE=-2.12D-07 OVMax= 6.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 9.98D-01 1.08D+00 5.30D-01 7.72D-01 7.52D-01 CP: 6.55D-01 7.60D-01 7.72D-01 E= -2465.45082418416 Delta-E= -0.000000020858 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.45082418416 IErMin= 9 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-04-0.104D-02-0.640D-03-0.899D-04 0.476D-02 0.219D-01 Coeff-Com: 0.847D-01 0.296D+00 0.594D+00 Coeff: 0.435D-04-0.104D-02-0.640D-03-0.899D-04 0.476D-02 0.219D-01 Coeff: 0.847D-01 0.296D+00 0.594D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.22D-05 DE=-2.09D-08 OVMax= 2.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 9.98D-01 1.08D+00 5.30D-01 7.72D-01 7.55D-01 CP: 6.60D-01 7.77D-01 8.89D-01 8.49D-01 E= -2465.45082418690 Delta-E= -0.000000002738 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.45082418690 IErMin=10 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-05 0.260D-03-0.333D-03-0.344D-02-0.767D-02-0.140D-01 Coeff-Com: -0.106D-01 0.671D-01 0.387D+00 0.581D+00 Coeff: 0.580D-05 0.260D-03-0.333D-03-0.344D-02-0.767D-02-0.140D-01 Coeff: -0.106D-01 0.671D-01 0.387D+00 0.581D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=8.15D-08 MaxDP=7.42D-06 DE=-2.74D-09 OVMax= 1.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 9.98D-01 1.08D+00 5.30D-01 7.73D-01 7.55D-01 CP: 6.62D-01 7.96D-01 9.18D-01 9.77D-01 7.63D-01 E= -2465.45082418753 Delta-E= -0.000000000627 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.45082418753 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 7.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.233D-03-0.102D-03-0.172D-02-0.427D-02-0.905D-02 Coeff-Com: -0.133D-01 0.538D-02 0.139D+00 0.294D+00 0.590D+00 Coeff: -0.119D-05 0.233D-03-0.102D-03-0.172D-02-0.427D-02-0.905D-02 Coeff: -0.133D-01 0.538D-02 0.139D+00 0.294D+00 0.590D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.37D-06 DE=-6.27D-10 OVMax= 4.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 9.98D-01 1.08D+00 5.30D-01 7.73D-01 7.55D-01 CP: 6.63D-01 7.98D-01 9.30D-01 1.00D+00 8.47D-01 CP: 9.51D-01 E= -2465.45082418757 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.45082418757 IErMin=12 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.946D-04-0.131D-04-0.500D-03-0.135D-02-0.319D-02 Coeff-Com: -0.601D-02-0.570D-02 0.281D-01 0.924D-01 0.352D+00 0.544D+00 Coeff: -0.128D-05 0.946D-04-0.131D-04-0.500D-03-0.135D-02-0.319D-02 Coeff: -0.601D-02-0.570D-02 0.281D-01 0.924D-01 0.352D+00 0.544D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=7.55D-07 DE=-4.09D-11 OVMax= 2.81D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 9.98D-01 1.08D+00 5.30D-01 7.73D-01 7.55D-01 CP: 6.63D-01 7.99D-01 9.33D-01 1.02D+00 8.74D-01 CP: 1.07D+00 8.65D-01 E= -2465.45082418757 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.45082418757 IErMin=13 ErrMin= 2.79D-08 ErrMax= 2.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-06 0.185D-04 0.572D-05-0.415D-04-0.154D-03-0.487D-03 Coeff-Com: -0.137D-02-0.354D-02-0.256D-02 0.107D-01 0.105D+00 0.280D+00 Coeff-Com: 0.612D+00 Coeff: -0.478D-06 0.185D-04 0.572D-05-0.415D-04-0.154D-03-0.487D-03 Coeff: -0.137D-02-0.354D-02-0.256D-02 0.107D-01 0.105D+00 0.280D+00 Coeff: 0.612D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=4.45D-07 DE=-3.64D-12 OVMax= 1.66D-06 SCF Done: E(RB3LYP) = -2465.45082419 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0386 KE= 2.373772523345D+03 PE=-1.495481401656D+04 EE= 5.523520619996D+03 Leave Link 502 at Mon Dec 8 19:17:19 2025, MaxMem= 4026531840 cpu: 808.4 elap: 33.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:17:19 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= 19306 NPrTT= 120500 LenC2= 14771 LenP2D= 48842. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:17:19 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:17:19 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:17:28 2025, MaxMem= 4026531840 cpu: 202.5 elap: 8.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.41366344D+01-6.99061271D+00 3.88463930D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002556488 -0.000554987 0.000231293 2 8 -0.000591509 -0.000435817 -0.000064354 3 8 -0.006364571 0.002037865 0.005458242 4 8 0.000509016 0.003617441 0.003603807 5 6 -0.001254878 -0.000463350 -0.002103373 6 1 0.001337993 0.000690601 -0.000465957 7 1 -0.000221023 -0.000302188 0.000577727 8 6 -0.000981849 -0.000877853 0.001907849 9 1 -0.001648860 0.000654785 -0.000737621 10 8 -0.004278904 -0.001608095 0.002819928 11 6 0.002901751 0.001593275 0.000008507 12 1 0.000536928 0.000092245 -0.000005469 13 7 -0.001178483 -0.001131446 -0.003223310 14 6 -0.001093930 -0.002647253 -0.004353975 15 1 0.003769430 -0.001928622 0.000895231 16 7 -0.003085861 -0.000712838 0.001879800 17 6 0.001147042 0.000930892 0.002185361 18 6 0.001946375 0.000255262 -0.002793812 19 8 -0.001673490 -0.001967531 0.001141127 20 7 -0.000255508 -0.000881767 0.000686356 21 1 0.000048790 -0.000018842 -0.000143713 22 6 0.000262994 -0.000052739 -0.000383316 23 7 -0.000126924 0.000197247 0.000304488 24 1 -0.000059727 0.000007819 0.000001627 25 1 0.000041205 0.000041530 -0.000152577 26 7 -0.000363987 0.000393477 0.000142342 27 6 -0.000498399 0.000606614 0.000701622 28 6 0.001394213 0.000281392 -0.001209317 29 1 -0.000146765 -0.000477482 0.000324261 30 6 0.000913894 0.000097771 -0.000961274 31 1 -0.000074437 -0.000510551 -0.000245070 32 1 -0.000304162 -0.000106305 0.000187745 33 8 0.001942357 0.001184153 0.000467971 34 78 -0.003038646 0.003642415 0.010900373 35 7 0.008648976 -0.002833693 -0.012595694 36 7 0.002473052 -0.004186988 -0.006067833 37 7 -0.001445619 0.001099458 0.001348328 38 1 0.000134432 0.000623736 -0.000209173 39 1 0.000843995 0.000691969 -0.000817653 40 1 0.000008386 -0.000664212 -0.000074854 41 1 0.001951556 -0.003979090 -0.000591445 42 1 0.000626138 0.007004782 0.000438405 43 1 -0.001738219 0.001741870 -0.000680204 44 1 0.000052946 0.002333468 -0.003036481 45 1 -0.001584707 0.001443578 0.001445198 46 1 0.003713983 -0.003398422 0.002314465 47 15 0.000129536 0.001360526 0.000728748 48 8 -0.000024359 -0.000396708 0.000061117 49 8 -0.000547380 -0.000106482 0.000085613 50 8 0.000579371 -0.000702551 -0.000308631 51 6 -0.000184021 0.000009498 -0.000209075 52 1 -0.000449449 -0.000036816 -0.000006157 53 1 -0.000256837 -0.000282452 0.000079061 54 1 -0.000203736 -0.000355145 0.000021508 55 8 -0.000237405 -0.001483575 0.000932607 56 6 0.000690908 0.000219197 -0.000579940 57 1 -0.000125438 0.000126479 0.000149883 58 1 -0.000182749 -0.000015954 -0.000058247 59 1 0.000173051 0.000140410 0.000047934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012595694 RMS 0.002214723 Leave Link 716 at Mon Dec 8 19:17:28 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 0.054642839 RMS 0.007362086 Search for a local minimum. Step number 15 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73621D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 7.02D-04 DEPred=-4.54D-03 R=-1.55D-01 Trust test=-1.55D-01 RLast= 7.16D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00230 0.00238 0.00259 0.00353 Eigenvalues --- 0.00452 0.00600 0.00657 0.00689 0.00818 Eigenvalues --- 0.00882 0.01094 0.01119 0.01166 0.01418 Eigenvalues --- 0.01534 0.01655 0.01835 0.01882 0.02043 Eigenvalues --- 0.02155 0.02240 0.02322 0.02422 0.02704 Eigenvalues --- 0.02764 0.02772 0.02950 0.03123 0.03165 Eigenvalues --- 0.03363 0.03484 0.03627 0.03805 0.03976 Eigenvalues --- 0.04019 0.04049 0.04069 0.04287 0.04556 Eigenvalues --- 0.04597 0.04848 0.05367 0.05644 0.05859 Eigenvalues --- 0.06047 0.06296 0.06385 0.06577 0.07417 Eigenvalues --- 0.07869 0.08261 0.09101 0.09745 0.09796 Eigenvalues --- 0.10187 0.10260 0.10929 0.11414 0.11637 Eigenvalues --- 0.12217 0.13692 0.14071 0.14233 0.14907 Eigenvalues --- 0.15314 0.15594 0.15638 0.15693 0.15920 Eigenvalues --- 0.15938 0.15969 0.15974 0.15979 0.15988 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16050 0.16251 Eigenvalues --- 0.16325 0.16522 0.17074 0.17432 0.17680 Eigenvalues --- 0.18045 0.18328 0.19510 0.20367 0.20641 Eigenvalues --- 0.21528 0.23323 0.23562 0.23884 0.24307 Eigenvalues --- 0.24667 0.24787 0.24931 0.24972 0.24990 Eigenvalues --- 0.24998 0.25002 0.25014 0.25106 0.25977 Eigenvalues --- 0.27076 0.28365 0.28529 0.30847 0.31533 Eigenvalues --- 0.33181 0.33551 0.34138 0.34178 0.34195 Eigenvalues --- 0.34218 0.34292 0.34313 0.34369 0.34397 Eigenvalues --- 0.34526 0.34608 0.34625 0.34725 0.34885 Eigenvalues --- 0.35036 0.35239 0.36008 0.36242 0.37127 Eigenvalues --- 0.37610 0.39054 0.40308 0.42225 0.42879 Eigenvalues --- 0.42912 0.43221 0.43300 0.43471 0.43518 Eigenvalues --- 0.43645 0.43727 0.43783 0.43970 0.44296 Eigenvalues --- 0.44438 0.44612 0.46035 0.48927 0.49326 Eigenvalues --- 0.50112 0.50784 0.52176 0.53961 0.58055 Eigenvalues --- 0.58511 0.61202 0.62880 0.65216 0.66183 Eigenvalues --- 0.67326 0.67859 0.87601 0.95062 2.10651 Eigenvalues --- 9.13246 RFO step: Lambda=-4.99807327D-03 EMin= 1.47325778D-03 Quartic linear search produced a step of -0.54066. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.13894836 RMS(Int)= 0.00252260 Iteration 2 RMS(Cart)= 0.00522125 RMS(Int)= 0.00032144 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00032139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032139 ITry= 1 IFail=0 DXMaxC= 5.96D-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 2.81317 -0.00045 -0.00063 -0.00038 -0.00101 2.81215 R2 2.92055 0.00675 -0.00072 0.00561 0.00489 2.92543 R3 3.09733 -0.00151 -0.00235 0.00225 -0.00010 3.09723 R4 3.10427 -0.00027 0.00138 -0.00290 -0.00151 3.10276 R5 2.72019 0.00808 0.00064 0.00512 0.00576 2.72595 R6 2.06849 0.00005 0.00061 -0.00102 -0.00041 2.06808 R7 2.07092 -0.00007 -0.00052 0.00028 -0.00024 2.07069 R8 2.87762 -0.00689 0.00129 -0.00383 -0.00255 2.87507 R9 2.06657 0.00021 0.00042 0.00002 0.00044 2.06701 R10 2.76732 -0.00582 -0.00310 0.00241 -0.00071 2.76661 R11 2.92747 -0.00110 0.00043 -0.00296 -0.00252 2.92494 R12 2.64004 -0.01371 -0.00330 -0.00824 -0.01155 2.62849 R13 2.06568 -0.00012 -0.00001 0.00011 0.00010 2.06578 R14 2.84120 -0.00785 0.00035 -0.00339 -0.00305 2.83816 R15 2.89996 -0.00216 -0.00017 0.00223 0.00206 2.90202 R16 2.55365 -0.00427 0.00220 -0.00217 0.00007 2.55371 R17 2.59018 0.00050 0.00239 0.00098 0.00338 2.59356 R18 2.04498 0.00391 0.00369 0.00006 0.00374 2.04873 R19 2.52551 -0.01350 -0.00036 -0.00820 -0.00857 2.51694 R20 2.64893 0.00269 -0.00091 -0.00516 -0.00609 2.64284 R21 3.91826 -0.00652 -0.01881 -0.03194 -0.05076 3.86750 R22 2.69230 -0.00163 -0.00224 -0.00299 -0.00523 2.68707 R23 2.64591 0.00479 -0.00264 0.00165 -0.00101 2.64490 R24 2.34465 0.00264 0.00101 -0.00107 -0.00006 2.34459 R25 2.66557 0.00017 -0.00038 0.00252 0.00214 2.66771 R26 1.91717 -0.00007 -0.00002 -0.00022 -0.00023 1.91693 R27 2.60833 0.00186 -0.00004 0.00309 0.00305 2.61138 R28 2.55435 0.00029 -0.00008 0.00102 0.00094 2.55529 R29 2.48285 0.00097 0.00066 0.00130 0.00195 2.48480 R30 1.90900 -0.00003 -0.00016 -0.00010 -0.00026 1.90875 R31 1.90326 -0.00006 -0.00011 -0.00018 -0.00029 1.90297 R32 2.54029 -0.00030 -0.00057 0.00170 0.00113 2.54142 R33 2.06850 0.00018 0.00001 0.00047 0.00048 2.06898 R34 2.88462 -0.00141 0.00303 -0.00005 0.00300 2.88762 R35 2.66138 0.00062 -0.00119 0.00135 0.00016 2.66154 R36 2.06716 0.00039 -0.00113 0.00231 0.00118 2.06833 R37 2.06313 0.00011 0.00071 -0.00092 -0.00021 2.06292 R38 3.22122 -0.00116 -0.00198 0.00758 0.00559 3.22681 R39 3.91409 0.00311 -0.00528 -0.00101 -0.00629 3.90779 R40 3.99029 -0.00046 -0.00748 0.01287 0.00539 3.99569 R41 4.00106 -0.00168 -0.00442 -0.00184 -0.00626 3.99479 R42 1.92858 -0.00053 0.00015 -0.00096 -0.00081 1.92777 R43 1.93176 -0.00095 -0.00037 0.00083 0.00045 1.93221 R44 2.10347 0.00084 -0.00918 0.03301 0.02383 2.12730 R45 1.92975 0.00037 0.00037 -0.00016 0.00021 1.92996 R46 1.95143 0.00629 0.00341 -0.00557 -0.00216 1.94927 R47 1.93009 0.00006 0.00006 -0.00025 -0.00019 1.92990 R48 1.93204 -0.00014 -0.00011 -0.00027 -0.00038 1.93166 R49 1.93172 0.00021 0.00013 -0.00013 0.00000 1.93172 R50 1.93136 0.00012 0.00002 0.00000 0.00002 1.93138 R51 2.83600 -0.00014 -0.00054 -0.00028 -0.00082 2.83518 R52 2.84159 -0.00033 -0.00027 -0.00042 -0.00069 2.84090 R53 3.14434 -0.00140 0.00047 0.00259 0.00307 3.14741 R54 2.68250 -0.00123 -0.00226 0.00037 -0.00189 2.68061 R55 2.07171 -0.00004 -0.00001 0.00011 0.00010 2.07181 R56 2.07516 -0.00006 -0.00019 0.00046 0.00027 2.07542 R57 2.07779 -0.00016 -0.00025 0.00026 0.00001 2.07780 R58 2.69499 0.00002 -0.00017 0.00070 0.00054 2.69553 R59 2.06835 -0.00007 -0.00003 -0.00038 -0.00041 2.06794 R60 2.07587 0.00008 0.00003 0.00001 0.00004 2.07592 R61 2.06692 -0.00005 -0.00026 -0.00023 -0.00049 2.06643 A1 2.09719 -0.00015 -0.00201 -0.00265 -0.00466 2.09252 A2 2.00122 0.00082 0.00320 0.00000 0.00318 2.00440 A3 1.95993 -0.00032 -0.00188 0.00463 0.00273 1.96266 A4 1.77309 -0.00818 -0.00264 0.00134 -0.00129 1.77180 A5 1.86535 0.00428 0.00104 -0.00571 -0.00468 1.86068 A6 1.72187 0.00401 0.00325 0.00290 0.00613 1.72800 A7 2.11983 0.04725 0.01014 0.00478 0.01492 2.13475 A8 1.87260 0.01814 0.00780 0.01067 0.01850 1.89110 A9 1.93778 0.01660 -0.00563 -0.00100 -0.00669 1.93108 A10 1.93107 -0.05464 -0.00950 -0.01007 -0.01959 1.91149 A11 1.90298 -0.00519 -0.00102 -0.00313 -0.00414 1.89884 A12 1.91098 0.01058 0.00427 0.00405 0.00836 1.91934 A13 1.90787 0.01503 0.00427 -0.00022 0.00400 1.91187 A14 1.88761 0.01731 0.00845 -0.00203 0.00640 1.89401 A15 1.91271 -0.01671 -0.00264 0.01101 0.00850 1.92121 A16 2.06449 -0.01217 -0.00960 -0.00874 -0.01836 2.04614 A17 1.87476 -0.00080 -0.00454 -0.00961 -0.01421 1.86055 A18 1.89525 -0.00147 0.00581 0.00084 0.00667 1.90192 A19 1.82067 0.01403 0.00227 0.00825 0.01060 1.83127 A20 1.92201 -0.01051 -0.00170 -0.00150 -0.00329 1.91872 A21 1.93849 0.00738 0.00040 0.01154 0.01202 1.95051 A22 1.92097 -0.02290 -0.01387 -0.02306 -0.03684 1.88413 A23 1.88832 0.00600 0.00142 -0.00481 -0.00347 1.88485 A24 1.81001 0.01516 0.00392 0.00942 0.01334 1.82335 A25 1.96632 -0.00502 -0.00433 0.00499 0.00055 1.96687 A26 1.93947 -0.00140 0.01214 0.00164 0.01358 1.95304 A27 2.20679 -0.03804 -0.00079 -0.03185 -0.03279 2.17400 A28 2.20248 0.03432 -0.00085 0.02932 0.02829 2.23076 A29 1.87386 0.00371 0.00168 0.00278 0.00441 1.87827 A30 2.12848 -0.00187 0.00634 -0.00153 0.00452 2.13300 A31 1.95760 0.00290 -0.00381 0.00043 -0.00357 1.95403 A32 2.19383 -0.00107 -0.00198 0.00380 0.00151 2.19534 A33 1.84349 0.00004 0.00262 -0.00022 0.00244 1.84593 A34 2.11600 -0.01527 0.00746 -0.00899 -0.00156 2.11444 A35 2.31774 0.01528 -0.00891 0.00688 -0.00195 2.31579 A36 2.33359 -0.00130 -0.00332 -0.01313 -0.01640 2.31719 A37 1.88366 0.00069 0.00055 0.00410 0.00458 1.88824 A38 2.06429 0.00049 0.00338 0.00692 0.01020 2.07449 A39 2.26655 0.00023 -0.00051 -0.00741 -0.00790 2.25864 A40 1.94464 -0.00091 -0.00151 -0.00477 -0.00631 1.93833 A41 2.07111 0.00068 0.00221 0.01180 0.01405 2.08516 A42 1.98265 -0.00039 -0.00051 0.00168 0.00118 1.98383 A43 2.19195 0.00077 -0.00014 -0.00097 -0.00113 2.19082 A44 2.10683 -0.00040 0.00083 -0.00109 -0.00024 2.10658 A45 2.05786 -0.00054 0.00011 -0.00169 -0.00157 2.05629 A46 2.13885 0.00093 0.00025 0.00335 0.00358 2.14242 A47 2.08648 -0.00039 -0.00036 -0.00167 -0.00202 2.08445 A48 2.04771 0.00002 0.00005 0.00023 0.00027 2.04798 A49 2.15675 0.00004 0.00044 -0.00066 -0.00022 2.15654 A50 2.07772 -0.00007 -0.00037 0.00012 -0.00025 2.07747 A51 1.99156 -0.00188 -0.00025 -0.00239 -0.00268 1.98888 A52 1.86591 -0.00728 -0.00129 -0.00744 -0.00870 1.85721 A53 2.18511 0.00670 0.00273 0.01137 0.01409 2.19920 A54 2.23214 0.00057 -0.00145 -0.00391 -0.00538 2.22676 A55 1.95124 0.00596 -0.00018 -0.00233 -0.00257 1.94868 A56 1.79007 -0.01456 -0.00433 -0.00801 -0.01243 1.77764 A57 1.92434 0.00249 0.00253 0.00563 0.00821 1.93255 A58 1.99960 -0.00323 0.00007 -0.00364 -0.00364 1.99595 A59 1.94307 -0.00337 -0.00117 0.00152 0.00034 1.94341 A60 1.84739 0.01251 0.00319 0.00693 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-0.02592 1.16037 D147 -0.94502 0.00029 -0.02273 0.05036 0.02762 -0.91740 D148 1.17458 0.00026 -0.02246 0.05056 0.02810 1.20268 D149 -3.03783 0.00038 -0.02108 0.04875 0.02767 -3.01016 Item Value Threshold Converged? Maximum Force 0.054643 0.000450 NO RMS Force 0.007362 0.000300 NO Maximum Displacement 0.595837 0.001800 NO RMS Displacement 0.138164 0.001200 NO Predicted change in Energy=-4.902802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:17:28 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.337801 14.397783 -0.289844 2 8 0 21.629725 14.007697 0.337284 3 8 0 19.004110 13.894150 0.313606 4 8 0 20.071322 16.012961 -0.370234 5 6 0 20.847696 16.881126 -1.221332 6 1 0 20.644338 16.614299 -2.263024 7 1 0 21.918783 16.755363 -1.027306 8 6 0 20.451190 18.328077 -0.968673 9 1 0 20.884867 18.949892 -1.757156 10 8 0 18.998253 18.476200 -1.070714 11 6 0 18.471563 18.846586 0.162217 12 1 0 18.086379 19.869533 0.147476 13 7 0 17.263038 17.994254 0.424255 14 6 0 17.280038 16.645728 0.510162 15 1 0 18.172519 16.064885 0.306555 16 7 0 16.081951 16.151060 0.816543 17 6 0 15.220628 17.251251 0.876416 18 6 0 13.811157 17.367051 1.024339 19 8 0 12.950335 16.476074 1.091385 20 7 0 13.411416 18.720944 1.031513 21 1 0 12.410130 18.849330 1.131231 22 6 0 14.246413 19.805710 0.842679 23 7 0 13.694436 21.039741 0.873259 24 1 0 14.305757 21.825712 0.703645 25 1 0 12.710831 21.206376 1.010427 26 7 0 15.537971 19.680720 0.630042 27 6 0 15.972416 18.408003 0.640442 28 6 0 20.817836 18.932947 0.408072 29 1 0 21.733428 18.489803 0.813076 30 6 0 19.560430 18.638773 1.224995 31 1 0 19.563006 17.602539 1.577384 32 1 0 19.457998 19.324836 2.067925 33 8 0 20.920071 20.335209 0.325171 34 78 0 15.841600 14.173573 1.285922 35 7 0 17.618392 14.287033 2.337781 36 7 0 13.985437 14.080980 0.277516 37 7 0 15.771970 12.091853 1.647023 38 1 0 15.587548 11.573786 0.785357 39 1 0 16.670701 11.744943 1.988888 40 1 0 15.065712 11.822086 2.334770 41 1 0 13.289585 13.559597 0.813228 42 1 0 13.581852 15.029465 0.238639 43 1 0 14.039790 13.678441 -0.659488 44 1 0 17.657268 15.077060 2.981995 45 1 0 17.834957 13.456265 2.893114 46 1 0 18.415504 14.301059 1.543011 47 15 0 22.295500 20.886161 -0.523590 48 8 0 21.862967 21.262116 -1.910138 49 8 0 23.398192 19.900461 -0.254347 50 8 0 22.459793 22.239987 0.432537 51 6 0 23.620510 23.011762 0.169293 52 1 0 23.667451 23.806631 0.922931 53 1 0 24.530025 22.400103 0.238878 54 1 0 23.581040 23.471327 -0.828801 55 8 0 20.288652 14.049011 -1.893529 56 6 0 20.943510 12.860964 -2.334388 57 1 0 21.979759 12.829773 -1.984075 58 1 0 20.419021 11.964121 -1.977533 59 1 0 20.919326 12.873344 -3.427557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1234808 0.0550478 0.0405640 Leave Link 202 at Mon Dec 8 19:17:28 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4618.3373254629 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:17:28 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= 19306 NPrTT= 120500 LenC2= 14864 LenP2D= 49168. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.06D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 566 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:17:28 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:17:28 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.086404 0.097919 -0.231881 Rot= 0.999996 -0.001245 0.001867 0.001506 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.014457 0.019374 0.192865 Rot= 0.999998 0.000714 -0.001666 0.000041 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.59D-01 Max alpha theta= 4.168 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:17:29 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.43759836820 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.43759836820 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 1.64D-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= 66.538 Goal= None Shift= 0.000 GapD= 66.538 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.49D-04 MaxDP=1.75D-02 OVMax= 2.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.49D-04 CP: 1.00D+00 E= -2465.45519983096 Delta-E= -0.017601462759 Rises=F Damp=F DIIS: error= 4.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.45519983096 IErMin= 2 ErrMin= 4.52D-04 ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-04 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 Coeff-Com: 0.430D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.428D-02 0.996D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=6.63D-03 DE=-1.76D-02 OVMax= 8.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 1.03D+00 E= -2465.45467986615 Delta-E= 0.000519964803 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.45519983096 IErMin= 2 ErrMin= 4.52D-04 ErrMax= 8.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 5.16D-04 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.263D-01 0.642D+00 0.385D+00 Coeff-En: 0.000D+00 0.655D+00 0.345D+00 Coeff: -0.681D-02 0.652D+00 0.355D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=4.41D-03 DE= 5.20D-04 OVMax= 4.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 1.07D+00 4.81D-01 E= -2465.45576516241 Delta-E= -0.001085296260 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.45576516241 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 5.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.125D-01 0.241D+00 0.151D+00 0.621D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D-01 0.240D+00 0.151D+00 0.621D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=8.90D-04 DE=-1.09D-03 OVMax= 9.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.08D+00 4.86D-01 8.25D-01 E= -2465.45577791588 Delta-E= -0.000012753469 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.45577791588 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.248D-02 0.215D-01 0.176D-01 0.383D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.217D+00 0.783D+00 Coeff: -0.247D-02 0.215D-01 0.176D-01 0.383D+00 0.581D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=5.25D-04 DE=-1.28D-05 OVMax= 6.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 1.08D+00 4.94D-01 9.53D-01 8.26D-01 E= -2465.45578411616 Delta-E= -0.000006200274 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.45578411616 IErMin= 6 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.170D-01-0.832D-02 0.137D+00 0.316D+00 0.572D+00 Coeff: 0.117D-03-0.170D-01-0.832D-02 0.137D+00 0.316D+00 0.572D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=2.33D-04 DE=-6.20D-06 OVMax= 2.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 5.00D-01 9.87D-01 8.96D-01 CP: 7.33D-01 E= -2465.45578480551 Delta-E= -0.000000689353 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.45578480551 IErMin= 7 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.134D-01-0.762D-02 0.249D-01 0.101D+00 0.338D+00 Coeff-Com: 0.556D+00 Coeff: 0.420D-03-0.134D-01-0.762D-02 0.249D-01 0.101D+00 0.338D+00 Coeff: 0.556D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=9.67D-07 MaxDP=1.13D-04 DE=-6.89D-07 OVMax= 1.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.34D-07 CP: 1.00D+00 1.08D+00 5.02D-01 1.00D+00 9.14D-01 CP: 8.25D-01 8.19D-01 E= -2465.45578494004 Delta-E= -0.000000134535 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.45578494004 IErMin= 8 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.422D-02-0.266D-02-0.115D-01-0.298D-02 0.770D-01 Coeff-Com: 0.299D+00 0.645D+00 Coeff: 0.207D-03-0.422D-02-0.266D-02-0.115D-01-0.298D-02 0.770D-01 Coeff: 0.299D+00 0.645D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=6.08D-05 DE=-1.35D-07 OVMax= 7.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.08D+00 5.03D-01 1.01D+00 9.35D-01 CP: 8.59D-01 9.46D-01 7.72D-01 E= -2465.45578496006 Delta-E= -0.000000020018 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.45578496006 IErMin= 9 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04 0.421D-04-0.160D-03-0.125D-01-0.224D-01-0.177D-01 Coeff-Com: 0.852D-01 0.414D+00 0.553D+00 Coeff: 0.491D-04 0.421D-04-0.160D-03-0.125D-01-0.224D-01-0.177D-01 Coeff: 0.852D-01 0.414D+00 0.553D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.31D-05 DE=-2.00D-08 OVMax= 2.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.08D+00 5.03D-01 1.01D+00 9.39D-01 CP: 8.75D-01 9.60D-01 9.06D-01 6.84D-01 E= -2465.45578496508 Delta-E= -0.000000005015 Rises=F Damp=F DIIS: error= 8.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.45578496508 IErMin=10 ErrMin= 8.22D-07 ErrMax= 8.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-06 0.669D-03 0.307D-03-0.574D-02-0.129D-01-0.224D-01 Coeff-Com: 0.752D-02 0.155D+00 0.340D+00 0.538D+00 Coeff: 0.535D-06 0.669D-03 0.307D-03-0.574D-02-0.129D-01-0.224D-01 Coeff: 0.752D-02 0.155D+00 0.340D+00 0.538D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=5.56D-06 DE=-5.01D-09 OVMax= 9.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.08D+00 5.03D-01 1.01D+00 9.40D-01 CP: 8.75D-01 9.81D-01 9.22D-01 7.43D-01 6.06D-01 E= -2465.45578496573 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.45578496573 IErMin=11 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 6.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05 0.423D-03 0.211D-03-0.253D-02-0.616D-02-0.124D-01 Coeff-Com: -0.222D-02 0.610D-01 0.162D+00 0.324D+00 0.475D+00 Coeff: -0.409D-05 0.423D-03 0.211D-03-0.253D-02-0.616D-02-0.124D-01 Coeff: -0.222D-02 0.610D-01 0.162D+00 0.324D+00 0.475D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.44D-06 DE=-6.48D-10 OVMax= 2.49D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.08D+00 5.03D-01 1.01D+00 9.40D-01 CP: 8.75D-01 9.82D-01 9.26D-01 7.53D-01 6.60D-01 CP: 6.57D-01 E= -2465.45578496587 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.45578496587 IErMin=12 ErrMin= 5.81D-08 ErrMax= 5.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 7.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-05 0.138D-03 0.736D-04-0.604D-03-0.159D-02-0.373D-02 Coeff-Com: -0.216D-02 0.124D-01 0.426D-01 0.103D+00 0.259D+00 0.591D+00 Coeff: -0.216D-05 0.138D-03 0.736D-04-0.604D-03-0.159D-02-0.373D-02 Coeff: -0.216D-02 0.124D-01 0.426D-01 0.103D+00 0.259D+00 0.591D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=3.87D-07 DE=-1.43D-10 OVMax= 6.94D-07 SCF Done: E(RB3LYP) = -2465.45578497 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0386 KE= 2.373889400424D+03 PE=-1.500726452408D+04 EE= 5.549582013224D+03 Leave Link 502 at Mon Dec 8 19:18:01 2025, MaxMem= 4026531840 cpu: 760.6 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:18:01 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= 19306 NPrTT= 120500 LenC2= 14864 LenP2D= 49168. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:18:01 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:18:01 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:18:10 2025, MaxMem= 4026531840 cpu: 205.7 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.35263872D+01-6.88259320D+00 3.63543679D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002017008 0.000125934 -0.004206168 2 8 -0.000879125 -0.000263526 0.000485104 3 8 -0.000095309 0.000853527 0.001461132 4 8 0.001647306 -0.000189256 0.001172925 5 6 -0.001450693 -0.000425581 -0.000345098 6 1 -0.000389764 -0.000580095 0.000211529 7 1 -0.000244528 0.000429022 0.000596767 8 6 0.001370411 0.001808950 -0.002531556 9 1 0.000094210 0.000206544 -0.000085198 10 8 0.002038943 -0.001460601 -0.000989808 11 6 -0.001376063 -0.000350300 0.000666280 12 1 0.000003782 0.000392975 -0.000301038 13 7 -0.000142827 0.001927775 0.000081826 14 6 0.000788798 -0.001392679 0.000006282 15 1 0.000615336 -0.000072379 0.000015633 16 7 -0.003268111 0.002251548 -0.001204655 17 6 0.000787688 0.000245095 0.002125075 18 6 0.001655127 0.000826532 -0.002197819 19 8 -0.001869297 0.001084308 0.001005596 20 7 -0.000803651 -0.000943313 0.000831328 21 1 -0.000067642 0.000307729 -0.000221267 22 6 0.000559423 -0.000468384 -0.000523448 23 7 -0.000193294 0.000155209 0.000417846 24 1 -0.000035909 -0.000048626 -0.000049039 25 1 -0.000070145 0.000028136 -0.000103477 26 7 -0.000209121 0.000137563 0.000053153 27 6 0.000808464 -0.001037638 0.001252724 28 6 -0.000973960 0.000500946 -0.000894108 29 1 -0.000301400 -0.000260728 0.000273903 30 6 -0.000688287 0.001462592 0.000932723 31 1 0.000302019 0.000584521 -0.000161576 32 1 -0.000078254 -0.000007044 0.000468455 33 8 0.001736915 -0.000354033 0.000076211 34 78 -0.001059038 -0.000869641 0.000733922 35 7 0.002515697 -0.001488609 0.000708196 36 7 0.001732932 -0.004021911 -0.001133587 37 7 -0.000815915 0.000090159 0.001576626 38 1 0.000031520 0.000481209 -0.000111320 39 1 0.000624827 0.000506287 -0.000580579 40 1 0.000131448 -0.000410247 -0.000042739 41 1 0.001050310 -0.002620451 -0.000938696 42 1 -0.000567097 0.003996365 0.001774068 43 1 -0.000003890 0.001245081 -0.000534145 44 1 -0.000320703 0.001512979 -0.001237196 45 1 -0.001767116 0.001436383 0.001353849 46 1 -0.001653399 -0.004348415 -0.002062488 47 15 -0.001618438 0.001875676 0.003093014 48 8 0.000342590 -0.000354308 -0.000534028 49 8 0.000058917 -0.000074006 -0.000412591 50 8 0.000212784 -0.002096381 -0.001296242 51 6 0.000300765 0.000507870 -0.000183821 52 1 -0.000283466 -0.000069668 -0.000082628 53 1 -0.000167832 -0.000106280 0.000103300 54 1 -0.000154951 -0.000213441 0.000064616 55 8 -0.000659831 -0.000464685 0.002083935 56 6 0.000778423 -0.000139617 -0.000687184 57 1 -0.000097889 0.000030197 0.000085584 58 1 -0.000081932 0.000021917 -0.000073853 59 1 0.000183234 0.000098816 0.000013751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348415 RMS 0.001181590 Leave Link 716 at Mon Dec 8 19:18:10 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 0.008529385 RMS 0.001340536 Search for a local minimum. Step number 16 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13405D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 DE= -4.26D-03 DEPred=-4.90D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-01 DXNew= 2.1213D-01 2.6116D+00 Trust test= 8.69D-01 RLast= 8.71D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00230 0.00233 0.00292 0.00353 Eigenvalues --- 0.00440 0.00606 0.00657 0.00688 0.00816 Eigenvalues --- 0.00915 0.01081 0.01107 0.01203 0.01421 Eigenvalues --- 0.01560 0.01668 0.01835 0.01884 0.02047 Eigenvalues --- 0.02162 0.02239 0.02335 0.02424 0.02763 Eigenvalues --- 0.02770 0.02909 0.02969 0.03155 0.03194 Eigenvalues --- 0.03378 0.03570 0.03702 0.03886 0.03942 Eigenvalues --- 0.03981 0.04043 0.04179 0.04356 0.04596 Eigenvalues --- 0.04679 0.05069 0.05374 0.05661 0.05798 Eigenvalues --- 0.06047 0.06273 0.06413 0.06920 0.07445 Eigenvalues --- 0.07958 0.08336 0.09595 0.09755 0.09807 Eigenvalues --- 0.10191 0.10271 0.11061 0.11313 0.11585 Eigenvalues --- 0.12188 0.13669 0.14044 0.14471 0.14848 Eigenvalues --- 0.15247 0.15439 0.15591 0.15893 0.15971 Eigenvalues --- 0.15975 0.15983 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16022 0.16073 0.16109 0.16299 Eigenvalues --- 0.16397 0.16604 0.17080 0.17474 0.17733 Eigenvalues --- 0.18216 0.18418 0.19526 0.20300 0.20610 Eigenvalues --- 0.21647 0.23324 0.23545 0.24111 0.24355 Eigenvalues --- 0.24691 0.24907 0.24930 0.24971 0.24996 Eigenvalues --- 0.24999 0.25015 0.25054 0.25158 0.25997 Eigenvalues --- 0.27448 0.28367 0.28588 0.31151 0.31690 Eigenvalues --- 0.33188 0.33545 0.34178 0.34182 0.34198 Eigenvalues --- 0.34280 0.34312 0.34343 0.34370 0.34402 Eigenvalues --- 0.34589 0.34596 0.34668 0.34723 0.34874 Eigenvalues --- 0.35049 0.35274 0.36010 0.36235 0.37442 Eigenvalues --- 0.37845 0.39167 0.40667 0.42471 0.42838 Eigenvalues --- 0.43073 0.43223 0.43301 0.43471 0.43519 Eigenvalues --- 0.43647 0.43735 0.43795 0.43970 0.44297 Eigenvalues --- 0.44436 0.45663 0.46329 0.49201 0.49510 Eigenvalues --- 0.50379 0.51252 0.52253 0.53873 0.58156 Eigenvalues --- 0.59460 0.61199 0.62867 0.65333 0.66269 Eigenvalues --- 0.67346 0.68189 0.91525 0.97788 2.09659 Eigenvalues --- 9.26773 RFO step: Lambda=-4.77641106D-03 EMin= 8.61078920D-04 Quartic linear search produced a step of 0.29589. Iteration 1 RMS(Cart)= 0.12557550 RMS(Int)= 0.00500615 Iteration 2 RMS(Cart)= 0.00688903 RMS(Int)= 0.00017020 Iteration 3 RMS(Cart)= 0.00003931 RMS(Int)= 0.00016613 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016613 ITry= 1 IFail=0 DXMaxC= 8.18D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81215 -0.00049 0.00005 -0.00210 -0.00205 2.81010 R2 2.92543 0.00037 0.00184 0.00182 0.00366 2.92909 R3 3.09723 -0.00011 0.00126 0.00095 0.00221 3.09944 R4 3.10276 -0.00130 -0.00120 -0.00607 -0.00727 3.09549 R5 2.72595 -0.00135 0.00136 0.00017 0.00152 2.72747 R6 2.06808 0.00001 -0.00046 -0.00028 -0.00074 2.06734 R7 2.07069 -0.00018 0.00021 -0.00065 -0.00044 2.07025 R8 2.87507 0.00054 -0.00146 0.00211 0.00065 2.87572 R9 2.06701 0.00022 -0.00010 0.00054 0.00044 2.06745 R10 2.76661 0.00040 0.00149 0.00127 0.00273 2.76934 R11 2.92494 0.00001 -0.00098 0.00267 0.00164 2.92659 R12 2.62849 0.00295 -0.00161 0.00287 0.00129 2.62978 R13 2.06578 0.00037 0.00003 0.00128 0.00132 2.06710 R14 2.83816 0.00226 -0.00109 0.00355 0.00245 2.84061 R15 2.90202 0.00038 0.00070 0.00059 0.00132 2.90334 R16 2.55371 0.00383 -0.00118 0.00448 0.00322 2.55693 R17 2.59356 -0.00121 -0.00031 -0.00134 -0.00169 2.59188 R18 2.04873 0.00054 -0.00091 0.00420 0.00329 2.05201 R19 2.51694 0.00482 -0.00234 0.00498 0.00263 2.51957 R20 2.64284 0.00058 -0.00131 -0.00250 -0.00374 2.63910 R21 3.86750 0.00423 -0.00472 -0.00261 -0.00734 3.86016 R22 2.68707 0.00155 -0.00032 0.00342 0.00313 2.69020 R23 2.64490 -0.00094 0.00115 -0.00044 0.00081 2.64571 R24 2.34459 0.00057 -0.00057 -0.00117 -0.00174 2.34286 R25 2.66771 -0.00092 0.00084 -0.00002 0.00080 2.66851 R26 1.91693 0.00008 -0.00006 0.00026 0.00020 1.91713 R27 2.61138 -0.00087 0.00092 -0.00063 0.00025 2.61162 R28 2.55529 0.00025 0.00032 0.00018 0.00050 2.55579 R29 2.48480 -0.00074 0.00022 -0.00004 0.00014 2.48494 R30 1.90875 -0.00005 0.00001 0.00008 0.00009 1.90884 R31 1.90297 0.00006 -0.00003 0.00029 0.00026 1.90323 R32 2.54142 0.00034 0.00065 0.00018 0.00084 2.54227 R33 2.06898 -0.00005 0.00014 -0.00000 0.00013 2.06911 R34 2.88762 0.00102 -0.00077 0.00112 0.00037 2.88799 R35 2.66154 -0.00090 0.00070 -0.00097 -0.00027 2.66127 R36 2.06833 -0.00060 0.00097 -0.00097 -0.00001 2.06833 R37 2.06292 0.00036 -0.00045 0.00067 0.00022 2.06314 R38 3.22681 -0.00160 0.00274 -0.00200 0.00074 3.22756 R39 3.90779 -0.00184 0.00102 -0.01250 -0.01147 3.89632 R40 3.99569 -0.00148 0.00569 -0.00457 0.00112 3.99681 R41 3.99479 -0.00051 0.00057 -0.00816 -0.00759 3.98720 R42 1.92777 0.00038 -0.00032 0.00042 0.00010 1.92786 R43 1.93221 -0.00081 0.00034 -0.00143 -0.00109 1.93112 R44 2.12730 0.00023 0.01208 0.02167 0.03375 2.16105 R45 1.92996 0.00013 -0.00014 0.00029 0.00015 1.93011 R46 1.94927 0.00383 -0.00251 0.00310 0.00059 1.94987 R47 1.92990 -0.00000 -0.00009 -0.00004 -0.00013 1.92977 R48 1.93166 -0.00016 -0.00005 -0.00068 -0.00074 1.93092 R49 1.93172 0.00018 -0.00007 0.00024 0.00017 1.93189 R50 1.93138 -0.00001 -0.00000 -0.00016 -0.00017 1.93121 R51 2.83518 0.00031 0.00005 -0.00074 -0.00069 2.83450 R52 2.84090 0.00002 -0.00005 -0.00097 -0.00103 2.83987 R53 3.14741 -0.00242 0.00065 -0.00545 -0.00480 3.14261 R54 2.68061 -0.00017 0.00068 -0.00067 0.00001 2.68062 R55 2.07181 -0.00012 0.00003 -0.00058 -0.00055 2.07126 R56 2.07542 -0.00007 0.00018 -0.00015 0.00003 2.07545 R57 2.07780 -0.00014 0.00014 -0.00046 -0.00032 2.07747 R58 2.69553 0.00055 0.00025 0.00314 0.00339 2.69892 R59 2.06794 -0.00007 -0.00011 -0.00046 -0.00057 2.06737 R60 2.07592 -0.00000 -0.00001 -0.00016 -0.00017 2.07574 R61 2.06643 -0.00002 -0.00000 -0.00017 -0.00017 2.06626 A1 2.09252 -0.00100 -0.00028 -0.00445 -0.00474 2.08778 A2 2.00440 -0.00007 -0.00081 0.00385 0.00302 2.00742 A3 1.96266 0.00021 0.00184 0.00186 0.00367 1.96633 A4 1.77180 -0.00182 0.00106 -0.00138 -0.00031 1.77149 A5 1.86068 0.00169 -0.00195 -0.00468 -0.00663 1.85404 A6 1.72800 0.00136 0.00004 0.00618 0.00620 1.73420 A7 2.13475 -0.00129 -0.00113 -0.00841 -0.00954 2.12521 A8 1.89110 -0.00033 0.00121 -0.01038 -0.00917 1.88193 A9 1.93108 -0.00186 0.00110 -0.00248 -0.00138 1.92971 A10 1.91149 0.00290 -0.00059 0.01668 0.01610 1.92758 A11 1.89884 0.00058 -0.00067 0.00353 0.00284 1.90169 A12 1.91934 0.00044 0.00014 -0.00308 -0.00293 1.91641 A13 1.91187 -0.00173 -0.00115 -0.00445 -0.00562 1.90625 A14 1.89401 -0.00009 -0.00273 -0.00443 -0.00720 1.88681 A15 1.92121 0.00323 0.00396 0.00194 0.00597 1.92719 A16 2.04614 -0.00268 -0.00017 -0.00056 -0.00074 2.04540 A17 1.86055 -0.00083 -0.00172 0.00262 0.00095 1.86150 A18 1.90192 0.00154 -0.00121 0.00207 0.00087 1.90279 A19 1.83127 -0.00106 0.00189 -0.00110 0.00063 1.83191 A20 1.91872 0.00100 -0.00004 0.00390 0.00366 1.92238 A21 1.95051 0.00068 0.00334 0.00007 0.00343 1.95394 A22 1.88413 0.00049 -0.00331 0.00269 -0.00063 1.88350 A23 1.88485 -0.00110 -0.00181 -0.00054 -0.00244 1.88241 A24 1.82335 -0.00272 0.00180 -0.00429 -0.00248 1.82087 A25 1.96687 -0.00120 0.00253 -0.00197 0.00058 1.96745 A26 1.95304 0.00402 -0.00263 0.00429 0.00166 1.95470 A27 2.17400 0.00853 -0.00927 0.00424 -0.00508 2.16892 A28 2.23076 -0.00771 0.00884 -0.00373 0.00504 2.23581 A29 1.87827 -0.00082 0.00039 -0.00066 -0.00028 1.87798 A30 2.13300 0.00035 -0.00213 0.00001 -0.00227 2.13074 A31 1.95403 -0.00125 0.00103 -0.00309 -0.00209 1.95194 A32 2.19534 0.00086 0.00153 0.00358 0.00497 2.20031 A33 1.84593 -0.00048 -0.00071 0.00194 0.00132 1.84725 A34 2.11444 0.00300 -0.00454 -0.00618 -0.01090 2.10354 A35 2.31579 -0.00251 0.00430 0.00311 0.00716 2.32295 A36 2.31719 0.00099 -0.00303 0.00007 -0.00346 2.31374 A37 1.88824 0.00024 0.00106 -0.00075 0.00012 1.88837 A38 2.07449 -0.00128 0.00117 -0.00123 -0.00046 2.07403 A39 2.25864 0.00207 -0.00206 0.00502 0.00292 2.26156 A40 1.93833 0.00097 -0.00104 0.00041 -0.00063 1.93770 A41 2.08516 -0.00301 0.00295 -0.00482 -0.00191 2.08325 A42 1.98383 0.00043 0.00063 0.00315 0.00377 1.98760 A43 2.19082 -0.00028 -0.00026 -0.00177 -0.00209 2.18873 A44 2.10658 -0.00017 -0.00053 -0.00183 -0.00235 2.10424 A45 2.05629 -0.00022 -0.00052 -0.00141 -0.00190 2.05439 A46 2.14242 -0.00015 0.00092 0.00100 0.00185 2.14428 A47 2.08445 0.00037 -0.00040 0.00042 0.00004 2.08450 A48 2.04798 -0.00003 0.00006 -0.00001 0.00003 2.04801 A49 2.15654 0.00003 -0.00031 0.00031 -0.00001 2.15652 A50 2.07747 -0.00001 0.00013 -0.00059 -0.00048 2.07699 A51 1.98888 0.00066 -0.00065 0.00082 0.00017 1.98905 A52 1.85721 0.00236 -0.00187 0.00274 0.00095 1.85816 A53 2.19920 -0.00241 0.00268 -0.00147 0.00108 2.20028 A54 2.22676 0.00005 -0.00080 -0.00122 -0.00202 2.22474 A55 1.94868 -0.00064 -0.00066 -0.00270 -0.00330 1.94538 A56 1.77764 0.00118 -0.00131 0.00806 0.00661 1.78425 A57 1.93255 0.00029 0.00105 0.00259 0.00364 1.93619 A58 1.99595 0.00004 -0.00112 -0.00357 -0.00466 1.99129 A59 1.94341 0.00019 0.00074 -0.00156 -0.00084 1.94257 A60 1.85758 -0.00099 0.00127 -0.00194 -0.00064 1.85694 A61 1.75933 -0.00020 0.00197 0.00046 0.00237 1.76170 A62 1.93114 0.00042 -0.00034 -0.00193 -0.00229 1.92886 A63 1.96362 -0.00012 -0.00067 0.00293 0.00230 1.96592 A64 1.93098 0.00050 0.00099 -0.00115 -0.00014 1.93084 A65 1.94876 -0.00045 -0.00156 0.00150 -0.00005 1.94872 A66 1.92476 -0.00012 -0.00021 -0.00166 -0.00189 1.92287 A67 1.99212 -0.00018 -0.00164 -0.00686 -0.00850 1.98363 A68 1.53353 0.00343 -0.00636 -0.00215 -0.00734 1.52618 A69 1.60683 -0.00091 0.00162 -0.00515 -0.00287 1.60396 A70 1.56624 -0.00298 0.00242 -0.00675 -0.00373 1.56251 A71 1.58022 0.00024 0.00457 0.00602 0.01073 1.59095 A72 1.97845 -0.00051 -0.00286 -0.00867 -0.01182 1.96663 A73 1.99728 -0.00005 0.00676 0.00441 0.01139 2.00867 A74 1.82345 -0.00375 -0.01092 -0.01945 -0.03093 1.79252 A75 1.85269 0.00036 -0.00140 -0.00189 -0.00295 1.84975 A76 1.99239 0.00260 -0.00492 0.00326 -0.00277 1.98961 A77 1.81687 0.00164 0.01543 0.02566 0.04115 1.85802 A78 1.95014 -0.00025 0.00291 0.00281 0.00574 1.95588 A79 1.89777 -0.00258 -0.00150 -0.01966 -0.02124 1.87653 A80 1.99118 0.00086 -0.00074 0.00413 0.00343 1.99461 A81 1.79529 0.00123 -0.00179 0.01057 0.00866 1.80395 A82 1.89263 -0.00004 0.00043 -0.00083 -0.00030 1.89233 A83 1.92696 0.00082 0.00061 0.00373 0.00429 1.93125 A84 1.94018 -0.00068 0.00043 -0.00470 -0.00425 1.93593 A85 1.94160 -0.00106 -0.00288 -0.00999 -0.01296 1.92864 A86 1.97973 0.00102 0.00165 0.00944 0.01113 1.99086 A87 1.84267 0.00041 -0.00011 -0.00188 -0.00211 1.84056 A88 1.88472 0.00003 -0.00034 0.00107 0.00083 1.88555 A89 1.86808 0.00030 0.00120 0.00586 0.00701 1.87509 A90 1.88389 0.00013 -0.00064 0.00077 0.00013 1.88402 A91 1.86528 0.00017 -0.00053 -0.00101 -0.00154 1.86374 A92 1.62721 0.00017 -0.00022 0.00064 0.00042 1.62762 A93 2.14276 -0.00074 0.00111 -0.00513 -0.00402 2.13873 A94 1.93402 0.00015 -0.00035 0.00212 0.00177 1.93578 A95 1.93670 0.00036 0.00019 0.00382 0.00400 1.94071 A96 2.00031 0.00027 -0.00111 -0.00111 -0.00222 1.99809 A97 1.87751 -0.00024 0.00050 -0.00228 -0.00178 1.87573 A98 1.94213 -0.00017 0.00059 -0.00170 -0.00111 1.94102 A99 1.94603 -0.00024 0.00079 -0.00173 -0.00094 1.94509 A100 1.90157 0.00027 -0.00057 0.00332 0.00275 1.90432 A101 1.89916 0.00018 -0.00061 0.00141 0.00080 1.89997 A102 1.89655 0.00022 -0.00075 0.00115 0.00040 1.89695 A103 2.05449 0.00097 0.00043 0.00543 0.00585 2.06034 A104 1.93857 -0.00014 0.00050 -0.00176 -0.00126 1.93731 A105 1.93948 -0.00000 -0.00102 -0.00100 -0.00202 1.93745 A106 1.86439 0.00003 0.00020 -0.00057 -0.00037 1.86401 A107 1.90166 0.00006 0.00028 0.00147 0.00174 1.90340 A108 1.91909 -0.00002 0.00040 0.00037 0.00076 1.91985 A109 1.90015 0.00008 -0.00036 0.00153 0.00117 1.90132 A110 3.18706 -0.00067 0.00618 0.00087 0.00785 3.19491 A111 3.14646 -0.00274 0.00698 -0.00073 0.00700 3.15346 A112 3.04749 0.00097 -0.01052 0.05714 0.04676 3.09425 A113 3.10346 0.00178 -0.03133 0.06098 0.02968 3.13315 D1 1.18946 0.00092 0.01779 0.05363 0.07143 1.26089 D2 -2.80899 -0.00186 0.01773 0.04938 0.06710 -2.74189 D3 -0.90437 -0.00016 0.01594 0.04582 0.06175 -0.84262 D4 0.62344 -0.00070 -0.01022 -0.02877 -0.03900 0.58444 D5 -1.70332 -0.00095 -0.00965 -0.02029 -0.02996 -1.73328 D6 2.74788 0.00011 -0.01033 -0.01984 -0.03015 2.71773 D7 1.14453 -0.00064 -0.00849 -0.03577 -0.04423 1.10030 D8 -0.93575 -0.00005 -0.00906 -0.03221 -0.04127 -0.97702 D9 -3.04499 0.00140 -0.00795 -0.03594 -0.04392 -3.08891 D10 -2.93498 -0.00213 -0.01061 0.04811 0.03751 -2.89747 D11 -0.90497 -0.00139 -0.01202 0.04980 0.03781 -0.86716 D12 1.18541 -0.00212 -0.00650 0.04949 0.04294 1.22835 D13 -0.85868 -0.00049 -0.00942 0.04373 0.03433 -0.82435 D14 1.17133 0.00025 -0.01082 0.04541 0.03462 1.20595 D15 -3.02147 -0.00048 -0.00530 0.04511 0.03975 -2.98172 D16 1.22735 -0.00058 -0.01087 0.04342 0.03258 1.25993 D17 -3.02583 0.00016 -0.01227 0.04511 0.03287 -2.99295 D18 -0.93544 -0.00057 -0.00676 0.04480 0.03800 -0.89744 D19 2.01833 -0.00164 0.00999 0.02437 0.03441 2.05274 D20 -2.21398 -0.00052 0.00787 0.02162 0.02954 -2.18444 D21 -0.19807 0.00038 0.00663 0.02460 0.03123 -0.16683 D22 0.53650 -0.00123 -0.01371 -0.02475 -0.03846 0.49804 D23 -1.60086 -0.00167 -0.01125 -0.02402 -0.03525 -1.63612 D24 2.71259 -0.00124 -0.01245 -0.02684 -0.03928 2.67331 D25 -1.62228 -0.00039 -0.00882 -0.02007 -0.02890 -1.65119 D26 2.52354 -0.00082 -0.00636 -0.01934 -0.02569 2.49785 D27 0.55381 -0.00039 -0.00756 -0.02216 -0.02972 0.52408 D28 2.67388 0.00041 -0.00726 -0.02345 -0.03069 2.64319 D29 0.53652 -0.00003 -0.00479 -0.02273 -0.02748 0.50904 D30 -1.43321 0.00040 -0.00599 -0.02554 -0.03151 -1.46473 D31 1.94473 -0.00221 -0.00192 -0.01838 -0.02030 1.92443 D32 -2.34289 -0.00483 0.00012 -0.02193 -0.02181 -2.36471 D33 -0.22817 -0.00037 -0.00607 -0.01555 -0.02159 -0.24976 D34 1.05120 -0.00118 -0.02530 -0.08093 -0.10626 0.94494 D35 -2.11175 -0.00079 -0.03061 -0.09161 -0.12219 -2.23394 D36 3.12950 -0.00157 -0.02208 -0.08177 -0.10388 3.02563 D37 -0.03344 -0.00117 -0.02738 -0.09246 -0.11981 -0.15325 D38 -1.02053 -0.00251 -0.01931 -0.08450 -0.10384 -1.12437 D39 2.09971 -0.00212 -0.02462 -0.09519 -0.11977 1.97994 D40 0.55885 -0.00006 0.00347 -0.00060 0.00284 0.56168 D41 -1.48469 -0.00069 0.00145 0.00126 0.00270 -1.48199 D42 2.63683 -0.00076 0.00248 0.00274 0.00520 2.64204 D43 -1.60422 0.00068 -0.00118 0.00103 -0.00016 -1.60438 D44 2.63543 0.00005 -0.00320 0.00289 -0.00030 2.63513 D45 0.47377 -0.00002 -0.00217 0.00437 0.00220 0.47598 D46 2.63015 0.00222 -0.00340 0.00490 0.00149 2.63164 D47 0.58661 0.00158 -0.00542 0.00675 0.00135 0.58796 D48 -1.57505 0.00152 -0.00439 0.00824 0.00385 -1.57120 D49 -0.09645 0.00021 -0.00173 0.01140 0.00968 -0.08677 D50 3.08608 0.00117 -0.00990 -0.00133 -0.01106 3.07502 D51 3.06284 -0.00002 0.00265 0.02031 0.02276 3.08560 D52 -0.03781 0.00094 -0.00552 0.00757 0.00202 -0.03580 D53 -3.11023 -0.00075 0.00975 0.00154 0.01141 -3.09882 D54 0.02591 -0.00066 0.01102 0.01100 0.02217 0.04808 D55 0.01291 -0.00029 0.00514 -0.00764 -0.00246 0.01045 D56 -3.13414 -0.00020 0.00641 0.00182 0.00830 -3.12584 D57 0.04589 -0.00114 0.00344 -0.00402 -0.00059 0.04529 D58 -2.98383 -0.00097 0.01189 0.00459 0.01632 -2.96751 D59 -3.05301 -0.00012 -0.00491 -0.01719 -0.02212 -3.07513 D60 0.20046 0.00005 0.00354 -0.00858 -0.00521 0.19526 D61 3.01483 0.00015 -0.01611 -0.02747 -0.04338 2.97145 D62 -0.03624 0.00088 -0.00008 -0.00100 -0.00103 -0.03727 D63 -0.25712 0.00049 -0.02661 -0.03839 -0.06512 -0.32224 D64 2.97500 0.00122 -0.01059 -0.01191 -0.02277 2.95222 D65 0.69478 -0.00126 0.02554 -0.04355 -0.01801 0.67677 D66 -2.48526 0.00077 -0.00617 0.01734 0.01143 -2.47383 D67 -2.30012 -0.00136 0.03709 -0.03188 0.00532 -2.29479 D68 0.80303 0.00068 0.00538 0.02901 0.03476 0.83779 D69 -1.56444 -0.00011 0.00206 -0.03796 -0.03608 -1.60052 D70 0.45138 -0.00030 -0.00319 -0.03288 -0.03618 0.41520 D71 2.57080 -0.00012 -0.00157 -0.04246 -0.04388 2.52692 D72 1.69386 0.00007 0.01084 0.00951 0.02003 1.71388 D73 -2.57352 -0.00012 0.00559 0.01459 0.01993 -2.55359 D74 -0.45410 0.00006 0.00722 0.00501 0.01223 -0.44187 D75 -0.05374 0.00087 0.00496 0.02090 0.02576 -0.02799 D76 3.13828 0.00039 0.00924 0.00651 0.01556 -3.12935 D77 2.98963 0.00016 -0.01244 -0.00780 -0.02019 2.96944 D78 -0.10153 -0.00032 -0.00816 -0.02219 -0.03039 -0.13192 D79 0.01439 -0.00034 -0.00315 0.00536 0.00217 0.01655 D80 -3.12164 -0.00042 -0.00447 -0.00429 -0.00880 -3.13044 D81 -3.05136 0.00014 0.01038 0.02748 0.03793 -3.01343 D82 0.09581 0.00006 0.00906 0.01782 0.02696 0.12276 D83 3.13715 0.00019 0.00108 0.00798 0.00905 -3.13699 D84 0.06265 0.00039 0.00395 0.01579 0.01971 0.08235 D85 0.04031 -0.00039 0.00499 -0.00509 -0.00013 0.04018 D86 -3.03420 -0.00019 0.00786 0.00272 0.01053 -3.02366 D87 3.13537 -0.00007 0.00005 -0.00088 -0.00080 3.13457 D88 0.00058 -0.00015 0.00096 -0.00149 -0.00049 0.00009 D89 0.06524 0.00012 0.00307 0.00726 0.01031 0.07555 D90 -3.06954 0.00004 0.00398 0.00666 0.01061 -3.05893 D91 -3.10669 0.00001 0.00135 0.00160 0.00295 -3.10374 D92 -0.01821 -0.00013 -0.00165 -0.00497 -0.00662 -0.02482 D93 0.02833 0.00009 0.00048 0.00218 0.00266 0.03098 D94 3.11681 -0.00005 -0.00252 -0.00438 -0.00690 3.10990 D95 -0.02220 -0.00012 -0.00138 -0.00609 -0.00746 -0.02966 D96 3.12631 -0.00020 -0.00046 -0.00669 -0.00714 3.11917 D97 3.12128 -0.00003 -0.00520 -0.01378 -0.01906 3.10222 D98 -0.02692 0.00009 -0.00367 -0.00232 -0.00605 -0.03297 D99 -0.64339 -0.00066 0.00091 0.01282 0.01377 -0.62963 D100 1.40026 -0.00008 0.00193 0.01039 0.01233 1.41259 D101 -2.73209 -0.00020 0.00126 0.00848 0.00976 -2.72233 D102 -2.74803 -0.00067 0.00314 0.01269 0.01587 -2.73216 D103 -0.70437 -0.00009 0.00417 0.01025 0.01443 -0.68994 D104 1.44646 -0.00021 0.00350 0.00835 0.01186 1.45832 D105 1.38179 -0.00021 0.00198 0.01843 0.02043 1.40222 D106 -2.85774 0.00037 0.00301 0.01599 0.01899 -2.83875 D107 -0.70691 0.00025 0.00234 0.01409 0.01642 -0.69049 D108 -1.24895 0.00047 0.01268 0.02321 0.03582 -1.21313 D109 0.93013 -0.00001 0.01313 0.02046 0.03360 0.96373 D110 3.11595 -0.00052 0.01308 0.01368 0.02682 -3.14042 D111 1.75263 -0.00071 -0.01008 -0.02464 -0.03472 1.71791 D112 -0.58343 0.00002 -0.01065 -0.01789 -0.02854 -0.61197 D113 -2.55661 -0.00046 -0.01067 -0.02198 -0.03264 -2.58925 D114 0.86774 -0.00158 -0.03896 -0.14352 -0.18225 0.68549 D115 2.99600 -0.00154 -0.03777 -0.14957 -0.18682 2.80918 D116 -1.31180 -0.00187 -0.02256 -0.12852 -0.15112 -1.46293 D117 -2.36963 -0.00050 -0.05051 -0.08391 -0.13429 -2.50392 D118 -0.24137 -0.00046 -0.04933 -0.08995 -0.13885 -0.38023 D119 1.73401 -0.00079 -0.03411 -0.06891 -0.10316 1.63085 D120 -1.51618 -0.00133 -0.05668 -0.17368 -0.23027 -1.74645 D121 0.44206 -0.00067 -0.06796 -0.15349 -0.22109 0.22097 D122 2.60795 -0.00063 -0.06347 -0.17480 -0.23791 2.37004 D123 0.59824 -0.00088 -0.06565 -0.15764 -0.22385 0.37438 D124 2.55647 -0.00022 -0.07693 -0.13744 -0.21467 2.34180 D125 -1.56082 -0.00018 -0.07245 -0.15875 -0.23150 -1.79232 D126 2.58386 -0.00221 -0.04153 -0.15209 -0.19405 2.38981 D127 -1.74109 -0.00155 -0.05281 -0.13189 -0.18487 -1.92596 D128 0.42480 -0.00151 -0.04832 -0.15321 -0.20169 0.22311 D129 -2.39321 0.00057 -0.02507 -0.01653 -0.04118 -2.43439 D130 -0.42368 0.00043 -0.02652 -0.01363 -0.03999 -0.46366 D131 1.73537 0.00014 -0.02740 -0.02086 -0.04809 1.68728 D132 0.84248 -0.00040 -0.01455 -0.07368 -0.08793 0.75455 D133 2.81202 -0.00053 -0.01600 -0.07077 -0.08674 2.72528 D134 -1.31212 -0.00082 -0.01688 -0.07801 -0.09485 -1.40697 D135 -2.28844 0.00108 -0.02634 0.02359 -0.00256 -2.29100 D136 -0.24023 0.00047 -0.02804 0.01188 -0.01594 -0.25618 D137 1.86692 0.00080 -0.02741 0.01887 -0.00854 1.85838 D138 0.89128 -0.00070 0.00499 -0.03739 -0.03225 0.85904 D139 2.93949 -0.00130 0.00329 -0.04910 -0.04563 2.89386 D140 -1.23654 -0.00097 0.00391 -0.04211 -0.03823 -1.27476 D141 3.04415 0.00020 0.00182 0.00445 0.00627 3.05042 D142 -1.30908 0.00044 0.00096 0.00600 0.00696 -1.30212 D143 1.13392 -0.00013 0.00245 0.00453 0.00698 1.14090 D144 -3.04185 -0.00025 -0.01898 -0.03537 -0.05435 -3.09620 D145 -0.96021 -0.00017 -0.01901 -0.03373 -0.05275 -1.01295 D146 1.16037 -0.00017 -0.01901 -0.03466 -0.05367 1.10670 D147 -0.91740 0.00024 0.02061 0.04039 0.06100 -0.85639 D148 1.20268 0.00022 0.02061 0.04036 0.06096 1.26364 D149 -3.01016 0.00033 0.01972 0.04131 0.06103 -2.94913 Item Value Threshold Converged? Maximum Force 0.008529 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.818330 0.001800 NO RMS Displacement 0.126730 0.001200 NO Predicted change in Energy=-3.827781D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:18:10 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.378918 14.339939 -0.264978 2 8 0 21.605119 13.941467 0.475931 3 8 0 18.999834 13.795511 0.186968 4 8 0 20.092692 15.954143 -0.315212 5 6 0 20.891963 16.842730 -1.124372 6 1 0 20.754381 16.557041 -2.171400 7 1 0 21.952504 16.748891 -0.866238 8 6 0 20.452814 18.285590 -0.921708 9 1 0 20.894991 18.890725 -1.718725 10 8 0 18.998858 18.402197 -1.063224 11 6 0 18.434379 18.837412 0.131995 12 1 0 18.049386 19.858349 0.054534 13 7 0 17.215463 17.999515 0.399840 14 6 0 17.214196 16.647011 0.438968 15 1 0 18.096831 16.062221 0.197919 16 7 0 16.018949 16.161704 0.775945 17 6 0 15.180554 17.270798 0.907707 18 6 0 13.772178 17.399396 1.070669 19 8 0 12.898376 16.520886 1.112598 20 7 0 13.392509 18.757593 1.142895 21 1 0 12.395255 18.899413 1.263671 22 6 0 14.240585 19.835988 0.976196 23 7 0 13.707637 21.075487 1.069881 24 1 0 14.325536 21.859192 0.913879 25 1 0 12.729194 21.249966 1.232810 26 7 0 15.524554 19.701889 0.726017 27 6 0 15.942353 18.423812 0.683289 28 6 0 20.775055 18.938077 0.445346 29 1 0 21.671885 18.500942 0.896430 30 6 0 19.492002 18.684033 1.235794 31 1 0 19.481954 17.666105 1.637882 32 1 0 19.365657 19.408753 2.042502 33 8 0 20.894665 20.335676 0.320152 34 78 0 15.789221 14.179066 1.210729 35 7 0 17.615546 14.271072 2.163236 36 7 0 13.909035 14.112759 0.244390 37 7 0 15.697026 12.112253 1.625000 38 1 0 15.454201 11.582389 0.785742 39 1 0 16.614164 11.763267 1.911681 40 1 0 15.031508 11.863729 2.359652 41 1 0 13.231236 13.550736 0.761999 42 1 0 13.507834 15.062720 0.280076 43 1 0 13.943116 13.772085 -0.717695 44 1 0 17.744070 15.138565 2.684494 45 1 0 17.797041 13.514901 2.826229 46 1 0 18.355417 14.131755 1.302452 47 15 0 22.281933 20.829934 -0.544885 48 8 0 21.867390 21.118812 -1.957172 49 8 0 23.374530 19.855212 -0.206447 50 8 0 22.440420 22.237225 0.326879 51 6 0 23.603714 22.989630 0.022181 52 1 0 23.616909 23.859587 0.688781 53 1 0 24.514122 22.397493 0.185750 54 1 0 23.594101 23.340359 -1.019679 55 8 0 20.486118 14.038195 -1.871434 56 6 0 21.230960 12.894351 -2.291672 57 1 0 22.211067 12.864824 -1.806525 58 1 0 20.689625 11.966259 -2.063278 59 1 0 21.352368 12.976884 -3.375189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1214990 0.0553983 0.0402617 Leave Link 202 at Mon Dec 8 19:18:10 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4611.1619507208 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:18:10 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= 19306 NPrTT= 120500 LenC2= 14827 LenP2D= 49082. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.23D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 565 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:18:11 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:18:11 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.142420 0.111981 -0.194767 Rot= 0.999996 -0.001546 0.001116 0.001859 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31929085140 Leave Link 401 at Mon Dec 8 19:18:12 2025, MaxMem= 4026531840 cpu: 34.2 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.40567896249 DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.40567896249 IErMin= 1 ErrMin= 4.09D-03 ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.775 Goal= None Shift= 0.000 GapD= 1.775 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.38D-04 MaxDP=2.11D-02 OVMax= 3.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.38D-04 CP: 9.99D-01 E= -2465.45777639973 Delta-E= -0.052097437246 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.45777639973 IErMin= 2 ErrMin= 5.16D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-04 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: -0.470D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.69D-05 MaxDP=8.97D-03 DE=-5.21D-02 OVMax= 8.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.94D-05 CP: 9.99D-01 1.07D+00 E= -2465.45776542685 Delta-E= 0.000010972878 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.45777639973 IErMin= 2 ErrMin= 5.16D-04 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-04 BMatP= 5.24D-04 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.393D-01 0.623D+00 0.417D+00 Coeff-En: 0.000D+00 0.505D+00 0.495D+00 Coeff: -0.874D-02 0.531D+00 0.478D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=8.01D-03 DE= 1.10D-05 OVMax= 7.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.19D-05 CP: 9.99D-01 1.08D+00 3.93D-01 E= -2465.45841405357 Delta-E= -0.000648626719 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.45841405357 IErMin= 2 ErrMin= 5.16D-04 ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 5.24D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: -0.134D-01 0.170D+00 0.298D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.133D-01 0.169D+00 0.297D+00 0.547D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=2.08D-03 DE=-6.49D-04 OVMax= 2.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 9.99D-01 1.08D+00 5.48D-01 6.43D-01 E= -2465.45852105745 Delta-E= -0.000107003879 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.45852105745 IErMin= 5 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-06 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.324D-01 0.137D+00 0.338D+00 0.496D+00 Coeff: -0.366D-02 0.324D-01 0.137D+00 0.338D+00 0.496D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=4.57D-04 DE=-1.07D-04 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 9.99D-01 1.09D+00 5.48D-01 7.12D-01 5.77D-01 E= -2465.45852795291 Delta-E= -0.000006895456 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.45852795291 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-07 BMatP= 8.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03-0.410D-02 0.395D-01 0.122D+00 0.294D+00 0.549D+00 Coeff: -0.364D-03-0.410D-02 0.395D-01 0.122D+00 0.294D+00 0.549D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=1.66D-04 DE=-6.90D-06 OVMax= 4.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 9.99D-01 1.09D+00 5.52D-01 7.18D-01 6.51D-01 CP: 5.88D-01 E= -2465.45852868862 Delta-E= -0.000000735707 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.45852868862 IErMin= 7 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 8.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.646D-02 0.105D-01 0.419D-01 0.138D+00 0.359D+00 Coeff-Com: 0.457D+00 Coeff: 0.159D-03-0.646D-02 0.105D-01 0.419D-01 0.138D+00 0.359D+00 Coeff: 0.457D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=5.27D-05 DE=-7.36D-07 OVMax= 1.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 9.99D-01 1.09D+00 5.53D-01 7.19D-01 6.49D-01 CP: 6.55D-01 5.68D-01 E= -2465.45852882259 Delta-E= -0.000000133974 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.45852882259 IErMin= 8 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.331D-02 0.248D-02 0.129D-01 0.510D-01 0.152D+00 Coeff-Com: 0.253D+00 0.531D+00 Coeff: 0.121D-03-0.331D-02 0.248D-02 0.129D-01 0.510D-01 0.152D+00 Coeff: 0.253D+00 0.531D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=1.45D-05 DE=-1.34D-07 OVMax= 2.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 9.99D-01 1.09D+00 5.53D-01 7.20D-01 6.55D-01 CP: 6.63D-01 6.24D-01 7.18D-01 E= -2465.45852883012 Delta-E= -0.000000007532 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.45852883012 IErMin= 9 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 8.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-04-0.879D-03-0.179D-03 0.101D-02 0.756D-02 0.316D-01 Coeff-Com: 0.696D-01 0.275D+00 0.616D+00 Coeff: 0.439D-04-0.879D-03-0.179D-03 0.101D-02 0.756D-02 0.316D-01 Coeff: 0.696D-01 0.275D+00 0.616D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=5.53D-06 DE=-7.53D-09 OVMax= 6.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 9.99D-01 1.09D+00 5.53D-01 7.20D-01 6.56D-01 CP: 6.67D-01 6.27D-01 8.05D-01 9.15D-01 E= -2465.45852883075 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.45852883075 IErMin=10 ErrMin= 6.17D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-05 0.920D-04-0.533D-03-0.168D-02-0.488D-02-0.902D-02 Coeff-Com: -0.608D-02 0.624D-01 0.352D+00 0.607D+00 Coeff: 0.352D-05 0.920D-04-0.533D-03-0.168D-02-0.488D-02-0.902D-02 Coeff: -0.608D-02 0.624D-01 0.352D+00 0.607D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=2.36D-06 DE=-6.28D-10 OVMax= 3.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 9.99D-01 1.09D+00 5.53D-01 7.20D-01 6.55D-01 CP: 6.68D-01 6.37D-01 8.31D-01 1.01D+00 7.66D-01 E= -2465.45852883085 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.45852883085 IErMin=11 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-05 0.148D-03-0.276D-03-0.103D-02-0.355D-02-0.842D-02 Coeff-Com: -0.111D-01 0.352D-02 0.124D+00 0.338D+00 0.558D+00 Coeff: -0.271D-05 0.148D-03-0.276D-03-0.103D-02-0.355D-02-0.842D-02 Coeff: -0.111D-01 0.352D-02 0.124D+00 0.338D+00 0.558D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=9.98D-07 DE=-9.73D-11 OVMax= 1.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.67D-09 CP: 9.99D-01 1.09D+00 5.53D-01 7.20D-01 6.55D-01 CP: 6.69D-01 6.38D-01 8.40D-01 1.03D+00 8.52D-01 CP: 7.99D-01 E= -2465.45852883091 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.45852883091 IErMin=12 ErrMin= 8.15D-08 ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-05 0.725D-04-0.739D-04-0.324D-03-0.128D-02-0.340D-02 Coeff-Com: -0.546D-02-0.835D-02 0.144D-01 0.102D+00 0.345D+00 0.558D+00 Coeff: -0.214D-05 0.725D-04-0.739D-04-0.324D-03-0.128D-02-0.340D-02 Coeff: -0.546D-02-0.835D-02 0.144D-01 0.102D+00 0.345D+00 0.558D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=4.20D-07 DE=-6.46D-11 OVMax= 5.77D-07 SCF Done: E(RB3LYP) = -2465.45852883 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373917560595D+03 PE=-1.499275157123D+04 EE= 5.542213531085D+03 Leave Link 502 at Mon Dec 8 19:18:44 2025, MaxMem= 4026531840 cpu: 756.0 elap: 31.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:18:44 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= 19306 NPrTT= 120500 LenC2= 14827 LenP2D= 49082. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:18:44 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:18:44 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:18:53 2025, MaxMem= 4026531840 cpu: 204.6 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.34228227D+01-6.49198326D+00 3.53708834D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000816681 0.001274219 -0.005083781 2 8 -0.000181468 -0.000207801 0.001262208 3 8 -0.001398644 -0.002349290 -0.002075105 4 8 0.000494179 0.000480969 0.002575897 5 6 -0.001875979 -0.001280155 -0.001954923 6 1 0.000345381 -0.000165829 0.000015107 7 1 -0.000036017 0.000552316 0.000089917 8 6 0.000148497 0.001061338 -0.000391000 9 1 -0.000045016 0.000471420 0.000199794 10 8 0.001022163 -0.001818092 -0.000579388 11 6 -0.001121417 0.000628161 0.000584791 12 1 0.000534539 0.000306367 -0.000314712 13 7 0.001550005 -0.000030507 -0.000401051 14 6 0.000930377 -0.000030563 -0.000008881 15 1 0.000545888 0.000598406 0.000068557 16 7 0.000760786 0.001632591 -0.003946551 17 6 -0.000205578 0.000175326 0.000860279 18 6 0.002028330 0.001974509 -0.000409678 19 8 -0.001535012 -0.000200850 0.000828728 20 7 0.000024970 -0.000963832 0.000374240 21 1 0.000024997 -0.000077196 -0.000268043 22 6 0.000243403 -0.000021914 -0.000568113 23 7 0.000030749 0.000133887 0.000383260 24 1 -0.000080317 -0.000079279 -0.000033015 25 1 0.000025391 -0.000010047 -0.000137182 26 7 -0.000057753 0.000123722 0.000147910 27 6 -0.000193602 -0.000564336 0.000747073 28 6 -0.000937150 0.000648466 -0.000358192 29 1 -0.000178756 -0.000094168 0.000305387 30 6 -0.000932307 0.000867713 0.000025114 31 1 -0.000009747 -0.000271239 -0.000218076 32 1 -0.000054059 -0.000124759 0.000325464 33 8 0.001933242 -0.000092236 -0.000620343 34 78 -0.003243793 -0.000315440 0.004338340 35 7 -0.007550462 -0.002884517 0.005929531 36 7 0.001042546 -0.004219735 0.000633566 37 7 0.001096412 -0.000547340 -0.001461050 38 1 -0.000409699 -0.000335377 -0.000001041 39 1 0.000278196 0.000023021 0.000148347 40 1 0.000339295 0.000364495 0.000125730 41 1 0.000763691 -0.002293523 -0.001625086 42 1 -0.001850676 0.004172975 0.000776373 43 1 0.000115092 0.001447630 -0.000333527 44 1 0.000629164 0.000594064 -0.001376795 45 1 -0.001632760 0.001115223 0.001345147 46 1 0.008600418 0.000713086 -0.002269364 47 15 -0.001888500 0.001461306 0.003691881 48 8 0.000046283 0.000194488 -0.001464319 49 8 0.000699888 -0.000353679 -0.000148628 50 8 0.000033088 -0.001921126 -0.001073542 51 6 0.000315755 0.000607617 -0.000222245 52 1 -0.000021337 -0.000034910 -0.000047332 53 1 -0.000087123 0.000042463 0.000083732 54 1 -0.000101279 -0.000062802 0.000135093 55 8 -0.000340650 -0.000850114 0.001760410 56 6 0.000624571 0.000094557 -0.000490218 57 1 -0.000059155 0.000029931 0.000004795 58 1 -0.000103379 0.000305936 -0.000013733 59 1 0.000087657 0.000104451 0.000128242 ------------------------------------------------------------------- Cartesian Forces: Max 0.008600418 RMS 0.001536793 Leave Link 716 at Mon Dec 8 19:18:53 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 0.012105695 RMS 0.002219399 Search for a local minimum. Step number 17 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22194D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.74D-03 DEPred=-3.83D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-01 DXNew= 3.5676D-01 2.6490D+00 Trust test= 7.17D-01 RLast= 8.83D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00230 0.00232 0.00291 0.00421 Eigenvalues --- 0.00544 0.00604 0.00659 0.00693 0.00820 Eigenvalues --- 0.00945 0.01101 0.01154 0.01289 0.01408 Eigenvalues --- 0.01562 0.01675 0.01837 0.01891 0.02079 Eigenvalues --- 0.02159 0.02239 0.02347 0.02415 0.02706 Eigenvalues --- 0.02766 0.02784 0.03005 0.03155 0.03184 Eigenvalues --- 0.03383 0.03577 0.03708 0.03853 0.03950 Eigenvalues --- 0.03984 0.04031 0.04191 0.04435 0.04642 Eigenvalues --- 0.04776 0.05092 0.05377 0.05625 0.05813 Eigenvalues --- 0.06040 0.06293 0.06440 0.06750 0.07397 Eigenvalues --- 0.07967 0.08376 0.09319 0.09767 0.09824 Eigenvalues --- 0.10205 0.10281 0.10994 0.11393 0.11672 Eigenvalues --- 0.12118 0.13647 0.14115 0.14305 0.14712 Eigenvalues --- 0.15194 0.15521 0.15588 0.15802 0.15961 Eigenvalues --- 0.15973 0.15988 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16021 0.16073 0.16127 0.16334 Eigenvalues --- 0.16356 0.16663 0.17318 0.17471 0.17741 Eigenvalues --- 0.18281 0.18429 0.19616 0.20282 0.20616 Eigenvalues --- 0.21801 0.23309 0.23525 0.23961 0.24459 Eigenvalues --- 0.24681 0.24808 0.24882 0.24946 0.24986 Eigenvalues --- 0.24999 0.25017 0.25025 0.25117 0.25971 Eigenvalues --- 0.27321 0.28403 0.28553 0.30944 0.31216 Eigenvalues --- 0.33184 0.33549 0.34177 0.34179 0.34197 Eigenvalues --- 0.34280 0.34312 0.34345 0.34363 0.34398 Eigenvalues --- 0.34586 0.34589 0.34661 0.34724 0.34871 Eigenvalues --- 0.35051 0.35167 0.36006 0.36239 0.37442 Eigenvalues --- 0.37846 0.39377 0.40887 0.42092 0.42949 Eigenvalues --- 0.43073 0.43224 0.43310 0.43471 0.43519 Eigenvalues --- 0.43647 0.43735 0.43785 0.43972 0.44297 Eigenvalues --- 0.44445 0.45249 0.45768 0.49036 0.49511 Eigenvalues --- 0.50509 0.50952 0.52919 0.54227 0.57863 Eigenvalues --- 0.58835 0.61639 0.62879 0.65469 0.66288 Eigenvalues --- 0.67514 0.69937 0.92822 1.19011 2.11147 Eigenvalues --- 9.24950 RFO step: Lambda=-4.18518613D-03 EMin= 1.01841685D-03 Quartic linear search produced a step of 0.09481. Iteration 1 RMS(Cart)= 0.14533726 RMS(Int)= 0.00427771 Iteration 2 RMS(Cart)= 0.00781947 RMS(Int)= 0.00029029 Iteration 3 RMS(Cart)= 0.00003133 RMS(Int)= 0.00028978 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028978 ITry= 1 IFail=0 DXMaxC= 7.49D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81010 0.00053 -0.00019 0.00163 0.00143 2.81154 R2 2.92909 0.00146 0.00035 0.00482 0.00517 2.93426 R3 3.09944 0.00134 0.00021 0.00301 0.00322 3.10266 R4 3.09549 -0.00129 -0.00069 -0.01005 -0.01074 3.08474 R5 2.72747 -0.00036 0.00014 0.00298 0.00312 2.73059 R6 2.06734 -0.00001 -0.00007 -0.00040 -0.00047 2.06687 R7 2.07025 -0.00006 -0.00004 -0.00073 -0.00077 2.06948 R8 2.87572 0.00194 0.00006 0.00767 0.00773 2.88345 R9 2.06745 0.00010 0.00004 0.00056 0.00060 2.06806 R10 2.76934 -0.00127 0.00026 -0.00432 -0.00406 2.76529 R11 2.92659 0.00244 0.00016 0.00377 0.00393 2.93051 R12 2.62978 0.00279 0.00012 0.00418 0.00431 2.63408 R13 2.06710 0.00012 0.00013 0.00159 0.00172 2.06881 R14 2.84061 -0.00143 0.00023 -0.00300 -0.00277 2.83784 R15 2.90334 -0.00162 0.00013 -0.00287 -0.00276 2.90058 R16 2.55693 -0.00038 0.00031 0.00359 0.00384 2.56077 R17 2.59188 -0.00038 -0.00016 0.00065 0.00051 2.59239 R18 2.05201 0.00011 0.00031 0.00140 0.00171 2.05372 R19 2.51957 0.00224 0.00025 0.00419 0.00439 2.52396 R20 2.63910 0.00055 -0.00035 -0.00832 -0.00865 2.63045 R21 3.86016 0.00364 -0.00070 0.03385 0.03313 3.89329 R22 2.69020 -0.00009 0.00030 -0.00178 -0.00146 2.68874 R23 2.64571 -0.00043 0.00008 -0.00311 -0.00293 2.64278 R24 2.34286 0.00125 -0.00016 0.00123 0.00107 2.34392 R25 2.66851 -0.00101 0.00008 -0.00115 -0.00107 2.66744 R26 1.91713 -0.00007 0.00002 0.00005 0.00007 1.91721 R27 2.61162 -0.00029 0.00002 -0.00018 -0.00018 2.61144 R28 2.55579 0.00007 0.00005 0.00040 0.00045 2.55624 R29 2.48494 -0.00062 0.00001 0.00110 0.00107 2.48601 R30 1.90884 -0.00011 0.00001 -0.00035 -0.00034 1.90850 R31 1.90323 -0.00005 0.00002 0.00008 0.00011 1.90333 R32 2.54227 0.00007 0.00008 -0.00031 -0.00023 2.54204 R33 2.06911 0.00002 0.00001 -0.00038 -0.00037 2.06875 R34 2.88799 -0.00076 0.00004 0.00026 0.00029 2.88828 R35 2.66127 -0.00011 -0.00003 0.00078 0.00075 2.66202 R36 2.06833 0.00017 -0.00000 -0.00085 -0.00085 2.06748 R37 2.06314 0.00016 0.00002 0.00087 0.00089 2.06403 R38 3.22756 -0.00131 0.00007 -0.01222 -0.01215 3.21540 R39 3.89632 0.00170 -0.00109 0.00057 -0.00052 3.89580 R40 3.99681 0.00021 0.00011 -0.00154 -0.00143 3.99538 R41 3.98720 0.00019 -0.00072 -0.00374 -0.00444 3.98276 R42 1.92786 -0.00012 0.00001 0.00057 0.00058 1.92845 R43 1.93112 -0.00024 -0.00010 -0.00170 -0.00180 1.92933 R44 2.16105 0.00719 0.00320 0.01340 0.01660 2.17764 R45 1.93011 -0.00007 0.00001 0.00006 0.00007 1.93019 R46 1.94987 0.00459 0.00006 0.01336 0.01341 1.96328 R47 1.92977 -0.00017 -0.00001 -0.00020 -0.00022 1.92955 R48 1.93092 0.00027 -0.00007 0.00046 0.00039 1.93131 R49 1.93189 0.00028 0.00002 0.00127 0.00128 1.93317 R50 1.93121 -0.00022 -0.00002 0.00007 0.00005 1.93127 R51 2.83450 0.00140 -0.00007 0.00472 0.00465 2.83915 R52 2.83987 0.00070 -0.00010 0.00303 0.00293 2.84280 R53 3.14261 -0.00174 -0.00046 -0.01442 -0.01487 3.12774 R54 2.68062 0.00039 0.00000 0.00295 0.00295 2.68357 R55 2.07126 -0.00006 -0.00005 -0.00134 -0.00139 2.06986 R56 2.07545 -0.00008 0.00000 -0.00100 -0.00100 2.07445 R57 2.07747 -0.00015 -0.00003 -0.00146 -0.00149 2.07598 R58 2.69892 -0.00003 0.00032 0.00333 0.00365 2.70257 R59 2.06737 -0.00005 -0.00005 -0.00066 -0.00072 2.06665 R60 2.07574 -0.00021 -0.00002 -0.00124 -0.00125 2.07449 R61 2.06626 -0.00011 -0.00002 -0.00073 -0.00075 2.06551 A1 2.08778 0.00012 -0.00045 -0.01334 -0.01380 2.07398 A2 2.00742 -0.00066 0.00029 -0.00441 -0.00415 2.00327 A3 1.96633 0.00004 0.00035 0.00304 0.00338 1.96971 A4 1.77149 0.00348 -0.00003 0.00371 0.00364 1.77512 A5 1.85404 -0.00240 -0.00063 0.00742 0.00676 1.86081 A6 1.73420 -0.00059 0.00059 0.00765 0.00822 1.74242 A7 2.12521 -0.01182 -0.00090 -0.00353 -0.00443 2.12078 A8 1.88193 -0.00619 -0.00087 -0.00255 -0.00349 1.87844 A9 1.92971 -0.00120 -0.00013 -0.00660 -0.00670 1.92301 A10 1.92758 0.01211 0.00153 0.01102 0.01253 1.94011 A11 1.90169 0.00113 0.00027 0.00296 0.00323 1.90492 A12 1.91641 -0.00340 -0.00028 0.00572 0.00542 1.92183 A13 1.90625 -0.00262 -0.00053 -0.01037 -0.01087 1.89538 A14 1.88681 -0.00438 -0.00068 0.00812 0.00746 1.89427 A15 1.92719 -0.00368 0.00057 -0.01072 -0.01018 1.91701 A16 2.04540 0.00994 -0.00007 -0.00579 -0.00590 2.03950 A17 1.86150 0.00302 0.00009 0.00474 0.00485 1.86635 A18 1.90279 -0.00293 0.00008 0.00508 0.00517 1.90796 A19 1.83191 -0.00227 0.00006 -0.00071 -0.00075 1.83116 A20 1.92238 0.00097 0.00035 0.00355 0.00388 1.92626 A21 1.95394 -0.00423 0.00033 0.00270 0.00305 1.95699 A22 1.88350 0.00631 -0.00006 -0.00825 -0.00831 1.87519 A23 1.88241 0.00099 -0.00023 0.00174 0.00147 1.88388 A24 1.82087 0.00099 -0.00024 0.00927 0.00904 1.82991 A25 1.96745 0.00330 0.00005 -0.00325 -0.00320 1.96425 A26 1.95470 -0.00741 0.00016 -0.00246 -0.00231 1.95239 A27 2.16892 0.00148 -0.00048 0.00029 -0.00018 2.16874 A28 2.23581 -0.00177 0.00048 -0.00136 -0.00087 2.23494 A29 1.87798 0.00026 -0.00003 0.00141 0.00130 1.87929 A30 2.13074 -0.00043 -0.00021 -0.00031 -0.00062 2.13012 A31 1.95194 -0.00069 -0.00020 -0.00507 -0.00553 1.94641 A32 2.20031 0.00114 0.00047 0.00477 0.00516 2.20547 A33 1.84725 0.00004 0.00013 0.00319 0.00333 1.85059 A34 2.10354 0.00263 -0.00103 0.01635 0.01527 2.11880 A35 2.32295 -0.00274 0.00068 -0.01929 -0.01845 2.30450 A36 2.31374 0.00144 -0.00033 -0.00846 -0.00889 2.30484 A37 1.88837 -0.00056 0.00001 0.00285 0.00266 1.89102 A38 2.07403 -0.00070 -0.00004 0.00270 0.00250 2.07653 A39 2.26156 0.00096 0.00028 0.00147 0.00166 2.26322 A40 1.93770 0.00047 -0.00006 -0.00087 -0.00094 1.93676 A41 2.08325 -0.00141 -0.00018 0.00008 -0.00019 2.08306 A42 1.98760 -0.00017 0.00036 0.00295 0.00329 1.99089 A43 2.18873 0.00019 -0.00020 -0.00212 -0.00232 2.18641 A44 2.10424 -0.00001 -0.00022 -0.00145 -0.00169 2.10254 A45 2.05439 0.00007 -0.00018 -0.00096 -0.00113 2.05326 A46 2.14428 -0.00027 0.00018 0.00162 0.00176 2.14604 A47 2.08450 0.00019 0.00000 -0.00063 -0.00061 2.08389 A48 2.04801 0.00001 0.00000 0.00027 0.00027 2.04827 A49 2.15652 -0.00001 -0.00000 0.00086 0.00085 2.15737 A50 2.07699 -0.00001 -0.00005 -0.00153 -0.00158 2.07541 A51 1.98905 0.00003 0.00002 -0.00083 -0.00081 1.98824 A52 1.85816 0.00091 0.00009 -0.00093 -0.00088 1.85728 A53 2.20028 -0.00126 0.00010 0.00285 0.00284 2.20312 A54 2.22474 0.00035 -0.00019 -0.00200 -0.00217 2.22257 A55 1.94538 -0.00028 -0.00031 -0.00003 -0.00032 1.94506 A56 1.78425 0.00314 0.00063 0.00502 0.00561 1.78986 A57 1.93619 -0.00113 0.00035 0.00637 0.00667 1.94287 A58 1.99129 -0.00015 -0.00044 -0.01009 -0.01053 1.98076 A59 1.94257 0.00048 -0.00008 -0.00405 -0.00414 1.93843 A60 1.85694 -0.00201 -0.00006 0.00391 0.00380 1.86074 A61 1.76170 -0.00113 0.00022 0.00350 0.00363 1.76533 A62 1.92886 -0.00060 -0.00022 -0.00534 -0.00556 1.92330 A63 1.96592 0.00121 0.00022 0.00775 0.00792 1.97384 A64 1.93084 0.00075 -0.00001 -0.01209 -0.01209 1.91875 A65 1.94872 -0.00007 -0.00000 0.00857 0.00851 1.95723 A66 1.92287 -0.00020 -0.00018 -0.00236 -0.00250 1.92037 A67 1.98363 0.00142 -0.00081 0.00281 0.00200 1.98563 A68 1.52618 0.00152 -0.00070 0.01943 0.02028 1.54647 A69 1.60396 0.00051 -0.00027 -0.01535 -0.01558 1.58838 A70 1.56251 -0.00168 -0.00035 -0.01043 -0.00949 1.55301 A71 1.59095 -0.00021 0.00102 0.00836 0.00866 1.59961 A72 1.96663 -0.00119 -0.00112 -0.01210 -0.01341 1.95322 A73 2.00867 -0.00174 0.00108 -0.00580 -0.00478 2.00389 A74 1.79252 0.00782 -0.00293 0.00731 0.00438 1.79690 A75 1.84975 0.00104 -0.00028 -0.00455 -0.00506 1.84468 A76 1.98961 -0.00403 -0.00026 -0.00381 -0.00420 1.98541 A77 1.85802 -0.00223 0.00390 0.02089 0.02494 1.88296 A78 1.95588 0.00047 0.00054 0.00317 0.00368 1.95956 A79 1.87653 -0.00031 -0.00201 -0.01817 -0.02014 1.85638 A80 1.99461 -0.00017 0.00033 0.00285 0.00315 1.99776 A81 1.80395 0.00067 0.00082 0.01890 0.01976 1.82371 A82 1.89233 -0.00028 -0.00003 -0.00644 -0.00654 1.88579 A83 1.93125 -0.00030 0.00041 0.00134 0.00178 1.93303 A84 1.93593 0.00043 -0.00040 -0.00201 -0.00261 1.93332 A85 1.92864 -0.00006 -0.00123 -0.00670 -0.00782 1.92081 A86 1.99086 -0.00048 0.00105 0.00625 0.00743 1.99829 A87 1.84056 0.00018 -0.00020 -0.00015 -0.00071 1.83985 A88 1.88555 -0.00003 0.00008 0.00073 0.00082 1.88636 A89 1.87509 0.00000 0.00066 0.00163 0.00253 1.87762 A90 1.88402 0.00026 0.00001 0.00479 0.00479 1.88881 A91 1.86374 0.00047 -0.00015 0.00479 0.00462 1.86837 A92 1.62762 0.00010 0.00004 0.00369 0.00371 1.63133 A93 2.13873 -0.00047 -0.00038 -0.01503 -0.01541 2.12333 A94 1.93578 -0.00021 0.00017 0.00184 0.00199 1.93777 A95 1.94071 0.00007 0.00038 0.00533 0.00569 1.94640 A96 1.99809 0.00081 -0.00021 0.00742 0.00721 2.00530 A97 1.87573 -0.00001 -0.00017 -0.00366 -0.00383 1.87190 A98 1.94102 -0.00001 -0.00011 -0.00331 -0.00342 1.93760 A99 1.94509 -0.00013 -0.00009 -0.00454 -0.00464 1.94045 A100 1.90432 0.00000 0.00026 0.00553 0.00578 1.91010 A101 1.89997 0.00002 0.00008 0.00282 0.00288 1.90285 A102 1.89695 0.00012 0.00004 0.00344 0.00347 1.90041 A103 2.06034 0.00088 0.00055 0.01040 0.01095 2.07130 A104 1.93731 0.00001 -0.00012 -0.00314 -0.00327 1.93404 A105 1.93745 -0.00032 -0.00019 -0.00348 -0.00368 1.93377 A106 1.86401 -0.00001 -0.00004 -0.00147 -0.00151 1.86250 A107 1.90340 0.00017 0.00017 0.00315 0.00331 1.90671 A108 1.91985 0.00000 0.00007 0.00064 0.00071 1.92056 A109 1.90132 0.00016 0.00011 0.00436 0.00447 1.90579 A110 3.19491 0.00030 0.00074 -0.00699 -0.00692 3.18799 A111 3.15346 -0.00189 0.00066 -0.00207 -0.00083 3.15263 A112 3.09425 -0.00208 0.00443 -0.11810 -0.11430 2.97994 A113 3.13315 -0.00259 0.00281 -0.01990 -0.01721 3.11593 D1 1.26089 0.00279 0.00677 0.05287 0.05963 1.32052 D2 -2.74189 0.00525 0.00636 0.03564 0.04199 -2.69990 D3 -0.84262 0.00342 0.00585 0.04640 0.05227 -0.79035 D4 0.58444 -0.00069 -0.00370 -0.02456 -0.02827 0.55616 D5 -1.73328 0.00114 -0.00284 -0.01532 -0.01813 -1.75141 D6 2.71773 -0.00179 -0.00286 -0.02378 -0.02665 2.69108 D7 1.10030 -0.00154 -0.00419 -0.01847 -0.02265 1.07765 D8 -0.97702 0.00154 -0.00391 -0.01671 -0.02063 -0.99766 D9 -3.08891 -0.00240 -0.00416 -0.00662 -0.01079 -3.09969 D10 -2.89747 0.00440 0.00356 -0.01203 -0.00850 -2.90597 D11 -0.86716 0.00348 0.00358 -0.00754 -0.00401 -0.87118 D12 1.22835 0.00469 0.00407 -0.02138 -0.01732 1.21103 D13 -0.82435 0.00211 0.00325 -0.00483 -0.00154 -0.82590 D14 1.20595 0.00119 0.00328 -0.00034 0.00294 1.20889 D15 -2.98172 0.00240 0.00377 -0.01417 -0.01036 -2.99209 D16 1.25993 -0.00016 0.00309 -0.00409 -0.00099 1.25894 D17 -2.99295 -0.00108 0.00312 0.00040 0.00349 -2.98946 D18 -0.89744 0.00013 0.00360 -0.01344 -0.00981 -0.90725 D19 2.05274 0.01035 0.00326 -0.01157 -0.00830 2.04445 D20 -2.18444 0.00491 0.00280 -0.00485 -0.00205 -2.18649 D21 -0.16683 0.00189 0.00296 0.00266 0.00561 -0.16122 D22 0.49804 -0.00049 -0.00365 -0.00293 -0.00658 0.49146 D23 -1.63612 -0.00206 -0.00334 0.00605 0.00271 -1.63340 D24 2.67331 -0.00091 -0.00372 -0.00351 -0.00724 2.66606 D25 -1.65119 0.00045 -0.00274 -0.01383 -0.01657 -1.66775 D26 2.49785 -0.00111 -0.00244 -0.00485 -0.00727 2.49057 D27 0.52408 0.00004 -0.00282 -0.01441 -0.01723 0.50685 D28 2.64319 -0.00059 -0.00291 -0.02118 -0.02409 2.61910 D29 0.50904 -0.00216 -0.00261 -0.01220 -0.01480 0.49424 D30 -1.46473 -0.00101 -0.00299 -0.02176 -0.02475 -1.48948 D31 1.92443 0.00177 -0.00192 0.00714 0.00523 1.92966 D32 -2.36471 0.00440 -0.00207 0.01491 0.01284 -2.35187 D33 -0.24976 -0.00029 -0.00205 0.00823 0.00619 -0.24357 D34 0.94494 0.00609 -0.01007 -0.06030 -0.07044 0.87450 D35 -2.23394 0.00462 -0.01158 -0.04673 -0.05824 -2.29217 D36 3.02563 0.00471 -0.00985 -0.05634 -0.06626 2.95937 D37 -0.15325 0.00324 -0.01136 -0.04276 -0.05406 -0.20731 D38 -1.12437 0.00523 -0.00984 -0.05574 -0.06566 -1.19002 D39 1.97994 0.00376 -0.01135 -0.04217 -0.05345 1.92649 D40 0.56168 -0.00170 0.00027 -0.01595 -0.01569 0.54600 D41 -1.48199 -0.00172 0.00026 -0.00176 -0.00150 -1.48349 D42 2.64204 -0.00189 0.00049 -0.00031 0.00021 2.64224 D43 -1.60438 0.00076 -0.00002 -0.01847 -0.01849 -1.62286 D44 2.63513 0.00075 -0.00003 -0.00427 -0.00430 2.63083 D45 0.47598 0.00057 0.00021 -0.00283 -0.00260 0.47338 D46 2.63164 0.00233 0.00014 -0.02642 -0.02629 2.60534 D47 0.58796 0.00231 0.00013 -0.01223 -0.01211 0.57585 D48 -1.57120 0.00213 0.00037 -0.01078 -0.01040 -1.58160 D49 -0.08677 -0.00007 0.00092 0.01210 0.01296 -0.07381 D50 3.07502 -0.00093 -0.00105 0.04326 0.04198 3.11699 D51 3.08560 0.00119 0.00216 0.00094 0.00291 3.08851 D52 -0.03580 0.00033 0.00019 0.03210 0.03193 -0.00387 D53 -3.09882 -0.00008 0.00108 -0.02997 -0.02904 -3.12785 D54 0.04808 0.00087 0.00210 -0.01531 -0.01309 0.03498 D55 0.01045 -0.00133 -0.00023 -0.01822 -0.01847 -0.00802 D56 -3.12584 -0.00037 0.00079 -0.00356 -0.00253 -3.12837 D57 0.04529 0.00084 -0.00006 -0.03161 -0.03120 0.01409 D58 -2.96751 0.00161 0.00155 -0.03142 -0.03044 -2.99795 D59 -3.07513 -0.00004 -0.00210 0.00112 -0.00057 -3.07570 D60 0.19526 0.00073 -0.00049 0.00131 0.00019 0.19544 D61 2.97145 -0.00007 -0.00411 -0.00790 -0.01226 2.95919 D62 -0.03727 -0.00166 -0.00010 0.01894 0.01850 -0.01877 D63 -0.32224 -0.00035 -0.00617 -0.00388 -0.00918 -0.33142 D64 2.95222 -0.00194 -0.00216 0.02296 0.02157 2.97380 D65 0.67677 0.00488 -0.00171 0.09790 0.09591 0.77268 D66 -2.47383 0.00236 0.00108 0.07676 0.07781 -2.39601 D67 -2.29479 0.00546 0.00050 0.09490 0.09385 -2.20094 D68 0.83779 0.00294 0.00330 0.07375 0.07575 0.91355 D69 -1.60052 0.00210 -0.00342 0.07097 0.06656 -1.53396 D70 0.41520 0.00192 -0.00343 0.03348 0.02986 0.44506 D71 2.52692 0.00192 -0.00416 0.06241 0.05727 2.58419 D72 1.71388 0.00181 0.00190 0.00234 0.00557 1.71946 D73 -2.55359 0.00162 0.00189 -0.03515 -0.03112 -2.58471 D74 -0.44187 0.00162 0.00116 -0.00623 -0.00371 -0.44558 D75 -0.02799 -0.00077 0.00244 0.03595 0.03829 0.01031 D76 -3.12935 -0.00122 0.00147 0.01552 0.01676 -3.11259 D77 2.96944 0.00098 -0.00191 0.00671 0.00478 2.97422 D78 -0.13192 0.00053 -0.00288 -0.01372 -0.01675 -0.14867 D79 0.01655 0.00187 0.00021 -0.00039 0.00004 0.01660 D80 -3.13044 0.00089 -0.00083 -0.01530 -0.01611 3.13664 D81 -3.01343 0.00035 0.00360 0.02316 0.02713 -2.98630 D82 0.12276 -0.00063 0.00256 0.00825 0.01098 0.13374 D83 -3.13699 -0.00010 0.00086 0.00288 0.00378 -3.13321 D84 0.08235 -0.00018 0.00187 0.01207 0.01395 0.09630 D85 0.04018 -0.00055 -0.00001 -0.01523 -0.01529 0.02489 D86 -3.02366 -0.00063 0.00100 -0.00604 -0.00512 -3.02878 D87 3.13457 0.00007 -0.00008 0.00009 0.00006 3.13462 D88 0.00009 -0.00010 -0.00005 -0.00372 -0.00370 -0.00360 D89 0.07555 -0.00001 0.00098 0.00967 0.01063 0.08617 D90 -3.05893 -0.00018 0.00101 0.00586 0.00688 -3.05205 D91 -3.10374 -0.00004 0.00028 0.00022 0.00051 -3.10323 D92 -0.02482 -0.00018 -0.00063 -0.00726 -0.00787 -0.03269 D93 0.03098 0.00012 0.00025 0.00390 0.00414 0.03512 D94 3.10990 -0.00002 -0.00065 -0.00357 -0.00424 3.10566 D95 -0.02966 0.00008 -0.00071 -0.00358 -0.00433 -0.03399 D96 3.11917 -0.00009 -0.00068 -0.00745 -0.00814 3.11103 D97 3.10222 -0.00091 -0.00181 -0.01639 -0.01856 3.08365 D98 -0.03297 0.00025 -0.00057 0.00131 0.00066 -0.03231 D99 -0.62963 0.00184 0.00131 0.01567 0.01700 -0.61263 D100 1.41259 0.00087 0.00117 0.00645 0.00762 1.42021 D101 -2.72233 0.00110 0.00093 0.00078 0.00168 -2.72065 D102 -2.73216 0.00022 0.00150 0.01766 0.01920 -2.71296 D103 -0.68994 -0.00075 0.00137 0.00844 0.00982 -0.68012 D104 1.45832 -0.00051 0.00112 0.00277 0.00388 1.46220 D105 1.40222 0.00117 0.00194 0.02646 0.02842 1.43064 D106 -2.83875 0.00020 0.00180 0.01724 0.01905 -2.81970 D107 -0.69049 0.00044 0.00156 0.01157 0.01311 -0.67738 D108 -1.21313 0.00070 0.00340 -0.02067 -0.01727 -1.23040 D109 0.96373 -0.00014 0.00319 -0.01898 -0.01580 0.94793 D110 -3.14042 -0.00139 0.00254 -0.03144 -0.02891 3.11386 D111 1.71791 -0.00022 -0.00329 -0.02315 -0.02645 1.69146 D112 -0.61197 -0.00015 -0.00271 -0.01094 -0.01364 -0.62560 D113 -2.58925 -0.00035 -0.00309 -0.01883 -0.02192 -2.61118 D114 0.68549 0.00134 -0.01728 0.00387 -0.01331 0.67218 D115 2.80918 0.00043 -0.01771 -0.01659 -0.03431 2.77487 D116 -1.46293 0.00182 -0.01433 0.01032 -0.00384 -1.46677 D117 -2.50392 -0.00087 -0.01273 -0.11526 -0.12831 -2.63223 D118 -0.38023 -0.00179 -0.01316 -0.13571 -0.14931 -0.52954 D119 1.63085 -0.00040 -0.00978 -0.10881 -0.11884 1.51201 D120 -1.74645 -0.00002 -0.02183 -0.13289 -0.15463 -1.90108 D121 0.22097 0.00025 -0.02096 -0.12457 -0.14543 0.07554 D122 2.37004 0.00051 -0.02256 -0.13053 -0.15314 2.21690 D123 0.37438 -0.00200 -0.02122 -0.16171 -0.18264 0.19174 D124 2.34180 -0.00173 -0.02035 -0.15339 -0.17344 2.16836 D125 -1.79232 -0.00147 -0.02195 -0.15935 -0.18115 -1.97346 D126 2.38981 -0.00037 -0.01840 -0.13051 -0.14890 2.24090 D127 -1.92596 -0.00010 -0.01753 -0.12218 -0.13970 -2.06566 D128 0.22311 0.00016 -0.01912 -0.12815 -0.14741 0.07570 D129 -2.43439 -0.00206 -0.00390 -0.14265 -0.14703 -2.58142 D130 -0.46366 -0.00119 -0.00379 -0.12885 -0.13317 -0.59683 D131 1.68728 -0.00193 -0.00456 -0.13877 -0.14367 1.54361 D132 0.75455 0.00002 -0.00834 -0.02455 -0.03272 0.72182 D133 2.72528 0.00089 -0.00822 -0.01076 -0.01887 2.70641 D134 -1.40697 0.00015 -0.00899 -0.02068 -0.02937 -1.43633 D135 -2.29100 -0.00349 -0.00024 -0.06400 -0.06462 -2.35562 D136 -0.25618 -0.00304 -0.00151 -0.06952 -0.07182 -0.32800 D137 1.85838 -0.00343 -0.00081 -0.06799 -0.06915 1.78923 D138 0.85904 -0.00091 -0.00306 -0.04410 -0.04741 0.81163 D139 2.89386 -0.00045 -0.00433 -0.04962 -0.05461 2.83926 D140 -1.27476 -0.00084 -0.00362 -0.04809 -0.05194 -1.32671 D141 3.05042 0.00032 0.00059 0.00793 0.00853 3.05895 D142 -1.30212 0.00060 0.00066 0.01511 0.01577 -1.28635 D143 1.14090 -0.00026 0.00066 0.00007 0.00071 1.14161 D144 -3.09620 -0.00007 -0.00515 -0.01562 -0.02077 -3.11696 D145 -1.01295 -0.00008 -0.00500 -0.01307 -0.01808 -1.03103 D146 1.10670 -0.00002 -0.00509 -0.01414 -0.01923 1.08747 D147 -0.85639 0.00015 0.00578 0.02526 0.03104 -0.82535 D148 1.26364 0.00014 0.00578 0.02473 0.03051 1.29416 D149 -2.94913 0.00015 0.00579 0.02717 0.03296 -2.91617 Item Value Threshold Converged? Maximum Force 0.012106 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.749327 0.001800 NO RMS Displacement 0.145132 0.001200 NO Predicted change in Energy=-3.013175D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:18:53 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.353461 14.352391 -0.120206 2 8 0 21.558591 13.978739 0.668210 3 8 0 18.968350 13.812554 0.328183 4 8 0 20.066946 15.966217 -0.215986 5 6 0 20.848215 16.822058 -1.079170 6 1 0 20.696695 16.482231 -2.107676 7 1 0 21.911165 16.743131 -0.827771 8 6 0 20.422362 18.280701 -0.940414 9 1 0 20.856908 18.850164 -1.767774 10 8 0 18.968420 18.387667 -1.066647 11 6 0 18.413049 18.871694 0.116665 12 1 0 18.017139 19.885878 0.001749 13 7 0 17.214028 18.023888 0.430895 14 6 0 17.221870 16.668956 0.450859 15 1 0 18.099789 16.093169 0.170104 16 7 0 16.027280 16.177009 0.789732 17 6 0 15.198314 17.278614 0.981751 18 6 0 13.791532 17.393025 1.161446 19 8 0 12.923906 16.507587 1.202596 20 7 0 13.406054 18.745548 1.282087 21 1 0 12.410142 18.881229 1.420092 22 6 0 14.246420 19.831657 1.127678 23 7 0 13.710065 21.065352 1.269539 24 1 0 14.320321 21.856472 1.122283 25 1 0 12.733670 21.231039 1.452995 26 7 0 15.526497 19.712189 0.848802 27 6 0 15.950631 18.438123 0.768768 28 6 0 20.759584 18.984479 0.399675 29 1 0 21.649558 18.550598 0.866724 30 6 0 19.482523 18.778268 1.213699 31 1 0 19.481004 17.778727 1.658546 32 1 0 19.364308 19.534630 1.992754 33 8 0 20.906013 20.374645 0.225381 34 78 0 15.759109 14.167778 1.158061 35 7 0 17.500798 14.188907 2.260849 36 7 0 13.945162 14.172657 0.071933 37 7 0 15.741655 12.064780 1.295978 38 1 0 15.529312 11.643844 0.389216 39 1 0 16.673052 11.721727 1.543611 40 1 0 15.082531 11.690579 1.981529 41 1 0 13.269393 13.503123 0.443876 42 1 0 13.508454 15.101003 0.235707 43 1 0 14.050441 13.993616 -0.927794 44 1 0 17.595022 15.045450 2.807527 45 1 0 17.593939 13.422954 2.929422 46 1 0 18.316757 14.058737 1.457607 47 15 0 22.309222 20.814423 -0.630636 48 8 0 21.934722 21.024522 -2.070377 49 8 0 23.391417 19.849751 -0.228992 50 8 0 22.460299 22.260219 0.160753 51 6 0 23.628356 22.999950 -0.163411 52 1 0 23.614339 23.911651 0.443501 53 1 0 24.534817 22.423855 0.063534 54 1 0 23.640195 23.277438 -1.226283 55 8 0 20.500034 14.000594 -1.707470 56 6 0 21.281051 12.865079 -2.089454 57 1 0 22.241121 12.859865 -1.565761 58 1 0 20.744973 11.932187 -1.871643 59 1 0 21.442918 12.943197 -3.167598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1226472 0.0552257 0.0401075 Leave Link 202 at Mon Dec 8 19:18:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4611.3358588726 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:18:53 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= 19306 NPrTT= 120500 LenC2= 14832 LenP2D= 49076. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.36D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 560 561 561 561 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:18:53 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:18:53 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.056143 0.042295 0.104861 Rot= 0.999999 0.001523 -0.000025 0.000702 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31816311547 Leave Link 401 at Mon Dec 8 19:18:55 2025, MaxMem= 4026531840 cpu: 34.3 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.42288758346 DIIS: error= 4.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.42288758346 IErMin= 1 ErrMin= 4.92D-03 ErrMax= 4.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-02 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.705 Goal= None Shift= 0.000 GapD= 1.705 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.75D-04 MaxDP=2.39D-02 OVMax= 3.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.75D-04 CP: 9.99D-01 E= -2465.45937142815 Delta-E= -0.036483844693 Rises=F Damp=F DIIS: error= 7.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.45937142815 IErMin= 2 ErrMin= 7.11D-04 ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-04 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 Coeff-Com: -0.161D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.160D-01 0.102D+01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=5.92D-03 DE=-3.65D-02 OVMax= 8.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 9.99D-01 1.05D+00 E= -2465.45926132408 Delta-E= 0.000110104077 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.45937142815 IErMin= 2 ErrMin= 7.11D-04 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 5.56D-04 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.214D-01 0.607D+00 0.414D+00 Coeff-En: 0.000D+00 0.541D+00 0.459D+00 Coeff: -0.448D-02 0.555D+00 0.449D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.39D-05 MaxDP=3.80D-03 DE= 1.10D-04 OVMax= 4.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 9.99D-01 1.08D+00 4.73D-01 E= -2465.46007467987 Delta-E= -0.000813355794 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46007467987 IErMin= 4 ErrMin= 5.28D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 5.56D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: -0.784D-02 0.163D+00 0.262D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.631D-01 0.937D+00 Coeff: -0.780D-02 0.162D+00 0.261D+00 0.585D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=1.26D-03 DE=-8.13D-04 OVMax= 1.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 9.99D-01 1.09D+00 5.65D-01 7.54D-01 E= -2465.46015433388 Delta-E= -0.000079654014 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46015433388 IErMin= 5 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.143D-02 0.486D-02 0.942D-01 0.349D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.143D-02 0.485D-02 0.940D-01 0.349D+00 0.553D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=3.93D-04 DE=-7.97D-05 OVMax= 5.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 9.99D-01 1.09D+00 5.80D-01 8.28D-01 7.53D-01 E= -2465.46016364392 Delta-E= -0.000009310041 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46016364392 IErMin= 6 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.191D-01 0.201D-01 0.124D+00 0.311D+00 0.563D+00 Coeff: 0.184D-03-0.191D-01 0.201D-01 0.124D+00 0.311D+00 0.563D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.91D-04 DE=-9.31D-06 OVMax= 2.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 9.99D-01 1.09D+00 5.87D-01 8.53D-01 8.18D-01 CP: 7.49D-01 E= -2465.46016474321 Delta-E= -0.000001099290 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46016474321 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.122D-01 0.260D-02 0.401D-01 0.130D+00 0.329D+00 Coeff-Com: 0.510D+00 Coeff: 0.257D-03-0.122D-01 0.260D-02 0.401D-01 0.130D+00 0.329D+00 Coeff: 0.510D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=7.43D-05 DE=-1.10D-06 OVMax= 9.98D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 9.99D-01 1.09D+00 5.89D-01 8.60D-01 8.29D-01 CP: 8.24D-01 8.64D-01 E= -2465.46016489466 Delta-E= -0.000000151446 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46016489466 IErMin= 8 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-04-0.192D-02-0.365D-02-0.917D-02-0.730D-02 0.357D-01 Coeff-Com: 0.268D+00 0.718D+00 Coeff: 0.972D-04-0.192D-02-0.365D-02-0.917D-02-0.730D-02 0.357D-01 Coeff: 0.268D+00 0.718D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=5.91D-05 DE=-1.51D-07 OVMax= 7.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 9.99D-01 1.09D+00 5.89D-01 8.64D-01 8.45D-01 CP: 8.59D-01 9.98D-01 8.59D-01 E= -2465.46016491994 Delta-E= -0.000000025281 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46016491994 IErMin= 9 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04 0.702D-03-0.259D-02-0.116D-01-0.243D-01-0.282D-01 Coeff-Com: 0.844D-01 0.436D+00 0.546D+00 Coeff: 0.227D-04 0.702D-03-0.259D-02-0.116D-01-0.243D-01-0.282D-01 Coeff: 0.844D-01 0.436D+00 0.546D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.71D-05 DE=-2.53D-08 OVMax= 2.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 9.99D-01 1.09D+00 5.89D-01 8.65D-01 8.49D-01 CP: 8.70D-01 1.03D+00 9.64D-01 6.97D-01 E= -2465.46016492463 Delta-E= -0.000000004684 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46016492463 IErMin=10 ErrMin= 9.58D-07 ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05 0.789D-03-0.105D-02-0.584D-02-0.141D-01-0.232D-01 Coeff-Com: 0.104D-01 0.162D+00 0.349D+00 0.523D+00 Coeff: -0.113D-05 0.789D-03-0.105D-02-0.584D-02-0.141D-01-0.232D-01 Coeff: 0.104D-01 0.162D+00 0.349D+00 0.523D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=5.25D-06 DE=-4.68D-09 OVMax= 7.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 9.99D-01 1.09D+00 5.90D-01 8.66D-01 8.49D-01 CP: 8.73D-01 1.04D+00 9.80D-01 7.78D-01 6.76D-01 E= -2465.46016492553 Delta-E= -0.000000000904 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46016492553 IErMin=11 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-11 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05 0.408D-03-0.395D-03-0.244D-02-0.616D-02-0.110D-01 Coeff-Com: -0.816D-03 0.573D-01 0.156D+00 0.298D+00 0.509D+00 Coeff: -0.275D-05 0.408D-03-0.395D-03-0.244D-02-0.616D-02-0.110D-01 Coeff: -0.816D-03 0.573D-01 0.156D+00 0.298D+00 0.509D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.37D-06 DE=-9.04D-10 OVMax= 2.49D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 9.99D-01 1.09D+00 5.90D-01 8.66D-01 8.49D-01 CP: 8.74D-01 1.04D+00 9.87D-01 7.81D-01 7.23D-01 CP: 7.58D-01 E= -2465.46016492567 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46016492567 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 6.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-05 0.958D-04-0.397D-04-0.363D-03-0.100D-02-0.209D-02 Coeff-Com: -0.208D-02 0.437D-02 0.270D-01 0.775D-01 0.303D+00 0.594D+00 Coeff: -0.153D-05 0.958D-04-0.397D-04-0.363D-03-0.100D-02-0.209D-02 Coeff: -0.208D-02 0.437D-02 0.270D-01 0.775D-01 0.303D+00 0.594D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.90D-09 MaxDP=7.34D-07 DE=-1.38D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -2465.46016493 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0386 KE= 2.373876051433D+03 PE=-1.499314656620D+04 EE= 5.542474490972D+03 Leave Link 502 at Mon Dec 8 19:19:27 2025, MaxMem= 4026531840 cpu: 763.2 elap: 31.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:19:27 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= 19306 NPrTT= 120500 LenC2= 14832 LenP2D= 49076. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:19:27 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:19:27 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:19:36 2025, MaxMem= 4026531840 cpu: 205.4 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.33431730D+01-6.51995403D+00 3.16598829D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001867595 -0.000142705 0.002334897 2 8 -0.000287765 0.000115585 -0.000240283 3 8 0.000202948 -0.002502682 -0.004894442 4 8 0.000348506 0.000965093 0.000602153 5 6 0.000608413 0.000128722 -0.001816172 6 1 0.000522998 0.000658218 -0.000170443 7 1 0.000462148 -0.000014515 -0.000538693 8 6 -0.001586364 -0.001908867 0.002560673 9 1 0.000525305 0.000284532 0.000520381 10 8 -0.000912648 0.000172926 -0.000299957 11 6 -0.000585550 0.000198406 0.001004411 12 1 -0.000050313 -0.000563172 -0.000769478 13 7 0.000728264 -0.000006381 0.001567538 14 6 -0.002527478 -0.000962321 -0.002762078 15 1 0.000432185 0.000004444 0.002121523 16 7 0.000733830 -0.002109999 0.003037827 17 6 -0.001413177 0.000675655 -0.000693485 18 6 0.000859186 0.001548753 0.002962786 19 8 -0.000599771 -0.000765145 -0.001220948 20 7 0.000211181 -0.000187629 -0.000410591 21 1 0.000083409 -0.000319967 -0.000077173 22 6 0.000671877 0.000303956 -0.000332793 23 7 -0.000092506 0.000405323 0.000259075 24 1 0.000049174 -0.000048154 -0.000057276 25 1 0.000044536 -0.000165733 -0.000157452 26 7 -0.000451585 0.000854591 0.000256604 27 6 -0.000482999 -0.000278282 -0.001175284 28 6 0.000421120 0.001652762 0.000843217 29 1 0.000350704 -0.000039828 -0.000140884 30 6 0.000022932 -0.001264568 -0.000969449 31 1 -0.000574046 -0.000566313 0.000338512 32 1 0.000201024 0.000047132 -0.000638846 33 8 0.000030654 -0.000786963 -0.000398828 34 78 0.002995671 0.001680466 -0.004709066 35 7 -0.004601540 -0.001596009 0.003955853 36 7 -0.001136677 -0.000132860 0.000726982 37 7 -0.001060711 -0.000851559 0.002854492 38 1 -0.000409965 0.000442752 0.000191147 39 1 0.000406821 0.000741437 -0.000112090 40 1 0.000300530 -0.000729284 0.000031771 41 1 0.000623589 -0.000925490 -0.001357622 42 1 -0.000263070 -0.000642404 0.000788134 43 1 0.000189120 0.002035887 -0.000343455 44 1 0.001444495 0.000783343 -0.001946509 45 1 -0.002113585 0.000055397 0.001454385 46 1 0.004497420 0.003824309 -0.001327632 47 15 0.001515620 -0.002486677 -0.002768035 48 8 -0.000824466 0.000588476 0.000336803 49 8 -0.000400054 0.000625725 0.001140811 50 8 0.000192044 0.000970559 0.001070962 51 6 -0.001263033 -0.000614196 -0.000290923 52 1 0.000461391 0.000221918 0.000074375 53 1 0.000253527 0.000283092 0.000066669 54 1 0.000265693 0.000150554 -0.000093809 55 8 -0.001199649 -0.000878787 -0.000878769 56 6 0.000389740 0.001367310 0.000503846 57 1 -0.000033994 -0.000199214 0.000094820 58 1 -0.000003503 0.000003884 -0.000124875 59 1 -0.000039202 -0.000101499 0.000016694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894442 RMS 0.001308456 Leave Link 716 at Mon Dec 8 19:19:36 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 0.018137491 RMS 0.002683707 Search for a local minimum. Step number 18 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26837D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.64D-03 DEPred=-3.01D-03 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 6.0000D-01 2.0942D+00 Trust test= 5.43D-01 RLast= 6.98D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00230 0.00238 0.00308 0.00423 Eigenvalues --- 0.00599 0.00648 0.00672 0.00788 0.00862 Eigenvalues --- 0.00962 0.01114 0.01167 0.01401 0.01546 Eigenvalues --- 0.01667 0.01711 0.01841 0.01913 0.02079 Eigenvalues --- 0.02227 0.02315 0.02404 0.02578 0.02641 Eigenvalues --- 0.02765 0.02785 0.03058 0.03170 0.03209 Eigenvalues --- 0.03399 0.03602 0.03699 0.03869 0.03899 Eigenvalues --- 0.03961 0.04045 0.04194 0.04450 0.04704 Eigenvalues --- 0.04908 0.05110 0.05375 0.05648 0.05841 Eigenvalues --- 0.06080 0.06348 0.06460 0.06984 0.07353 Eigenvalues --- 0.07991 0.08362 0.09635 0.09813 0.09862 Eigenvalues --- 0.10244 0.10305 0.11111 0.11463 0.11770 Eigenvalues --- 0.11901 0.13705 0.14064 0.14546 0.14795 Eigenvalues --- 0.15196 0.15508 0.15661 0.15677 0.15907 Eigenvalues --- 0.15952 0.15964 0.15977 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16043 0.16073 0.16104 0.16325 Eigenvalues --- 0.16425 0.16689 0.16984 0.17378 0.17889 Eigenvalues --- 0.18257 0.18880 0.19593 0.20167 0.20662 Eigenvalues --- 0.21733 0.23286 0.23511 0.23902 0.24317 Eigenvalues --- 0.24730 0.24820 0.24865 0.24972 0.24984 Eigenvalues --- 0.25000 0.25017 0.25058 0.25426 0.26224 Eigenvalues --- 0.27340 0.28419 0.28573 0.31085 0.31858 Eigenvalues --- 0.33188 0.33525 0.34178 0.34179 0.34199 Eigenvalues --- 0.34280 0.34312 0.34342 0.34366 0.34396 Eigenvalues --- 0.34584 0.34593 0.34660 0.34722 0.34881 Eigenvalues --- 0.35048 0.35310 0.35971 0.36317 0.37480 Eigenvalues --- 0.37847 0.39087 0.40825 0.41449 0.42478 Eigenvalues --- 0.42951 0.43223 0.43312 0.43470 0.43518 Eigenvalues --- 0.43647 0.43734 0.43781 0.43968 0.44296 Eigenvalues --- 0.44431 0.45448 0.46077 0.49003 0.49466 Eigenvalues --- 0.50366 0.51231 0.52302 0.53842 0.57679 Eigenvalues --- 0.58929 0.61160 0.62867 0.65314 0.66261 Eigenvalues --- 0.67114 0.67982 0.91025 0.96554 2.08720 Eigenvalues --- 8.99079 RFO step: Lambda=-3.95132432D-03 EMin= 1.04182422D-03 Quartic linear search produced a step of -0.16838. Iteration 1 RMS(Cart)= 0.08956460 RMS(Int)= 0.00227035 Iteration 2 RMS(Cart)= 0.00450827 RMS(Int)= 0.00032000 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00031998 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031998 ITry= 1 IFail=0 DXMaxC= 4.80D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81154 -0.00039 -0.00024 0.00285 0.00261 2.81415 R2 2.93426 -0.00072 -0.00087 0.00806 0.00719 2.94145 R3 3.10266 0.00227 -0.00054 0.00411 0.00357 3.10623 R4 3.08474 0.00026 0.00181 -0.00531 -0.00350 3.08124 R5 2.73059 -0.00140 -0.00053 0.00683 0.00630 2.73689 R6 2.06687 -0.00012 0.00008 -0.00068 -0.00060 2.06626 R7 2.06948 0.00033 0.00013 0.00012 0.00025 2.06974 R8 2.88345 0.00183 -0.00130 0.00558 0.00428 2.88773 R9 2.06806 -0.00004 -0.00010 0.00060 0.00050 2.06855 R10 2.76529 0.00242 0.00068 -0.00106 -0.00038 2.76491 R11 2.93051 0.00061 -0.00066 0.00389 0.00322 2.93373 R12 2.63408 0.00332 -0.00072 0.00253 0.00182 2.63590 R13 2.06881 -0.00042 -0.00029 0.00017 -0.00012 2.06870 R14 2.83784 -0.00061 0.00047 -0.00410 -0.00363 2.83421 R15 2.90058 -0.00024 0.00046 -0.00132 -0.00085 2.89974 R16 2.56077 -0.00216 -0.00065 -0.00051 -0.00116 2.55961 R17 2.59239 0.00092 -0.00009 0.00231 0.00217 2.59455 R18 2.05372 -0.00020 -0.00029 0.00070 0.00041 2.05413 R19 2.52396 -0.00138 -0.00074 0.00162 0.00094 2.52490 R20 2.63045 0.00068 0.00146 -0.00525 -0.00375 2.62670 R21 3.89329 -0.00468 -0.00558 -0.00803 -0.01361 3.87968 R22 2.68874 -0.00045 0.00025 -0.00110 -0.00084 2.68790 R23 2.64278 -0.00043 0.00049 -0.00011 0.00034 2.64312 R24 2.34392 0.00092 -0.00018 0.00064 0.00046 2.34438 R25 2.66744 -0.00017 0.00018 -0.00243 -0.00224 2.66520 R26 1.91721 -0.00014 -0.00001 0.00041 0.00039 1.91760 R27 2.61144 0.00045 0.00003 0.00151 0.00154 2.61298 R28 2.55624 0.00018 -0.00007 -0.00198 -0.00206 2.55418 R29 2.48601 -0.00061 -0.00018 0.00340 0.00321 2.48922 R30 1.90850 0.00000 0.00006 0.00057 0.00063 1.90913 R31 1.90333 -0.00010 -0.00002 0.00084 0.00082 1.90415 R32 2.54204 0.00079 0.00004 -0.00105 -0.00102 2.54103 R33 2.06875 0.00024 0.00006 0.00066 0.00072 2.06947 R34 2.88828 -0.00076 -0.00005 -0.00035 -0.00041 2.88787 R35 2.66202 -0.00091 -0.00013 0.00017 0.00004 2.66206 R36 2.06748 0.00066 0.00014 0.00115 0.00129 2.06877 R37 2.06403 -0.00044 -0.00015 0.00017 0.00002 2.06405 R38 3.21540 0.00033 0.00205 0.00226 0.00431 3.21971 R39 3.89580 0.00052 0.00009 -0.00147 -0.00138 3.89442 R40 3.99538 0.00060 0.00024 0.00316 0.00339 3.99877 R41 3.98276 0.00062 0.00075 -0.00034 0.00041 3.98318 R42 1.92845 -0.00025 -0.00010 -0.00026 -0.00036 1.92809 R43 1.92933 0.00072 0.00030 0.00016 0.00046 1.92979 R44 2.17764 0.00368 -0.00279 0.02673 0.02393 2.20157 R45 1.93019 -0.00030 -0.00001 -0.00006 -0.00007 1.93011 R46 1.96328 -0.00034 -0.00226 0.01214 0.00988 1.97316 R47 1.92955 -0.00000 0.00004 -0.00031 -0.00027 1.92928 R48 1.93131 -0.00027 -0.00007 -0.00023 -0.00030 1.93101 R49 1.93317 0.00009 -0.00022 0.00050 0.00028 1.93345 R50 1.93127 0.00009 -0.00001 -0.00034 -0.00035 1.93092 R51 2.83915 -0.00004 -0.00078 0.00239 0.00161 2.84076 R52 2.84280 -0.00038 -0.00049 0.00028 -0.00021 2.84259 R53 3.12774 0.00127 0.00250 -0.00166 0.00084 3.12858 R54 2.68357 -0.00015 -0.00050 0.00303 0.00253 2.68610 R55 2.06986 0.00022 0.00023 0.00019 0.00042 2.07029 R56 2.07445 0.00008 0.00017 0.00034 0.00051 2.07496 R57 2.07598 0.00013 0.00025 0.00024 0.00049 2.07647 R58 2.70257 -0.00081 -0.00061 0.00267 0.00206 2.70463 R59 2.06665 0.00002 0.00012 -0.00011 0.00001 2.06667 R60 2.07449 -0.00003 0.00021 -0.00007 0.00014 2.07463 R61 2.06551 -0.00003 0.00013 0.00075 0.00088 2.06639 A1 2.07398 0.00186 0.00232 -0.01002 -0.00769 2.06629 A2 2.00327 0.00025 0.00070 -0.00720 -0.00649 1.99678 A3 1.96971 -0.00015 -0.00057 0.00318 0.00261 1.97232 A4 1.77512 0.00561 -0.00061 0.01542 0.01481 1.78994 A5 1.86081 -0.00510 -0.00114 -0.00278 -0.00394 1.85687 A6 1.74242 -0.00313 -0.00138 0.00458 0.00320 1.74561 A7 2.12078 -0.01738 0.00075 -0.02021 -0.01946 2.10132 A8 1.87844 -0.00747 0.00059 -0.00578 -0.00518 1.87326 A9 1.92301 -0.00323 0.00113 -0.00143 -0.00029 1.92272 A10 1.94011 0.01814 -0.00211 0.02109 0.01899 1.95910 A11 1.90492 0.00142 -0.00054 -0.00104 -0.00163 1.90329 A12 1.92183 -0.00506 -0.00091 -0.00223 -0.00316 1.91867 A13 1.89538 -0.00400 0.00183 -0.01078 -0.00898 1.88640 A14 1.89427 -0.00718 -0.00126 -0.00545 -0.00667 1.88761 A15 1.91701 0.00149 0.00171 -0.00325 -0.00160 1.91541 A16 2.03950 0.00973 0.00099 0.01520 0.01621 2.05571 A17 1.86635 0.00225 -0.00082 0.00297 0.00215 1.86850 A18 1.90796 -0.00246 -0.00087 -0.00990 -0.01074 1.89722 A19 1.83116 -0.00403 0.00013 -0.00013 -0.00004 1.83113 A20 1.92626 0.00219 -0.00065 0.00244 0.00182 1.92808 A21 1.95699 -0.00474 -0.00051 -0.00256 -0.00309 1.95390 A22 1.87519 0.00930 0.00140 -0.00746 -0.00616 1.86903 A23 1.88388 -0.00063 -0.00025 0.00173 0.00137 1.88525 A24 1.82991 -0.00213 -0.00152 0.01372 0.01228 1.84218 A25 1.96425 0.00409 0.00054 0.01187 0.01245 1.97670 A26 1.95239 -0.00577 0.00039 -0.01857 -0.01820 1.93419 A27 2.16874 0.00416 0.00003 -0.00292 -0.00290 2.16585 A28 2.23494 -0.00425 0.00015 0.00287 0.00301 2.23794 A29 1.87929 0.00006 -0.00022 0.00016 -0.00005 1.87924 A30 2.13012 0.00032 0.00010 0.00260 0.00263 2.13275 A31 1.94641 -0.00029 0.00093 -0.00420 -0.00317 1.94324 A32 2.20547 0.00012 -0.00087 0.00215 0.00119 2.20666 A33 1.85059 0.00155 -0.00056 0.00568 0.00502 1.85560 A34 2.11880 -0.00434 -0.00257 -0.00291 -0.00558 2.11322 A35 2.30450 0.00282 0.00311 -0.00438 -0.00127 2.30323 A36 2.30484 0.00215 0.00150 -0.00314 -0.00175 2.30310 A37 1.89102 -0.00198 -0.00045 -0.00287 -0.00322 1.88780 A38 2.07653 0.00008 -0.00042 0.00403 0.00364 2.08016 A39 2.26322 -0.00028 -0.00028 -0.00312 -0.00349 2.25973 A40 1.93676 -0.00010 0.00016 -0.00042 -0.00030 1.93647 A41 2.08306 0.00036 0.00003 0.00321 0.00314 2.08620 A42 1.99089 -0.00045 -0.00055 0.00026 -0.00030 1.99059 A43 2.18641 0.00033 0.00039 -0.00134 -0.00094 2.18547 A44 2.10254 0.00014 0.00028 0.00056 0.00084 2.10338 A45 2.05326 0.00014 0.00019 -0.00044 -0.00025 2.05301 A46 2.14604 -0.00023 -0.00030 0.00144 0.00114 2.14718 A47 2.08389 0.00010 0.00010 -0.00100 -0.00089 2.08300 A48 2.04827 -0.00000 -0.00004 0.00031 0.00025 2.04852 A49 2.15737 -0.00015 -0.00014 -0.00108 -0.00124 2.15613 A50 2.07541 0.00015 0.00027 0.00008 0.00033 2.07574 A51 1.98824 -0.00014 0.00014 -0.00042 -0.00030 1.98793 A52 1.85728 0.00061 0.00015 0.00132 0.00146 1.85874 A53 2.20312 -0.00077 -0.00048 0.00148 0.00103 2.20415 A54 2.22257 0.00016 0.00036 -0.00292 -0.00256 2.22001 A55 1.94506 -0.00126 0.00005 0.00059 0.00063 1.94570 A56 1.78986 0.00460 -0.00094 0.00241 0.00145 1.79131 A57 1.94287 -0.00231 -0.00112 -0.00177 -0.00288 1.93999 A58 1.98076 0.00115 0.00177 -0.00049 0.00129 1.98205 A59 1.93843 0.00114 0.00070 -0.00003 0.00066 1.93909 A60 1.86074 -0.00327 -0.00064 -0.00066 -0.00129 1.85944 A61 1.76533 -0.00099 -0.00061 0.00500 0.00440 1.76973 A62 1.92330 0.00021 0.00094 -0.00824 -0.00729 1.91600 A63 1.97384 0.00015 -0.00133 0.00370 0.00236 1.97620 A64 1.91875 0.00222 0.00204 -0.00083 0.00122 1.91997 A65 1.95723 -0.00145 -0.00143 0.00145 0.00002 1.95724 A66 1.92037 -0.00010 0.00042 -0.00096 -0.00055 1.91982 A67 1.98563 -0.00022 -0.00034 0.00409 0.00376 1.98938 A68 1.54647 -0.00479 -0.00342 -0.01745 -0.02138 1.52508 A69 1.58838 0.00227 0.00262 -0.00536 -0.00208 1.58630 A70 1.55301 0.00212 0.00160 0.00091 0.00192 1.55493 A71 1.59961 0.00072 -0.00146 0.01886 0.01819 1.61780 A72 1.95322 -0.00006 0.00226 -0.01096 -0.00868 1.94453 A73 2.00389 -0.00217 0.00080 -0.01017 -0.00945 1.99444 A74 1.79690 0.00368 -0.00074 0.01940 0.01865 1.81555 A75 1.84468 0.00111 0.00085 -0.00116 -0.00035 1.84433 A76 1.98541 -0.00297 0.00071 -0.02212 -0.02132 1.96410 A77 1.88296 0.00017 -0.00420 0.02525 0.02093 1.90389 A78 1.95956 0.00041 -0.00062 0.00664 0.00608 1.96564 A79 1.85638 -0.00001 0.00339 -0.01266 -0.00942 1.84696 A80 1.99776 -0.00021 -0.00053 -0.00106 -0.00152 1.99624 A81 1.82371 0.00027 -0.00333 0.01628 0.01277 1.83648 A82 1.88579 -0.00046 0.00110 -0.00419 -0.00288 1.88291 A83 1.93303 0.00006 -0.00030 -0.00349 -0.00390 1.92913 A84 1.93332 -0.00084 0.00044 -0.00322 -0.00244 1.93088 A85 1.92081 -0.00096 0.00132 -0.01196 -0.01103 1.90979 A86 1.99829 0.00134 -0.00125 0.00984 0.00867 2.00696 A87 1.83985 0.00067 0.00012 0.00180 0.00171 1.84156 A88 1.88636 -0.00046 -0.00014 0.00059 0.00099 1.88735 A89 1.87762 0.00024 -0.00043 0.00266 0.00180 1.87942 A90 1.88881 -0.00063 -0.00081 0.00025 -0.00056 1.88826 A91 1.86837 -0.00014 -0.00078 0.00306 0.00228 1.87065 A92 1.63133 -0.00045 -0.00062 0.00308 0.00246 1.63379 A93 2.12333 0.00161 0.00259 -0.00546 -0.00287 2.12046 A94 1.93777 -0.00036 -0.00034 -0.00059 -0.00092 1.93685 A95 1.94640 -0.00058 -0.00096 0.00208 0.00112 1.94752 A96 2.00530 -0.00029 -0.00121 0.00429 0.00307 2.00837 A97 1.87190 0.00048 0.00065 0.00036 0.00100 1.87290 A98 1.93760 0.00028 0.00058 0.00150 0.00208 1.93968 A99 1.94045 0.00033 0.00078 0.00047 0.00125 1.94171 A100 1.91010 -0.00056 -0.00097 -0.00163 -0.00261 1.90750 A101 1.90285 -0.00027 -0.00049 -0.00085 -0.00133 1.90152 A102 1.90041 -0.00028 -0.00058 0.00007 -0.00051 1.89990 A103 2.07130 -0.00085 -0.00184 0.00665 0.00480 2.07610 A104 1.93404 0.00020 0.00055 0.00071 0.00126 1.93530 A105 1.93377 -0.00005 0.00062 -0.00266 -0.00204 1.93173 A106 1.86250 0.00008 0.00025 0.00004 0.00030 1.86280 A107 1.90671 -0.00012 -0.00056 0.00119 0.00064 1.90735 A108 1.92056 0.00005 -0.00012 0.00028 0.00016 1.92072 A109 1.90579 -0.00016 -0.00075 0.00041 -0.00035 1.90544 A110 3.18799 0.00299 0.00116 0.01350 0.01611 3.20411 A111 3.15263 0.00284 0.00014 0.01977 0.02011 3.17273 A112 2.97994 0.00073 0.01925 0.09556 0.11513 3.09507 A113 3.11593 -0.00185 0.00290 0.00438 0.00656 3.12249 D1 1.32052 0.00123 -0.01004 0.06522 0.05519 1.37571 D2 -2.69990 0.00810 -0.00707 0.05959 0.05249 -2.64740 D3 -0.79035 0.00329 -0.00880 0.06191 0.05313 -0.73722 D4 0.55616 -0.00059 0.00476 -0.03339 -0.02862 0.52754 D5 -1.75141 0.00131 0.00305 -0.02012 -0.01708 -1.76849 D6 2.69108 -0.00227 0.00449 -0.03762 -0.03312 2.65796 D7 1.07765 -0.00103 0.00381 0.02563 0.02944 1.10709 D8 -0.99766 0.00353 0.00347 0.03114 0.03464 -0.96302 D9 -3.09969 -0.00115 0.00182 0.03184 0.03363 -3.06606 D10 -2.90597 0.00324 0.00143 -0.00353 -0.00212 -2.90808 D11 -0.87118 0.00267 0.00068 -0.00488 -0.00421 -0.87539 D12 1.21103 0.00531 0.00292 0.00301 0.00593 1.21696 D13 -0.82590 0.00218 0.00026 0.00123 0.00147 -0.82442 D14 1.20889 0.00160 -0.00050 -0.00012 -0.00062 1.20827 D15 -2.99209 0.00424 0.00174 0.00778 0.00952 -2.98257 D16 1.25894 -0.00153 0.00017 -0.00794 -0.00776 1.25118 D17 -2.98946 -0.00211 -0.00059 -0.00929 -0.00986 -2.99931 D18 -0.90725 0.00054 0.00165 -0.00139 0.00028 -0.90697 D19 2.04445 0.01253 0.00140 0.01201 0.01338 2.05783 D20 -2.18649 0.00606 0.00035 0.00548 0.00582 -2.18066 D21 -0.16122 0.00237 -0.00094 -0.00450 -0.00544 -0.16666 D22 0.49146 -0.00347 0.00111 -0.01114 -0.01006 0.48140 D23 -1.63340 -0.00697 -0.00046 -0.01230 -0.01279 -1.64619 D24 2.66606 -0.00465 0.00122 -0.01207 -0.01087 2.65519 D25 -1.66775 0.00094 0.00279 -0.00696 -0.00416 -1.67192 D26 2.49057 -0.00256 0.00122 -0.00812 -0.00689 2.48368 D27 0.50685 -0.00024 0.00290 -0.00789 -0.00497 0.50188 D28 2.61910 0.00150 0.00406 -0.00585 -0.00180 2.61730 D29 0.49424 -0.00200 0.00249 -0.00701 -0.00453 0.48972 D30 -1.48948 0.00032 0.00417 -0.00678 -0.00261 -1.49209 D31 1.92966 0.00071 -0.00088 0.02895 0.02806 1.95771 D32 -2.35187 0.00112 -0.00216 0.03969 0.03754 -2.31433 D33 -0.24357 -0.00085 -0.00104 0.01434 0.01330 -0.23027 D34 0.87450 0.00665 0.01186 -0.03771 -0.02574 0.84877 D35 -2.29217 0.00520 0.00981 -0.03174 -0.02192 -2.31409 D36 2.95937 0.00458 0.01116 -0.03725 -0.02604 2.93332 D37 -0.20731 0.00312 0.00910 -0.03128 -0.02223 -0.22954 D38 -1.19002 0.00492 0.01106 -0.02452 -0.01349 -1.20351 D39 1.92649 0.00346 0.00900 -0.01855 -0.00967 1.91682 D40 0.54600 -0.00132 0.00264 -0.01757 -0.01494 0.53106 D41 -1.48349 -0.00344 0.00025 -0.01586 -0.01560 -1.49910 D42 2.64224 -0.00357 -0.00003 -0.01106 -0.01110 2.63115 D43 -1.62286 0.00243 0.00311 -0.02356 -0.02048 -1.64335 D44 2.63083 0.00031 0.00072 -0.02185 -0.02115 2.60968 D45 0.47338 0.00018 0.00044 -0.01705 -0.01664 0.45674 D46 2.60534 0.00632 0.00443 -0.03639 -0.03194 2.57340 D47 0.57585 0.00421 0.00204 -0.03468 -0.03261 0.54324 D48 -1.58160 0.00407 0.00175 -0.02988 -0.02810 -1.60970 D49 -0.07381 0.00026 -0.00218 0.01807 0.01596 -0.05785 D50 3.11699 -0.00272 -0.00707 0.00653 -0.00040 3.11660 D51 3.08851 0.00153 -0.00049 0.01309 0.01277 3.10128 D52 -0.00387 -0.00145 -0.00538 0.00155 -0.00359 -0.00746 D53 -3.12785 0.00100 0.00489 -0.00354 0.00145 -3.12640 D54 0.03498 0.00133 0.00220 0.00232 0.00447 0.03945 D55 -0.00802 -0.00020 0.00311 0.00160 0.00472 -0.00329 D56 -3.12837 0.00014 0.00043 0.00745 0.00774 -3.12063 D57 0.01409 0.00246 0.00525 -0.00397 0.00094 0.01502 D58 -2.99795 0.00198 0.00513 0.00744 0.01301 -2.98494 D59 -3.07570 -0.00068 0.00010 -0.01612 -0.01631 -3.09201 D60 0.19544 -0.00116 -0.00003 -0.00471 -0.00424 0.19121 D61 2.95919 -0.00076 0.00206 -0.00970 -0.00730 2.95189 D62 -0.01877 -0.00251 -0.00311 0.00487 0.00208 -0.01669 D63 -0.33142 -0.00099 0.00155 -0.02252 -0.02159 -0.35301 D64 2.97380 -0.00273 -0.00363 -0.00795 -0.01220 2.96159 D65 0.77268 0.00378 -0.01615 0.02483 0.00839 0.78107 D66 -2.39601 0.00150 -0.01310 0.02660 0.01495 -2.38107 D67 -2.20094 0.00351 -0.01580 0.03873 0.02363 -2.17731 D68 0.91355 0.00123 -0.01276 0.04050 0.03019 0.94373 D69 -1.53396 0.00029 -0.01121 -0.04414 -0.05581 -1.58977 D70 0.44506 0.00018 -0.00503 -0.02620 -0.03129 0.41377 D71 2.58419 -0.00051 -0.00964 -0.05341 -0.06181 2.52238 D72 1.71946 0.00234 -0.00094 0.03279 0.02953 1.74899 D73 -2.58471 0.00223 0.00524 0.05073 0.05405 -2.53066 D74 -0.44558 0.00154 0.00062 0.02352 0.02353 -0.42205 D75 0.01031 -0.00183 -0.00645 -0.00183 -0.00819 0.00212 D76 -3.11259 -0.00105 -0.00282 0.01944 0.01671 -3.09588 D77 2.97422 -0.00006 -0.00081 -0.01824 -0.01899 2.95524 D78 -0.14867 0.00072 0.00282 0.00303 0.00591 -0.14276 D79 0.01660 0.00165 -0.00001 -0.00404 -0.00425 0.01235 D80 3.13664 0.00130 0.00271 -0.00990 -0.00724 3.12939 D81 -2.98630 -0.00008 -0.00457 0.00899 0.00422 -2.98208 D82 0.13374 -0.00044 -0.00185 0.00312 0.00122 0.13496 D83 -3.13321 -0.00042 -0.00064 -0.01215 -0.01282 3.13716 D84 0.09630 -0.00058 -0.00235 -0.00548 -0.00784 0.08845 D85 0.02489 0.00027 0.00257 0.00670 0.00934 0.03424 D86 -3.02878 0.00011 0.00086 0.01337 0.01432 -3.01446 D87 3.13462 0.00013 -0.00001 0.00343 0.00341 3.13803 D88 -0.00360 0.00010 0.00062 0.00103 0.00163 -0.00197 D89 0.08617 -0.00001 -0.00179 0.01052 0.00875 0.09492 D90 -3.05205 -0.00004 -0.00116 0.00812 0.00697 -3.04508 D91 -3.10323 0.00003 -0.00009 0.00253 0.00244 -3.10079 D92 -0.03269 -0.00013 0.00132 -0.00903 -0.00771 -0.04040 D93 0.03512 0.00005 -0.00070 0.00484 0.00415 0.03927 D94 3.10566 -0.00010 0.00071 -0.00671 -0.00599 3.09967 D95 -0.03399 0.00025 0.00073 0.00530 0.00606 -0.02793 D96 3.11103 0.00023 0.00137 0.00286 0.00425 3.11528 D97 3.08365 -0.00047 0.00313 -0.01431 -0.01099 3.07266 D98 -0.03231 -0.00007 -0.00011 -0.00732 -0.00741 -0.03972 D99 -0.61263 0.00056 -0.00286 0.01378 0.01091 -0.60172 D100 1.42021 0.00119 -0.00128 0.00660 0.00532 1.42553 D101 -2.72065 0.00165 -0.00028 0.00579 0.00550 -2.71515 D102 -2.71296 -0.00143 -0.00323 0.01180 0.00855 -2.70441 D103 -0.68012 -0.00080 -0.00165 0.00462 0.00296 -0.67716 D104 1.46220 -0.00034 -0.00065 0.00380 0.00315 1.46535 D105 1.43064 -0.00127 -0.00479 0.01261 0.00782 1.43846 D106 -2.81970 -0.00065 -0.00321 0.00544 0.00223 -2.81747 D107 -0.67738 -0.00019 -0.00221 0.00462 0.00241 -0.67497 D108 -1.23040 0.00198 0.00291 0.00412 0.00702 -1.22338 D109 0.94793 -0.00053 0.00266 0.00355 0.00621 0.95414 D110 3.11386 -0.00058 0.00487 0.00249 0.00736 3.12122 D111 1.69146 0.00041 0.00445 -0.02629 -0.02184 1.66962 D112 -0.62560 -0.00109 0.00230 -0.02174 -0.01944 -0.64505 D113 -2.61118 -0.00029 0.00369 -0.02569 -0.02200 -2.63317 D114 0.67218 0.00002 0.00224 -0.06961 -0.06760 0.60458 D115 2.77487 -0.00015 0.00578 -0.08714 -0.08148 2.69338 D116 -1.46677 0.00132 0.00065 -0.04934 -0.04894 -1.51570 D117 -2.63223 0.00059 0.02160 0.02570 0.04747 -2.58476 D118 -0.52954 0.00041 0.02514 0.00817 0.03358 -0.49596 D119 1.51201 0.00188 0.02001 0.04596 0.06613 1.57814 D120 -1.90108 -0.00027 0.02604 -0.14144 -0.11567 -2.01675 D121 0.07554 -0.00047 0.02449 -0.12610 -0.10156 -0.02602 D122 2.21690 -0.00108 0.02578 -0.14844 -0.12248 2.09442 D123 0.19174 -0.00115 0.03075 -0.15739 -0.12696 0.06478 D124 2.16836 -0.00135 0.02920 -0.14205 -0.11285 2.05551 D125 -1.97346 -0.00196 0.03050 -0.16439 -0.13377 -2.10724 D126 2.24090 0.00136 0.02507 -0.11557 -0.09066 2.15024 D127 -2.06566 0.00115 0.02352 -0.10023 -0.07655 -2.14221 D128 0.07570 0.00054 0.02482 -0.12257 -0.09747 -0.02177 D129 -2.58142 -0.00084 0.02476 -0.07119 -0.04605 -2.62747 D130 -0.59683 -0.00032 0.02242 -0.05578 -0.03326 -0.63009 D131 1.54361 -0.00039 0.02419 -0.07011 -0.04592 1.49769 D132 0.72182 -0.00158 0.00551 -0.16675 -0.16118 0.56064 D133 2.70641 -0.00106 0.00318 -0.15133 -0.14839 2.55803 D134 -1.43633 -0.00112 0.00494 -0.16567 -0.16105 -1.59738 D135 -2.35562 -0.00217 0.01088 -0.03785 -0.02623 -2.38186 D136 -0.32800 -0.00243 0.01209 -0.04476 -0.03214 -0.36013 D137 1.78923 -0.00190 0.01164 -0.04340 -0.03207 1.75716 D138 0.81163 -0.00033 0.00798 -0.04224 -0.03279 0.77884 D139 2.83926 -0.00058 0.00919 -0.04915 -0.03869 2.80056 D140 -1.32671 -0.00006 0.00875 -0.04778 -0.03863 -1.36533 D141 3.05895 0.00040 -0.00144 0.01197 0.01053 3.06948 D142 -1.28635 -0.00055 -0.00266 0.01346 0.01080 -1.27555 D143 1.14161 0.00087 -0.00012 0.00683 0.00671 1.14833 D144 -3.11696 0.00012 0.00350 -0.01856 -0.01506 -3.13203 D145 -1.03103 -0.00010 0.00304 -0.01946 -0.01642 -1.04745 D146 1.08747 -0.00004 0.00324 -0.01802 -0.01478 1.07269 D147 -0.82535 0.00023 -0.00523 0.03399 0.02876 -0.79659 D148 1.29416 0.00018 -0.00514 0.03418 0.02904 1.32319 D149 -2.91617 0.00001 -0.00555 0.03323 0.02768 -2.88849 Item Value Threshold Converged? Maximum Force 0.018137 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.480204 0.001800 NO RMS Displacement 0.089856 0.001200 NO Predicted change in Energy=-2.763408D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:19:36 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.302603 14.313304 -0.203152 2 8 0 21.455531 13.946993 0.665318 3 8 0 18.908348 13.701801 0.120814 4 8 0 19.981338 15.924281 -0.261857 5 6 0 20.779901 16.800959 -1.093309 6 1 0 20.630696 16.490672 -2.131107 7 1 0 21.840404 16.699932 -0.838919 8 6 0 20.390120 18.269190 -0.927397 9 1 0 20.851028 18.838406 -1.740892 10 8 0 18.941162 18.414960 -1.068857 11 6 0 18.382457 18.903823 0.112031 12 1 0 17.989517 19.918208 -0.010467 13 7 0 17.192099 18.046539 0.424289 14 6 0 17.209695 16.692173 0.419815 15 1 0 18.091907 16.125331 0.133533 16 7 0 16.020576 16.189337 0.763868 17 6 0 15.185055 17.278130 0.984097 18 6 0 13.778640 17.374627 1.173398 19 8 0 12.921840 16.477600 1.190910 20 7 0 13.378545 18.720725 1.304024 21 1 0 12.380235 18.844381 1.437452 22 6 0 14.208570 19.817021 1.158644 23 7 0 13.660680 21.042901 1.313214 24 1 0 14.262267 21.841884 1.170531 25 1 0 12.681240 21.196212 1.493553 26 7 0 15.491457 19.713975 0.878113 27 6 0 15.927417 18.445775 0.779621 28 6 0 20.731673 18.960790 0.419888 29 1 0 21.603910 18.501310 0.896709 30 6 0 19.439684 18.793128 1.218660 31 1 0 19.403452 17.795109 1.667122 32 1 0 19.333187 19.555103 1.993941 33 8 0 20.919265 20.346191 0.246928 34 78 0 15.781666 14.181484 1.119409 35 7 0 17.525184 14.264329 2.215005 36 7 0 13.974665 14.167976 0.018379 37 7 0 15.699260 12.104754 1.470475 38 1 0 15.447536 11.604785 0.615582 39 1 0 16.630992 11.764972 1.721946 40 1 0 15.054230 11.817035 2.208867 41 1 0 13.318022 13.459265 0.349662 42 1 0 13.513357 15.083384 0.217069 43 1 0 14.094871 14.038383 -0.987134 44 1 0 17.616351 15.155587 2.703227 45 1 0 17.602304 13.545533 2.936278 46 1 0 18.364124 14.101077 1.423295 47 15 0 22.339102 20.752024 -0.602951 48 8 0 21.980877 20.944709 -2.050138 49 8 0 23.403994 19.777405 -0.180050 50 8 0 22.507353 22.209059 0.164945 51 6 0 23.683663 22.933703 -0.169171 52 1 0 23.670742 23.862141 0.412261 53 1 0 24.586213 22.360974 0.081908 54 1 0 23.707460 23.183020 -1.239070 55 8 0 20.577188 14.021111 -1.783605 56 6 0 21.446493 12.944189 -2.148237 57 1 0 22.356641 12.955479 -1.541991 58 1 0 20.940078 11.978077 -2.023983 59 1 0 21.697031 13.085288 -3.203241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1220972 0.0556519 0.0402907 Leave Link 202 at Mon Dec 8 19:19:36 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4611.9350698207 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:19:36 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 14849 LenP2D= 49080. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.31D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 560 561 562 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:19:37 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:19:37 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.099797 0.095899 -0.185305 Rot= 0.999994 -0.003132 -0.000569 0.001540 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31945078545 Leave Link 401 at Mon Dec 8 19:19:38 2025, MaxMem= 4026531840 cpu: 34.3 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.43110424463 DIIS: error= 3.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.43110424463 IErMin= 1 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 2.10D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.694 Goal= None Shift= 0.000 GapD= 1.694 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.36D-04 MaxDP=1.84D-02 OVMax= 2.71D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-04 CP: 1.00D+00 E= -2465.45782176752 Delta-E= -0.026717522888 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.45782176752 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 2.10D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.355D-01 0.964D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.350D-01 0.965D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=1.50D-02 DE=-2.67D-02 OVMax= 1.50D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 9.76D-01 E= -2465.45628050575 Delta-E= 0.001541261768 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.45782176752 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.286D-01 0.651D+00 0.378D+00 Coeff-En: 0.000D+00 0.684D+00 0.316D+00 Coeff: -0.482D-02 0.678D+00 0.327D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.46D-05 MaxDP=9.52D-03 DE= 1.54D-03 OVMax= 8.71D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 1.04D+00 5.06D-01 E= -2465.45891963612 Delta-E= -0.002639130364 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.45891963612 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.140D-01 0.227D+00 0.788D-01 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D-01 0.227D+00 0.787D-01 0.709D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.32D-03 DE=-2.64D-03 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.05D+00 4.61D-01 8.58D-01 E= -2465.45894755574 Delta-E= -0.000027919625 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.45894755574 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-06 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.443D-02 0.537D-01 0.180D-03 0.413D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.735D-01 0.927D+00 Coeff: -0.442D-02 0.536D-01 0.180D-03 0.412D+00 0.538D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=6.06D-04 DE=-2.79D-05 OVMax= 6.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.98D-06 CP: 1.00D+00 1.05D+00 4.62D-01 9.44D-01 7.47D-01 E= -2465.45895437110 Delta-E= -0.000006815359 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.45895437110 IErMin= 6 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 9.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-03 0.116D-02-0.102D-01 0.151D+00 0.327D+00 0.531D+00 Coeff: -0.765D-03 0.116D-02-0.102D-01 0.151D+00 0.327D+00 0.531D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=1.89D-04 DE=-6.82D-06 OVMax= 3.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.05D+00 4.65D-01 9.69D-01 8.16D-01 CP: 6.76D-01 E= -2465.45895550865 Delta-E= -0.000001137554 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.45895550865 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.753D-02-0.630D-02 0.329D-01 0.124D+00 0.313D+00 Coeff-Com: 0.544D+00 Coeff: 0.161D-03-0.753D-02-0.630D-02 0.329D-01 0.124D+00 0.313D+00 Coeff: 0.544D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=7.54D-05 DE=-1.14D-06 OVMax= 1.40D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.85D-07 CP: 1.00D+00 1.05D+00 4.66D-01 9.78D-01 8.30D-01 CP: 7.80D-01 8.06D-01 E= -2465.45895566423 Delta-E= -0.000000155579 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.45895566423 IErMin= 8 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.464D-02-0.227D-02-0.122D-02 0.291D-01 0.110D+00 Coeff-Com: 0.315D+00 0.554D+00 Coeff: 0.194D-03-0.464D-02-0.227D-02-0.122D-02 0.291D-01 0.110D+00 Coeff: 0.315D+00 0.554D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.67D-05 DE=-1.56D-07 OVMax= 6.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.05D+00 4.66D-01 9.80D-01 8.44D-01 CP: 7.93D-01 9.17D-01 7.83D-01 E= -2465.45895568742 Delta-E= -0.000000023185 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.45895568742 IErMin= 9 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-04-0.125D-02-0.958D-04-0.700D-02-0.694D-02 0.306D-02 Coeff-Com: 0.795D-01 0.328D+00 0.605D+00 Coeff: 0.831D-04-0.125D-02-0.958D-04-0.700D-02-0.694D-02 0.306D-02 Coeff: 0.795D-01 0.328D+00 0.605D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=2.02D-05 DE=-2.32D-08 OVMax= 2.66D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.05D+00 4.67D-01 9.82D-01 8.49D-01 CP: 8.08D-01 9.46D-01 9.17D-01 7.81D-01 E= -2465.45895569193 Delta-E= -0.000000004515 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.45895569193 IErMin=10 ErrMin= 9.71D-07 ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-05 0.405D-03 0.524D-03-0.421D-02-0.121D-01-0.261D-01 Coeff-Com: -0.296D-01 0.702D-01 0.397D+00 0.604D+00 Coeff: 0.572D-05 0.405D-03 0.524D-03-0.421D-02-0.121D-01-0.261D-01 Coeff: -0.296D-01 0.702D-01 0.397D+00 0.604D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=9.77D-06 DE=-4.51D-09 OVMax= 1.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.05D+00 4.67D-01 9.83D-01 8.51D-01 CP: 8.13D-01 9.72D-01 9.56D-01 9.18D-01 6.98D-01 E= -2465.45895569301 Delta-E= -0.000000001075 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.45895569301 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05 0.306D-03 0.272D-03-0.162D-02-0.569D-02-0.135D-01 Coeff-Com: -0.207D-01 0.120D-01 0.161D+00 0.306D+00 0.561D+00 Coeff: -0.305D-05 0.306D-03 0.272D-03-0.162D-02-0.569D-02-0.135D-01 Coeff: -0.207D-01 0.120D-01 0.161D+00 0.306D+00 0.561D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=1.58D-06 DE=-1.08D-09 OVMax= 1.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.05D+00 4.67D-01 9.83D-01 8.51D-01 CP: 8.13D-01 9.74D-01 9.65D-01 9.31D-01 7.37D-01 CP: 7.80D-01 E= -2465.45895569294 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.45895569301 IErMin=12 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 5.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-05 0.118D-03 0.828D-04-0.375D-03-0.164D-02-0.416D-02 Coeff-Com: -0.765D-02-0.232D-02 0.401D-01 0.939D-01 0.314D+00 0.568D+00 Coeff: -0.229D-05 0.118D-03 0.828D-04-0.375D-03-0.164D-02-0.416D-02 Coeff: -0.765D-02-0.232D-02 0.401D-01 0.939D-01 0.314D+00 0.568D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=5.34D-07 DE= 6.46D-11 OVMax= 7.58D-07 SCF Done: E(RB3LYP) = -2465.45895569 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0386 KE= 2.373756995926D+03 PE=-1.499423239290D+04 EE= 5.543081371458D+03 Leave Link 502 at Mon Dec 8 19:20:10 2025, MaxMem= 4026531840 cpu: 759.8 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:20:10 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= 19306 NPrTT= 120500 LenC2= 14849 LenP2D= 49080. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:20:10 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:20:10 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:20:19 2025, MaxMem= 4026531840 cpu: 205.4 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.34243887D+01-6.15044281D+00 3.44172590D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003030455 -0.009290496 0.001310200 2 8 0.000517272 0.001601902 -0.000054404 3 8 0.000118583 0.008102661 0.011091454 4 8 0.002103131 0.004179981 -0.000220474 5 6 0.001470640 0.001850356 -0.001280526 6 1 0.000597168 0.000985776 -0.000060544 7 1 0.000379292 -0.000536449 -0.000467051 8 6 -0.002000753 -0.002934075 0.002624274 9 1 0.000230844 -0.000039735 -0.000008601 10 8 -0.000798559 0.001144576 0.000561482 11 6 0.000347562 -0.002022927 0.000034989 12 1 -0.000451294 -0.000882607 0.000034224 13 7 -0.002936916 0.001757777 0.001319476 14 6 -0.004836235 -0.000093364 -0.001619466 15 1 0.000572890 0.000141272 0.000503560 16 7 0.004182277 -0.004415636 -0.001799706 17 6 -0.000720126 0.000710763 -0.000692140 18 6 0.000815940 0.000851005 -0.000408864 19 8 -0.000769444 -0.000371623 0.000120039 20 7 0.000208531 0.000291241 0.000215515 21 1 0.000246875 -0.000136742 -0.000035634 22 6 0.002366928 -0.000574856 -0.000339407 23 7 -0.000752824 0.001315124 0.000465214 24 1 -0.000178128 -0.000263187 -0.000072917 25 1 0.000411912 -0.000080197 -0.000197809 26 7 -0.002191527 0.001480717 0.000413982 27 6 -0.000031120 -0.000598539 -0.001031501 28 6 0.000954257 0.000958017 0.000227306 29 1 0.000267538 -0.000016642 -0.000132875 30 6 0.001325169 -0.000840651 -0.001190987 31 1 -0.000081915 -0.000224534 0.000519860 32 1 0.000180784 -0.000060875 -0.000619612 33 8 0.000563803 -0.000208630 -0.000505020 34 78 -0.002134370 0.004668774 0.002311720 35 7 0.011675578 -0.003063477 -0.007515132 36 7 -0.001664657 0.001931875 0.002619242 37 7 0.001751511 -0.000613208 -0.002595219 38 1 -0.000125556 -0.000825958 0.000418162 39 1 0.000114728 -0.000169889 -0.000560225 40 1 -0.000083968 0.000829935 0.000019913 41 1 0.000146859 -0.000098814 -0.001499991 42 1 0.000894075 -0.003974522 0.000542756 43 1 0.001023549 0.001551383 -0.000322607 44 1 0.001514399 0.000768996 -0.001195738 45 1 0.000645431 -0.000019207 0.000231744 46 1 -0.012336943 -0.002691051 0.000229985 47 15 0.002055147 -0.002607718 -0.003408071 48 8 -0.001058497 0.000631261 0.000986090 49 8 -0.000922080 0.000638439 0.001586128 50 8 0.000404534 0.001050713 0.001046250 51 6 -0.001450342 -0.000830339 -0.000332818 52 1 0.000148376 0.000008699 0.000097552 53 1 -0.000085485 0.000041910 -0.000005054 54 1 0.000049073 -0.000095109 0.000109300 55 8 0.000769082 -0.000500783 -0.002300216 56 6 -0.000280167 0.001480256 0.000452625 57 1 -0.000112969 -0.000065525 0.000113518 58 1 0.000063890 0.000253852 -0.000021927 59 1 -0.000083296 -0.000079895 0.000287975 ------------------------------------------------------------------- Cartesian Forces: Max 0.012336943 RMS 0.002311054 Leave Link 716 at Mon Dec 8 19:20:19 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 0.049172094 RMS 0.006842980 Search for a local minimum. Step number 19 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68430D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 1.21D-03 DEPred=-2.76D-03 R=-4.38D-01 Trust test=-4.38D-01 RLast= 5.33D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00230 0.00236 0.00307 0.00422 Eigenvalues --- 0.00596 0.00649 0.00672 0.00827 0.00956 Eigenvalues --- 0.01071 0.01140 0.01176 0.01413 0.01558 Eigenvalues --- 0.01676 0.01837 0.01884 0.02042 0.02082 Eigenvalues --- 0.02229 0.02337 0.02405 0.02622 0.02765 Eigenvalues --- 0.02783 0.02890 0.03089 0.03175 0.03227 Eigenvalues --- 0.03412 0.03567 0.03688 0.03861 0.03930 Eigenvalues --- 0.03960 0.04010 0.04171 0.04462 0.04724 Eigenvalues --- 0.04888 0.05095 0.05346 0.05604 0.05849 Eigenvalues --- 0.05970 0.06389 0.06494 0.06694 0.07326 Eigenvalues --- 0.08054 0.08389 0.09418 0.09796 0.09865 Eigenvalues --- 0.10233 0.10307 0.11060 0.11558 0.11701 Eigenvalues --- 0.11893 0.13746 0.14124 0.14572 0.14640 Eigenvalues --- 0.15202 0.15523 0.15653 0.15703 0.15850 Eigenvalues --- 0.15945 0.15988 0.15990 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.16025 0.16073 0.16135 0.16347 Eigenvalues --- 0.16541 0.16703 0.16979 0.17341 0.17806 Eigenvalues --- 0.18332 0.18538 0.19707 0.20481 0.20680 Eigenvalues --- 0.21818 0.23286 0.23516 0.23887 0.24339 Eigenvalues --- 0.24670 0.24806 0.24852 0.24950 0.24982 Eigenvalues --- 0.25003 0.25015 0.25025 0.25151 0.26037 Eigenvalues --- 0.27331 0.28439 0.28596 0.31099 0.32435 Eigenvalues --- 0.33206 0.33488 0.34176 0.34180 0.34197 Eigenvalues --- 0.34277 0.34312 0.34338 0.34366 0.34397 Eigenvalues --- 0.34586 0.34589 0.34654 0.34725 0.34895 Eigenvalues --- 0.35052 0.35468 0.35960 0.36316 0.37450 Eigenvalues --- 0.37865 0.39600 0.40907 0.41827 0.42891 Eigenvalues --- 0.42992 0.43225 0.43310 0.43470 0.43518 Eigenvalues --- 0.43652 0.43732 0.43786 0.43972 0.44297 Eigenvalues --- 0.44440 0.45525 0.46432 0.49021 0.49595 Eigenvalues --- 0.50588 0.51605 0.53239 0.54730 0.57776 Eigenvalues --- 0.59073 0.61806 0.62891 0.65523 0.66283 Eigenvalues --- 0.67543 0.71641 0.93223 1.42316 2.13091 Eigenvalues --- 10.20858 RFO step: Lambda=-2.80681117D-03 EMin= 1.13321318D-03 Quartic linear search produced a step of -0.61399. Iteration 1 RMS(Cart)= 0.07195516 RMS(Int)= 0.00153630 Iteration 2 RMS(Cart)= 0.00284884 RMS(Int)= 0.00012188 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00012185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012185 ITry= 1 IFail=0 DXMaxC= 3.64D-01 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 2.81415 -0.00003 -0.00160 -0.00121 -0.00281 2.81134 R2 2.94145 -0.00098 -0.00441 0.00380 -0.00061 2.94083 R3 3.10623 -0.00148 -0.00219 0.00265 0.00046 3.10669 R4 3.08124 0.00129 0.00215 0.00333 0.00548 3.08672 R5 2.73689 0.00265 -0.00387 0.00224 -0.00163 2.73526 R6 2.06626 -0.00030 0.00037 -0.00079 -0.00042 2.06584 R7 2.06974 0.00031 -0.00016 0.00125 0.00110 2.07083 R8 2.88773 -0.00799 -0.00263 -0.01300 -0.01563 2.87211 R9 2.06855 0.00008 -0.00030 0.00022 -0.00009 2.06847 R10 2.76491 0.00033 0.00023 0.00429 0.00447 2.76938 R11 2.93373 -0.00615 -0.00198 -0.00378 -0.00577 2.92796 R12 2.63590 -0.00819 -0.00112 -0.00369 -0.00485 2.63105 R13 2.06870 -0.00066 0.00007 -0.00173 -0.00166 2.06704 R14 2.83421 0.00052 0.00223 -0.00376 -0.00153 2.83268 R15 2.89974 0.00256 0.00052 -0.00188 -0.00137 2.89837 R16 2.55961 0.00060 0.00071 -0.00240 -0.00166 2.55795 R17 2.59455 -0.00227 -0.00133 -0.00180 -0.00314 2.59142 R18 2.05413 0.00026 -0.00025 0.00002 -0.00023 2.05390 R19 2.52490 -0.00564 -0.00058 -0.00732 -0.00787 2.51703 R20 2.62670 0.00543 0.00230 0.00594 0.00823 2.63493 R21 3.87968 0.00021 0.00836 -0.02867 -0.02031 3.85937 R22 2.68790 0.00004 0.00052 -0.00227 -0.00176 2.68614 R23 2.64312 0.00226 -0.00021 0.00155 0.00131 2.64443 R24 2.34438 0.00080 -0.00028 0.00197 0.00169 2.34607 R25 2.66520 0.00062 0.00138 -0.00082 0.00055 2.66575 R26 1.91760 -0.00026 -0.00024 -0.00061 -0.00085 1.91674 R27 2.61298 0.00016 -0.00095 0.00232 0.00138 2.61436 R28 2.55418 0.00111 0.00126 0.00144 0.00270 2.55688 R29 2.48922 -0.00222 -0.00197 -0.00296 -0.00493 2.48429 R30 1.90913 -0.00030 -0.00039 -0.00028 -0.00067 1.90846 R31 1.90415 -0.00045 -0.00050 -0.00065 -0.00116 1.90300 R32 2.54103 0.00128 0.00062 0.00297 0.00360 2.54462 R33 2.06947 0.00016 -0.00044 0.00112 0.00067 2.07014 R34 2.88787 0.00232 0.00025 -0.00156 -0.00121 2.88666 R35 2.66206 -0.00134 -0.00002 -0.00426 -0.00428 2.65778 R36 2.06877 0.00042 -0.00079 0.00332 0.00253 2.07130 R37 2.06405 -0.00050 -0.00001 -0.00156 -0.00157 2.06248 R38 3.21971 -0.00103 -0.00265 0.00705 0.00441 3.22412 R39 3.89442 -0.00332 0.00085 -0.00153 -0.00068 3.89374 R40 3.99877 -0.00103 -0.00208 0.00608 0.00399 4.00276 R41 3.98318 0.00027 -0.00025 0.00410 0.00385 3.98703 R42 1.92809 0.00023 0.00022 -0.00075 -0.00053 1.92756 R43 1.92979 0.00023 -0.00028 0.00110 0.00082 1.93060 R44 2.20157 -0.00866 -0.01469 0.01728 0.00259 2.20416 R45 1.93011 -0.00051 0.00005 -0.00085 -0.00081 1.92931 R46 1.97316 -0.00378 -0.00607 0.00151 -0.00456 1.96860 R47 1.92928 0.00024 0.00017 -0.00024 -0.00007 1.92921 R48 1.93101 0.00009 0.00018 -0.00060 -0.00042 1.93059 R49 1.93345 0.00002 -0.00017 0.00010 -0.00007 1.93338 R50 1.93092 -0.00017 0.00022 -0.00035 -0.00013 1.93078 R51 2.84076 -0.00062 -0.00099 -0.00164 -0.00263 2.83813 R52 2.84259 -0.00062 0.00013 -0.00211 -0.00198 2.84061 R53 3.12858 0.00048 -0.00052 0.00749 0.00697 3.13555 R54 2.68610 -0.00152 -0.00155 -0.00276 -0.00432 2.68179 R55 2.07029 0.00006 -0.00026 0.00112 0.00086 2.07115 R56 2.07496 -0.00009 -0.00032 0.00062 0.00031 2.07527 R57 2.07647 -0.00013 -0.00030 0.00065 0.00035 2.07682 R58 2.70463 -0.00166 -0.00126 -0.00472 -0.00598 2.69865 R59 2.06667 -0.00003 -0.00001 0.00007 0.00006 2.06672 R60 2.07463 -0.00025 -0.00008 -0.00000 -0.00009 2.07454 R61 2.06639 -0.00031 -0.00054 -0.00021 -0.00075 2.06564 A1 2.06629 -0.00270 0.00472 0.00730 0.01197 2.07826 A2 1.99678 -0.00267 0.00398 -0.00499 -0.00101 1.99577 A3 1.97232 0.00198 -0.00160 0.00489 0.00326 1.97557 A4 1.78994 -0.01359 -0.00910 -0.00717 -0.01628 1.77366 A5 1.85687 0.01344 0.00242 0.00099 0.00336 1.86022 A6 1.74561 0.00429 -0.00196 -0.00334 -0.00531 1.74030 A7 2.10132 0.04375 0.01195 0.01844 0.03039 2.13171 A8 1.87326 0.02359 0.00318 0.01736 0.02040 1.89366 A9 1.92272 0.00783 0.00018 0.01645 0.01656 1.93928 A10 1.95910 -0.04917 -0.01166 -0.03717 -0.04879 1.91031 A11 1.90329 -0.00473 0.00100 -0.00468 -0.00385 1.89944 A12 1.91867 0.01289 0.00194 0.00292 0.00494 1.92361 A13 1.88640 0.01033 0.00552 0.00565 0.01125 1.89764 A14 1.88761 0.01558 0.00409 -0.00554 -0.00160 1.88600 A15 1.91541 0.00565 0.00098 0.00666 0.00776 1.92317 A16 2.05571 -0.02885 -0.00995 0.00297 -0.00700 2.04871 A17 1.86850 -0.00801 -0.00132 -0.00075 -0.00195 1.86655 A18 1.89722 0.00722 0.00659 -0.01491 -0.00832 1.88890 A19 1.83113 0.00913 0.00002 0.01160 0.01147 1.84260 A20 1.92808 -0.00452 -0.00112 -0.00865 -0.01034 1.91774 A21 1.95390 0.01266 0.00190 -0.00351 -0.00145 1.95245 A22 1.86903 -0.02189 0.00378 0.00625 0.01011 1.87914 A23 1.88525 -0.00169 -0.00084 -0.00322 -0.00432 1.88093 A24 1.84218 -0.00040 -0.00754 -0.00220 -0.00982 1.83236 A25 1.97670 -0.01017 -0.00764 0.00643 -0.00127 1.97543 A26 1.93419 0.02127 0.01118 -0.00369 0.00770 1.94189 A27 2.16585 -0.01050 0.00178 -0.01291 -0.01114 2.15471 A28 2.23794 0.00978 -0.00185 0.01121 0.00936 2.24730 A29 1.87924 0.00079 0.00003 0.00178 0.00182 1.88106 A30 2.13275 -0.00245 -0.00162 -0.00721 -0.00903 2.12372 A31 1.94324 0.00396 0.00194 0.00260 0.00440 1.94764 A32 2.20666 -0.00165 -0.00073 0.00609 0.00515 2.21182 A33 1.85560 -0.00396 -0.00308 -0.00170 -0.00475 1.85085 A34 2.11322 -0.00602 0.00343 -0.01207 -0.00864 2.10459 A35 2.30323 0.01014 0.00078 0.01341 0.01418 2.31742 A36 2.30310 -0.00010 0.00107 0.00168 0.00279 2.30589 A37 1.88780 0.00198 0.00198 -0.00048 0.00147 1.88928 A38 2.08016 -0.00251 -0.00223 -0.00149 -0.00372 2.07645 A39 2.25973 0.00013 0.00214 -0.00273 -0.00056 2.25917 A40 1.93647 0.00057 0.00018 0.00030 0.00049 1.93696 A41 2.08620 -0.00072 -0.00193 0.00133 -0.00056 2.08564 A42 1.99059 -0.00053 0.00018 -0.00290 -0.00272 1.98787 A43 2.18547 0.00089 0.00058 0.00194 0.00251 2.18798 A44 2.10338 -0.00041 -0.00052 0.00065 0.00014 2.10352 A45 2.05301 0.00005 0.00015 -0.00052 -0.00037 2.05264 A46 2.14718 -0.00027 -0.00070 -0.00054 -0.00124 2.14594 A47 2.08300 0.00023 0.00055 0.00106 0.00161 2.08461 A48 2.04852 -0.00004 -0.00015 -0.00038 -0.00052 2.04800 A49 2.15613 -0.00000 0.00076 -0.00179 -0.00102 2.15511 A50 2.07574 0.00003 -0.00020 0.00147 0.00127 2.07701 A51 1.98793 -0.00036 0.00019 -0.00169 -0.00149 1.98644 A52 1.85874 -0.00266 -0.00090 -0.00234 -0.00329 1.85545 A53 2.20415 0.00117 -0.00063 0.00042 -0.00021 2.20394 A54 2.22001 0.00155 0.00157 0.00213 0.00370 2.22372 A55 1.94570 0.00212 -0.00039 0.00260 0.00229 1.94799 A56 1.79131 -0.01134 -0.00089 -0.00757 -0.00855 1.78277 A57 1.93999 0.00354 0.00177 -0.00968 -0.00790 1.93208 A58 1.98205 -0.00064 -0.00079 0.00407 0.00332 1.98537 A59 1.93909 -0.00223 -0.00041 0.00190 0.00144 1.94053 A60 1.85944 0.00841 0.00079 0.00796 0.00870 1.86814 A61 1.76973 0.00400 -0.00270 0.00239 -0.00065 1.76908 A62 1.91600 0.00082 0.00448 -0.00107 0.00343 1.91943 A63 1.97620 -0.00308 -0.00145 -0.00461 -0.00595 1.97025 A64 1.91997 -0.00323 -0.00075 0.00979 0.00919 1.92916 A65 1.95724 0.00087 -0.00001 -0.00825 -0.00826 1.94899 A66 1.91982 0.00070 0.00033 0.00214 0.00245 1.92227 A67 1.98938 -0.00144 -0.00231 -0.00243 -0.00474 1.98464 A68 1.52508 0.00486 0.01313 -0.00549 0.00740 1.53248 A69 1.58630 -0.00176 0.00127 -0.00022 0.00083 1.58713 A70 1.55493 -0.00454 -0.00118 -0.00688 -0.00820 1.54674 A71 1.61780 0.00115 -0.01117 0.01248 0.00118 1.61898 A72 1.94453 0.00259 0.00533 -0.00217 0.00315 1.94768 A73 1.99444 0.00263 0.00580 -0.00265 0.00319 1.99763 A74 1.81555 -0.01336 -0.01145 0.00282 -0.00862 1.80693 A75 1.84433 -0.00172 0.00022 0.00443 0.00466 1.84899 A76 1.96410 0.00529 0.01309 -0.01864 -0.00560 1.95850 A77 1.90389 0.00512 -0.01285 0.01563 0.00285 1.90673 A78 1.96564 0.00171 -0.00373 0.01038 0.00662 1.97227 A79 1.84696 -0.00036 0.00579 -0.00528 0.00060 1.84756 A80 1.99624 -0.00117 0.00093 -0.00564 -0.00477 1.99148 A81 1.83648 -0.00127 -0.00784 0.00503 -0.00269 1.83379 A82 1.88291 0.00062 0.00177 -0.00056 0.00108 1.88399 A83 1.92913 0.00043 0.00239 -0.00327 -0.00083 1.92830 A84 1.93088 0.00176 0.00150 -0.00012 0.00116 1.93204 A85 1.90979 0.00007 0.00677 -0.01112 -0.00415 1.90564 A86 2.00696 -0.00162 -0.00533 0.00639 0.00109 2.00805 A87 1.84156 -0.00057 -0.00105 0.00174 0.00058 1.84215 A88 1.88735 -0.00015 -0.00061 -0.00015 -0.00099 1.88636 A89 1.87942 0.00056 -0.00110 0.00308 0.00234 1.88176 A90 1.88826 -0.00062 0.00034 -0.00611 -0.00580 1.88246 A91 1.87065 -0.00063 -0.00140 -0.00318 -0.00461 1.86603 A92 1.63379 -0.00166 -0.00151 -0.00712 -0.00867 1.62512 A93 2.12046 0.00218 0.00176 0.01753 0.01929 2.13975 A94 1.93685 -0.00006 0.00057 -0.00356 -0.00303 1.93382 A95 1.94752 -0.00028 -0.00069 -0.00425 -0.00497 1.94254 A96 2.00837 -0.00120 -0.00189 -0.00578 -0.00767 2.00070 A97 1.87290 0.00017 -0.00062 0.00422 0.00360 1.87649 A98 1.93968 -0.00011 -0.00127 0.00297 0.00170 1.94137 A99 1.94171 0.00004 -0.00077 0.00381 0.00304 1.94475 A100 1.90750 -0.00011 0.00160 -0.00602 -0.00442 1.90308 A101 1.90152 0.00007 0.00082 -0.00246 -0.00165 1.89987 A102 1.89990 -0.00004 0.00032 -0.00275 -0.00243 1.89746 A103 2.07610 -0.00131 -0.00295 -0.00524 -0.00819 2.06791 A104 1.93530 -0.00004 -0.00077 0.00285 0.00207 1.93737 A105 1.93173 -0.00014 0.00125 -0.00158 -0.00032 1.93141 A106 1.86280 0.00011 -0.00018 0.00183 0.00165 1.86445 A107 1.90735 -0.00003 -0.00039 -0.00126 -0.00165 1.90570 A108 1.92072 0.00011 -0.00010 0.00082 0.00072 1.92143 A109 1.90544 -0.00000 0.00021 -0.00267 -0.00246 1.90299 A110 3.20411 -0.00061 -0.00989 0.01225 0.00201 3.20611 A111 3.17273 -0.00339 -0.01234 0.00559 -0.00702 3.16571 A112 3.09507 -0.00179 -0.07069 -0.01233 -0.08301 3.01206 A113 3.12249 0.00681 -0.00403 0.00788 0.00413 3.12662 D1 1.37571 -0.00411 -0.03389 0.02637 -0.00752 1.36818 D2 -2.64740 -0.01983 -0.03223 0.02689 -0.00535 -2.65275 D3 -0.73722 -0.00793 -0.03262 0.02504 -0.00757 -0.74479 D4 0.52754 0.00245 0.01757 -0.01877 -0.00116 0.52638 D5 -1.76849 -0.00662 0.01049 -0.03307 -0.02261 -1.79110 D6 2.65796 0.00285 0.02034 -0.02441 -0.00408 2.65388 D7 1.10709 0.00454 -0.01808 0.01303 -0.00480 1.10230 D8 -0.96302 -0.00801 -0.02127 -0.00070 -0.02219 -0.98521 D9 -3.06606 0.00626 -0.02065 0.00556 -0.01513 -3.08119 D10 -2.90808 -0.01305 0.00130 -0.01480 -0.01353 -2.92161 D11 -0.87539 -0.01074 0.00259 -0.01519 -0.01253 -0.88792 D12 1.21696 -0.01461 -0.00364 0.00788 0.00413 1.22109 D13 -0.82442 -0.00645 -0.00091 -0.01500 -0.01588 -0.84030 D14 1.20827 -0.00415 0.00038 -0.01539 -0.01488 1.19339 D15 -2.98257 -0.00801 -0.00584 0.00768 0.00178 -2.98079 D16 1.25118 0.00137 0.00476 -0.01563 -0.01088 1.24030 D17 -2.99931 0.00368 0.00605 -0.01602 -0.00988 -3.00920 D18 -0.90697 -0.00019 -0.00017 0.00706 0.00678 -0.90019 D19 2.05783 -0.03171 -0.00822 0.05501 0.04688 2.10471 D20 -2.18066 -0.01472 -0.00358 0.05153 0.04799 -2.13267 D21 -0.16666 -0.00580 0.00334 0.03969 0.04301 -0.12365 D22 0.48140 0.00363 0.00618 -0.03871 -0.03249 0.44891 D23 -1.64619 0.01016 0.00785 -0.04030 -0.03244 -1.67863 D24 2.65519 0.00492 0.00667 -0.04151 -0.03480 2.62039 D25 -1.67192 -0.00199 0.00256 -0.02069 -0.01819 -1.69010 D26 2.48368 0.00454 0.00423 -0.02228 -0.01814 2.46554 D27 0.50188 -0.00070 0.00305 -0.02349 -0.02049 0.48138 D28 2.61730 -0.00051 0.00110 -0.01890 -0.01782 2.59948 D29 0.48972 0.00602 0.00278 -0.02049 -0.01777 0.47194 D30 -1.49209 0.00078 0.00160 -0.02170 -0.02013 -1.51221 D31 1.95771 -0.00456 -0.01723 -0.04106 -0.05814 1.89958 D32 -2.31433 -0.01125 -0.02305 -0.04187 -0.06476 -2.37909 D33 -0.23027 0.00098 -0.00816 -0.04454 -0.05242 -0.28269 D34 0.84877 -0.01849 0.01580 -0.02754 -0.01186 0.83690 D35 -2.31409 -0.01362 0.01346 -0.02200 -0.00864 -2.32273 D36 2.93332 -0.01484 0.01599 -0.02963 -0.01363 2.91969 D37 -0.22954 -0.00998 0.01365 -0.02409 -0.01041 -0.23994 D38 -1.20351 -0.01515 0.00828 -0.02534 -0.01699 -1.22050 D39 1.91682 -0.01029 0.00594 -0.01980 -0.01376 1.90305 D40 0.53106 0.00505 0.00917 0.03177 0.04104 0.57210 D41 -1.49910 0.00639 0.00958 0.01988 0.02951 -1.46959 D42 2.63115 0.00706 0.00681 0.02118 0.02800 2.65915 D43 -1.64335 -0.00299 0.01258 0.03426 0.04697 -1.59637 D44 2.60968 -0.00165 0.01299 0.02236 0.03544 2.64512 D45 0.45674 -0.00098 0.01022 0.02367 0.03394 0.49068 D46 2.57340 -0.01048 0.01961 0.03535 0.05502 2.62842 D47 0.54324 -0.00915 0.02002 0.02345 0.04349 0.58673 D48 -1.60970 -0.00848 0.01725 0.02476 0.04198 -1.56772 D49 -0.05785 0.00122 -0.00980 0.02844 0.01845 -0.03940 D50 3.11660 0.00548 0.00024 -0.01789 -0.01767 3.09892 D51 3.10128 -0.00292 -0.00784 0.02372 0.01569 3.11697 D52 -0.00746 0.00134 0.00220 -0.02261 -0.02043 -0.02790 D53 -3.12640 -0.00144 -0.00089 0.01422 0.01322 -3.11318 D54 0.03945 -0.00406 -0.00274 0.00486 0.00208 0.04153 D55 -0.00329 0.00266 -0.00290 0.01887 0.01590 0.01260 D56 -3.12063 0.00003 -0.00475 0.00951 0.00476 -3.11587 D57 0.01502 -0.00483 -0.00057 0.01647 0.01586 0.03088 D58 -2.98494 -0.00690 -0.00799 0.01731 0.00940 -2.97554 D59 -3.09201 -0.00034 0.01001 -0.03195 -0.02218 -3.11419 D60 0.19121 -0.00241 0.00260 -0.03112 -0.02863 0.16258 D61 2.95189 0.00175 0.00449 -0.00633 -0.00183 2.95006 D62 -0.01669 0.00637 -0.00128 -0.00410 -0.00536 -0.02205 D63 -0.35301 0.00204 0.01326 -0.01049 0.00275 -0.35026 D64 2.96159 0.00666 0.00749 -0.00826 -0.00078 2.96081 D65 0.78107 -0.01119 -0.00515 -0.01138 -0.01629 0.76479 D66 -2.38107 -0.00427 -0.00918 -0.00413 -0.01371 -2.39478 D67 -2.17731 -0.01197 -0.01451 -0.00796 -0.02212 -2.19943 D68 0.94373 -0.00505 -0.01854 -0.00071 -0.01954 0.92419 D69 -1.58977 -0.00300 0.03426 -0.02484 0.00963 -1.58014 D70 0.41377 -0.00318 0.01921 -0.03318 -0.01344 0.40033 D71 2.52238 -0.00293 0.03795 -0.03544 0.00196 2.52434 D72 1.74899 -0.00509 -0.01813 -0.01996 -0.03797 1.71102 D73 -2.53066 -0.00527 -0.03319 -0.02831 -0.06105 -2.59170 D74 -0.42205 -0.00502 -0.01445 -0.03057 -0.04564 -0.46769 D75 0.00212 0.00328 0.00503 -0.02132 -0.01633 -0.01421 D76 -3.09588 0.00383 -0.01026 0.00887 -0.00140 -3.09728 D77 2.95524 -0.00137 0.01166 -0.02363 -0.01200 2.94324 D78 -0.14276 -0.00082 -0.00363 0.00656 0.00293 -0.13983 D79 0.01235 -0.00558 0.00261 -0.00921 -0.00657 0.00577 D80 3.12939 -0.00293 0.00445 0.00023 0.00466 3.13405 D81 -2.98208 -0.00186 -0.00259 -0.00767 -0.01023 -2.99231 D82 0.13496 0.00079 -0.00075 0.00177 0.00100 0.13596 D83 3.13716 0.00023 0.00787 -0.01226 -0.00439 3.13277 D84 0.08845 0.00084 0.00482 -0.00833 -0.00352 0.08494 D85 0.03424 0.00070 -0.00574 0.01463 0.00886 0.04310 D86 -3.01446 0.00131 -0.00879 0.01857 0.00974 -3.00473 D87 3.13803 -0.00030 -0.00209 0.00199 -0.00011 3.13792 D88 -0.00197 -0.00016 -0.00100 0.00208 0.00106 -0.00091 D89 0.09492 0.00035 -0.00537 0.00632 0.00094 0.09586 D90 -3.04508 0.00049 -0.00428 0.00641 0.00212 -3.04297 D91 -3.10079 0.00016 -0.00150 0.00358 0.00209 -3.09871 D92 -0.04040 -0.00003 0.00473 -0.00651 -0.00178 -0.04218 D93 0.03927 0.00003 -0.00255 0.00350 0.00095 0.04022 D94 3.09967 -0.00016 0.00368 -0.00660 -0.00292 3.09675 D95 -0.02793 -0.00013 -0.00372 0.00644 0.00271 -0.02523 D96 3.11528 0.00000 -0.00261 0.00653 0.00391 3.11918 D97 3.07266 0.00281 0.00675 0.00272 0.00943 3.08210 D98 -0.03972 -0.00029 0.00455 -0.00848 -0.00392 -0.04364 D99 -0.60172 -0.00445 -0.00670 -0.00365 -0.01025 -0.61198 D100 1.42553 -0.00281 -0.00326 0.00029 -0.00292 1.42260 D101 -2.71515 -0.00362 -0.00338 0.00433 0.00104 -2.71411 D102 -2.70441 0.00055 -0.00525 -0.00406 -0.00927 -2.71368 D103 -0.67716 0.00220 -0.00182 -0.00012 -0.00194 -0.67910 D104 1.46535 0.00138 -0.00193 0.00393 0.00203 1.46738 D105 1.43846 -0.00218 -0.00480 -0.01466 -0.01946 1.41900 D106 -2.81747 -0.00054 -0.00137 -0.01072 -0.01213 -2.82960 D107 -0.67497 -0.00135 -0.00148 -0.00668 -0.00816 -0.68313 D108 -1.22338 -0.00356 -0.00431 0.01919 0.01480 -1.20858 D109 0.95414 0.00016 -0.00381 0.01683 0.01301 0.96716 D110 3.12122 0.00360 -0.00452 0.02837 0.02393 -3.13803 D111 1.66962 0.00060 0.01341 -0.01215 0.00122 1.67085 D112 -0.64505 -0.00127 0.01194 -0.02780 -0.01583 -0.66088 D113 -2.63317 -0.00024 0.01351 -0.02000 -0.00649 -2.63967 D114 0.60458 -0.00061 0.04150 -0.00053 0.04106 0.64564 D115 2.69338 0.00092 0.05003 0.00177 0.05182 2.74520 D116 -1.51570 -0.00014 0.03005 0.02126 0.05135 -1.46435 D117 -2.58476 -0.00196 -0.02914 -0.01263 -0.04176 -2.62652 D118 -0.49596 -0.00043 -0.02062 -0.01033 -0.03100 -0.52696 D119 1.57814 -0.00150 -0.04060 0.00916 -0.03147 1.54667 D120 -2.01675 -0.00300 0.07102 -0.13896 -0.06779 -2.08454 D121 -0.02602 -0.00182 0.06236 -0.12806 -0.06579 -0.09181 D122 2.09442 -0.00190 0.07520 -0.14284 -0.06775 2.02667 D123 0.06478 0.00100 0.07795 -0.13395 -0.05581 0.00897 D124 2.05551 0.00217 0.06929 -0.12305 -0.05381 2.00170 D125 -2.10724 0.00209 0.08214 -0.13783 -0.05577 -2.16301 D126 2.15024 -0.00248 0.05566 -0.11465 -0.05886 2.09139 D127 -2.14221 -0.00131 0.04700 -0.10375 -0.05686 -2.19907 D128 -0.02177 -0.00138 0.05985 -0.11853 -0.05882 -0.08059 D129 -2.62747 -0.00037 0.02827 -0.13590 -0.10776 -2.73523 D130 -0.63009 -0.00125 0.02042 -0.12780 -0.10729 -0.73738 D131 1.49769 -0.00168 0.02819 -0.13914 -0.11084 1.38685 D132 0.56064 0.00142 0.09896 -0.12357 -0.02475 0.53590 D133 2.55803 0.00054 0.09111 -0.11547 -0.02428 2.53375 D134 -1.59738 0.00011 0.09888 -0.12681 -0.02782 -1.62521 D135 -2.38186 0.00714 0.01611 -0.01680 -0.00067 -2.38252 D136 -0.36013 0.00749 0.01973 -0.02131 -0.00174 -0.36187 D137 1.75716 0.00715 0.01969 -0.02129 -0.00108 1.75607 D138 0.77884 0.00032 0.02013 -0.02468 -0.00480 0.77404 D139 2.80056 0.00068 0.02376 -0.02920 -0.00587 2.79469 D140 -1.36533 0.00033 0.02372 -0.02918 -0.00522 -1.37055 D141 3.06948 0.00022 -0.00647 0.01042 0.00396 3.07345 D142 -1.27555 -0.00119 -0.00663 -0.00011 -0.00672 -1.28227 D143 1.14833 0.00172 -0.00412 0.01797 0.01382 1.16215 D144 -3.13203 0.00013 0.00925 -0.00734 0.00192 -3.13011 D145 -1.04745 0.00004 0.01008 -0.01033 -0.00025 -1.04770 D146 1.07269 -0.00007 0.00907 -0.00914 -0.00007 1.07262 D147 -0.79659 0.00020 -0.01766 0.02649 0.00884 -0.78775 D148 1.32319 0.00004 -0.01783 0.02576 0.00793 1.33112 D149 -2.88849 0.00003 -0.01699 0.02277 0.00578 -2.88272 Item Value Threshold Converged? Maximum Force 0.049172 0.000450 NO RMS Force 0.006843 0.000300 NO Maximum Displacement 0.364155 0.001800 NO RMS Displacement 0.072394 0.001200 NO Predicted change in Energy=-2.691501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:20:19 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.370618 14.330934 -0.152263 2 8 0 21.529123 13.971622 0.709130 3 8 0 18.960316 13.781047 0.208982 4 8 0 20.079515 15.945494 -0.257907 5 6 0 20.863131 16.815083 -1.109281 6 1 0 20.719150 16.505424 -2.147771 7 1 0 21.929493 16.749961 -0.865379 8 6 0 20.406580 18.252566 -0.921778 9 1 0 20.843664 18.854867 -1.724466 10 8 0 18.950823 18.343494 -1.063789 11 6 0 18.391424 18.847017 0.107542 12 1 0 18.018260 19.866679 -0.024745 13 7 0 17.176209 18.027053 0.420394 14 6 0 17.166346 16.673520 0.410050 15 1 0 18.046481 16.098375 0.134603 16 7 0 15.979880 16.189221 0.773166 17 6 0 15.162642 17.297120 0.994235 18 6 0 13.761694 17.422535 1.199470 19 8 0 12.885750 16.542998 1.220149 20 7 0 13.388814 18.777273 1.324335 21 1 0 12.394220 18.918436 1.464533 22 6 0 14.236422 19.858981 1.164890 23 7 0 13.709664 21.096015 1.316533 24 1 0 14.322848 21.883429 1.161899 25 1 0 12.734613 21.265605 1.502571 26 7 0 15.511959 19.731121 0.873494 27 6 0 15.921736 18.452180 0.775469 28 6 0 20.736044 18.934330 0.430009 29 1 0 21.617019 18.487163 0.903276 30 6 0 19.443362 18.728244 1.217364 31 1 0 19.415216 17.723260 1.653959 32 1 0 19.323000 19.480829 1.998597 33 8 0 20.898830 20.321027 0.260791 34 78 0 15.738028 14.193423 1.132674 35 7 0 17.515759 14.246172 2.173089 36 7 0 13.896270 14.192742 0.086453 37 7 0 15.739996 12.093429 1.336307 38 1 0 15.474280 11.645195 0.457556 39 1 0 16.693026 11.775240 1.529243 40 1 0 15.133640 11.729691 2.073838 41 1 0 13.280057 13.427513 0.364003 42 1 0 13.400792 15.060194 0.381828 43 1 0 13.993854 14.165359 -0.929397 44 1 0 17.619984 15.116750 2.694313 45 1 0 17.628447 13.494948 2.856240 46 1 0 18.323383 14.132008 1.339314 47 15 0 22.302552 20.745716 -0.611039 48 8 0 21.911737 20.936601 -2.048553 49 8 0 23.386036 19.794499 -0.185817 50 8 0 22.447991 22.208155 0.159199 51 6 0 23.603943 22.951079 -0.195482 52 1 0 23.589191 23.880976 0.384430 53 1 0 24.521525 22.395963 0.040958 54 1 0 23.608338 23.200088 -1.265899 55 8 0 20.613183 13.990777 -1.731353 56 6 0 21.459900 12.891475 -2.068940 57 1 0 22.374480 12.902564 -1.469342 58 1 0 20.937877 11.938372 -1.913196 59 1 0 21.704782 12.994683 -3.129234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1212389 0.0558290 0.0402082 Leave Link 202 at Mon Dec 8 19:20:19 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4612.7740101422 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:20:19 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= 19306 NPrTT= 120500 LenC2= 14846 LenP2D= 49111. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.34D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 558 564 564 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:20:20 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:20:20 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.127533 0.118277 -0.115810 Rot= 0.999997 -0.001353 0.000310 0.001771 Ang= -0.26 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.028760 0.023698 0.069927 Rot= 0.999998 0.001785 0.000880 0.000243 Ang= 0.23 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.86D-01 Max alpha theta= 3.137 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:20:20 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.44914903795 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.44914903795 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 67.290 Goal= None Shift= 0.000 GapD= 67.290 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.86D-04 MaxDP=1.89D-02 OVMax= 2.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 1.00D+00 E= -2465.46172296950 Delta-E= -0.012573931545 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46172296950 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: -0.185D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.184D-01 0.102D+01 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=3.11D-03 DE=-1.26D-02 OVMax= 3.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.59D-05 CP: 1.00D+00 1.05D+00 E= -2465.46157931936 Delta-E= 0.000143650134 Rises=F Damp=F DIIS: error= 8.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46172296950 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 8.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 2.08D-04 IDIUse=3 WtCom= 2.52D-01 WtEn= 7.48D-01 Coeff-Com: -0.296D-01 0.635D+00 0.394D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.747D-02 0.624D+00 0.384D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=2.32D-03 DE= 1.44D-04 OVMax= 2.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 1.07D+00 4.65D-01 E= -2465.46196867427 Delta-E= -0.000389354905 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46196867427 IErMin= 4 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.120D-01 0.195D+00 0.178D+00 0.639D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.195D+00 0.178D+00 0.639D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=5.79D-04 DE=-3.89D-04 OVMax= 8.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 1.07D+00 5.00D-01 7.54D-01 E= -2465.46197531669 Delta-E= -0.000006642418 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46197531669 IErMin= 5 ErrMin= 9.00D-05 ErrMax= 9.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.262D-01 0.522D-01 0.410D+00 0.515D+00 Coeff: -0.304D-02 0.262D-01 0.522D-01 0.410D+00 0.515D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=2.67D-04 DE=-6.64D-06 OVMax= 7.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.07D+00 5.05D-01 8.46D-01 5.91D-01 E= -2465.46197853148 Delta-E= -0.000003214793 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46197853148 IErMin= 6 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03-0.656D-02 0.100D-01 0.158D+00 0.291D+00 0.548D+00 Coeff: -0.403D-03-0.656D-02 0.100D-01 0.158D+00 0.291D+00 0.548D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=9.84D-05 DE=-3.21D-06 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.44D-07 CP: 1.00D+00 1.07D+00 5.07D-01 8.60D-01 6.75D-01 CP: 6.29D-01 E= -2465.46197880381 Delta-E= -0.000000272331 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46197880381 IErMin= 7 ErrMin= 8.38D-06 ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.796D-02 0.122D-03 0.556D-01 0.132D+00 0.362D+00 Coeff-Com: 0.459D+00 Coeff: 0.115D-03-0.796D-02 0.122D-03 0.556D-01 0.132D+00 0.362D+00 Coeff: 0.459D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=3.26D-05 DE=-2.72D-07 OVMax= 8.72D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.36D-07 CP: 1.00D+00 1.07D+00 5.08D-01 8.65D-01 6.72D-01 CP: 7.20D-01 6.68D-01 E= -2465.46197886478 Delta-E= -0.000000060966 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46197886478 IErMin= 8 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-04-0.354D-02-0.936D-03 0.133D-01 0.394D-01 0.135D+00 Coeff-Com: 0.236D+00 0.581D+00 Coeff: 0.995D-04-0.354D-02-0.936D-03 0.133D-01 0.394D-01 0.135D+00 Coeff: 0.236D+00 0.581D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.38D-05 DE=-6.10D-08 OVMax= 1.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.07D+00 5.08D-01 8.66D-01 6.79D-01 CP: 7.34D-01 7.32D-01 8.51D-01 E= -2465.46197886823 Delta-E= -0.000000003449 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46197886823 IErMin= 9 ErrMin= 8.76D-07 ErrMax= 8.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-04-0.410D-03-0.604D-03-0.405D-02-0.539D-02 0.145D-02 Coeff-Com: 0.380D-01 0.349D+00 0.622D+00 Coeff: 0.358D-04-0.410D-03-0.604D-03-0.405D-02-0.539D-02 0.145D-02 Coeff: 0.380D-01 0.349D+00 0.622D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=9.62D-06 DE=-3.45D-09 OVMax= 1.19D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.07D+00 5.08D-01 8.67D-01 6.82D-01 CP: 7.45D-01 7.61D-01 9.85D-01 8.35D-01 E= -2465.46197886913 Delta-E= -0.000000000908 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46197886913 IErMin=10 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 8.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-05 0.436D-03-0.174D-03-0.477D-02-0.106D-01-0.242D-01 Coeff-Com: -0.237D-01 0.912D-01 0.353D+00 0.619D+00 Coeff: 0.244D-05 0.436D-03-0.174D-03-0.477D-02-0.106D-01-0.242D-01 Coeff: -0.237D-01 0.912D-01 0.353D+00 0.619D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=4.25D-06 DE=-9.08D-10 OVMax= 4.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.07D+00 5.09D-01 8.67D-01 6.82D-01 CP: 7.48D-01 7.76D-01 1.03D+00 9.37D-01 7.78D-01 E= -2465.46197886916 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46197886916 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-05 0.295D-03-0.308D-04-0.223D-02-0.535D-02-0.137D-01 Coeff-Com: -0.176D-01 0.128D-01 0.129D+00 0.344D+00 0.553D+00 Coeff: -0.259D-05 0.295D-03-0.308D-04-0.223D-02-0.535D-02-0.137D-01 Coeff: -0.176D-01 0.128D-01 0.129D+00 0.344D+00 0.553D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.03D-06 DE=-2.55D-11 OVMax= 1.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.78D-09 CP: 1.00D+00 1.07D+00 5.09D-01 8.67D-01 6.82D-01 CP: 7.49D-01 7.79D-01 1.04D+00 9.54D-01 8.30D-01 CP: 7.57D-01 E= -2465.46197886936 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 5.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46197886936 IErMin=12 ErrMin= 5.60D-08 ErrMax= 5.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-05 0.106D-03 0.656D-05-0.590D-03-0.154D-02-0.433D-02 Coeff-Com: -0.650D-02-0.503D-02 0.237D-01 0.107D+00 0.316D+00 0.572D+00 Coeff: -0.179D-05 0.106D-03 0.656D-05-0.590D-03-0.154D-02-0.433D-02 Coeff: -0.650D-02-0.503D-02 0.237D-01 0.107D+00 0.316D+00 0.572D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=3.15D-07 DE=-2.03D-10 OVMax= 3.75D-07 SCF Done: E(RB3LYP) = -2465.46197887 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0386 KE= 2.373864480156D+03 PE=-1.499593335225D+04 EE= 5.543832883083D+03 Leave Link 502 at Mon Dec 8 19:20:52 2025, MaxMem= 4026531840 cpu: 754.4 elap: 31.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:20:52 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= 19306 NPrTT= 120500 LenC2= 14846 LenP2D= 49111. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:20:52 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:20:52 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:21:01 2025, MaxMem= 4026531840 cpu: 205.6 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.32831713D+01-6.21134268D+00 3.16220739D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000674169 0.003609704 -0.001101349 2 8 -0.000291891 -0.001143908 0.000081787 3 8 0.000005496 0.000836984 0.000626142 4 8 0.001529928 -0.001552985 -0.000280805 5 6 -0.003056342 -0.000540425 0.001912135 6 1 -0.000602937 -0.000749891 0.000021960 7 1 -0.000394950 -0.000405590 0.000621908 8 6 0.002498387 0.000842152 -0.003475619 9 1 -0.000475448 0.000246688 -0.000470008 10 8 0.001166637 -0.000784610 0.000518942 11 6 -0.000937546 0.001082408 0.001041255 12 1 0.000119060 0.000506945 0.000478881 13 7 0.000391877 -0.000157053 -0.002190913 14 6 0.001991422 0.000768480 0.000425003 15 1 -0.000144023 -0.000351361 -0.000010177 16 7 -0.001448218 0.000646369 0.000530573 17 6 0.000688624 0.000081750 -0.000491576 18 6 -0.000580973 -0.000744634 -0.002733058 19 8 -0.000574439 0.000647315 0.002238560 20 7 -0.000052223 -0.000060575 0.000551869 21 1 -0.000137170 0.000064154 0.000021005 22 6 -0.000534767 0.000032626 0.000200847 23 7 0.000135786 -0.000445853 0.000312020 24 1 -0.000016531 0.000029075 -0.000104253 25 1 -0.000089178 0.000088646 -0.000065922 26 7 0.000467768 -0.000655048 -0.000396306 27 6 0.000044214 0.000009356 0.000829240 28 6 -0.001198478 -0.001066550 -0.000686022 29 1 -0.000265769 -0.000172822 -0.000087250 30 6 0.000331814 0.001090733 0.001233308 31 1 0.000406895 0.000727572 -0.000413660 32 1 -0.000316925 0.000121434 0.000522131 33 8 0.000724885 0.000762639 0.000237477 34 78 0.001009847 -0.001306692 -0.002312838 35 7 -0.001425608 0.001473737 0.000017641 36 7 -0.002138054 -0.001397462 0.004074632 37 7 -0.000421458 0.000063604 0.000609670 38 1 -0.000270344 -0.000274993 0.000174758 39 1 0.000241923 0.000175134 -0.000302372 40 1 0.000185898 -0.000133027 0.000235857 41 1 0.000706663 -0.001366243 -0.002002056 42 1 0.001803192 0.001587077 -0.001557674 43 1 0.000244305 0.001770778 -0.000043965 44 1 0.000345293 0.000582105 -0.000015653 45 1 0.000100975 0.000683251 0.000012829 46 1 0.001403584 -0.004613024 -0.000149288 47 15 -0.001466229 0.000963153 0.002687659 48 8 0.000659079 -0.000215437 -0.000701979 49 8 0.000066179 -0.000143825 -0.000756685 50 8 0.000539382 -0.000333424 -0.000369665 51 6 0.000081232 0.000480760 -0.000163494 52 1 -0.000172215 -0.000111535 0.000028077 53 1 -0.000052370 -0.000124440 0.000021188 54 1 -0.000144992 -0.000066599 0.000047421 55 8 -0.000835961 -0.000585566 0.001065218 56 6 0.000612399 -0.000388710 -0.000392272 57 1 -0.000017513 0.000015846 -0.000021705 58 1 0.000121664 -0.000148341 -0.000093655 59 1 0.000112312 0.000050148 0.000010230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613024 RMS 0.001049206 Leave Link 716 at Mon Dec 8 19:21:01 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 0.006114856 RMS 0.001208397 Search for a local minimum. Step number 20 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12084D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 DE= -1.81D-03 DEPred=-2.69D-03 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 5.0454D-01 2.1715D+00 Trust test= 6.74D-01 RLast= 7.24D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00229 0.00257 0.00307 0.00422 Eigenvalues --- 0.00599 0.00649 0.00673 0.00838 0.00962 Eigenvalues --- 0.01125 0.01164 0.01188 0.01478 0.01606 Eigenvalues --- 0.01675 0.01838 0.01900 0.02023 0.02158 Eigenvalues --- 0.02211 0.02397 0.02451 0.02653 0.02764 Eigenvalues --- 0.02769 0.02842 0.03081 0.03163 0.03203 Eigenvalues --- 0.03393 0.03576 0.03676 0.03839 0.03870 Eigenvalues --- 0.03962 0.04007 0.04302 0.04535 0.04805 Eigenvalues --- 0.04966 0.05262 0.05390 0.05661 0.05849 Eigenvalues --- 0.06121 0.06481 0.06547 0.07269 0.07393 Eigenvalues --- 0.07972 0.08452 0.09757 0.09853 0.10184 Eigenvalues --- 0.10262 0.10303 0.11149 0.11279 0.11831 Eigenvalues --- 0.11999 0.13574 0.14106 0.14570 0.14720 Eigenvalues --- 0.15197 0.15435 0.15572 0.15739 0.15889 Eigenvalues --- 0.15944 0.15973 0.15989 0.15989 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16018 0.16033 0.16091 0.16176 0.16428 Eigenvalues --- 0.16634 0.16715 0.17095 0.17495 0.17818 Eigenvalues --- 0.18353 0.18549 0.19846 0.20588 0.20836 Eigenvalues --- 0.21786 0.23314 0.23520 0.24007 0.24324 Eigenvalues --- 0.24601 0.24818 0.24910 0.24966 0.24985 Eigenvalues --- 0.25002 0.25017 0.25124 0.25326 0.26342 Eigenvalues --- 0.27380 0.28440 0.28599 0.31089 0.32702 Eigenvalues --- 0.33217 0.33487 0.34177 0.34180 0.34198 Eigenvalues --- 0.34280 0.34313 0.34335 0.34369 0.34406 Eigenvalues --- 0.34583 0.34594 0.34720 0.34749 0.34894 Eigenvalues --- 0.35060 0.35674 0.36019 0.36546 0.37462 Eigenvalues --- 0.37847 0.39684 0.41112 0.41853 0.42855 Eigenvalues --- 0.42953 0.43226 0.43311 0.43470 0.43524 Eigenvalues --- 0.43649 0.43730 0.43788 0.43978 0.44296 Eigenvalues --- 0.44457 0.45488 0.46670 0.49007 0.49618 Eigenvalues --- 0.50608 0.52761 0.53096 0.54683 0.58966 Eigenvalues --- 0.59523 0.61948 0.62934 0.65520 0.66291 Eigenvalues --- 0.67832 0.71046 0.93179 1.36415 2.15636 Eigenvalues --- 10.03818 RFO step: Lambda=-1.81214379D-03 EMin= 1.06290663D-03 Quartic linear search produced a step of -0.14298. Iteration 1 RMS(Cart)= 0.04059020 RMS(Int)= 0.00072644 Iteration 2 RMS(Cart)= 0.00095748 RMS(Int)= 0.00004676 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004675 ITry= 1 IFail=0 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81134 0.00010 0.00003 -0.00050 -0.00047 2.81086 R2 2.94083 -0.00016 -0.00094 0.00160 0.00066 2.94149 R3 3.10669 -0.00237 -0.00058 0.00135 0.00077 3.10747 R4 3.08672 -0.00033 -0.00028 -0.00332 -0.00360 3.08312 R5 2.73526 -0.00078 -0.00067 -0.00021 -0.00088 2.73438 R6 2.06584 0.00027 0.00015 -0.00021 -0.00007 2.06578 R7 2.07083 -0.00022 -0.00019 -0.00008 -0.00027 2.07056 R8 2.87211 -0.00040 0.00162 0.00158 0.00320 2.87531 R9 2.06847 0.00029 -0.00006 0.00066 0.00060 2.06906 R10 2.76938 -0.00229 -0.00058 -0.00011 -0.00068 2.76869 R11 2.92796 0.00140 0.00036 0.00250 0.00286 2.93082 R12 2.63105 -0.00089 0.00043 0.00130 0.00174 2.63279 R13 2.06704 0.00037 0.00025 0.00054 0.00079 2.06783 R14 2.83268 -0.00048 0.00074 -0.00178 -0.00104 2.83163 R15 2.89837 -0.00018 0.00032 0.00109 0.00140 2.89977 R16 2.55795 0.00172 0.00040 0.00084 0.00123 2.55918 R17 2.59142 -0.00053 0.00014 -0.00054 -0.00040 2.59102 R18 2.05390 0.00007 -0.00003 0.00098 0.00096 2.05486 R19 2.51703 0.00118 0.00099 -0.00020 0.00077 2.51780 R20 2.63493 0.00057 -0.00064 -0.00086 -0.00150 2.63343 R21 3.85937 0.00227 0.00485 -0.00564 -0.00079 3.85858 R22 2.68614 0.00144 0.00037 0.00168 0.00207 2.68821 R23 2.64443 0.00013 -0.00024 0.00032 0.00010 2.64453 R24 2.34607 -0.00002 -0.00031 -0.00003 -0.00034 2.34573 R25 2.66575 -0.00021 0.00024 0.00006 0.00032 2.66607 R26 1.91674 0.00015 0.00007 0.00002 0.00008 1.91683 R27 2.61436 -0.00039 -0.00042 0.00034 -0.00008 2.61428 R28 2.55688 -0.00030 -0.00009 0.00046 0.00036 2.55725 R29 2.48429 0.00041 0.00025 -0.00026 -0.00003 2.48426 R30 1.90846 0.00003 0.00001 -0.00011 -0.00010 1.90836 R31 1.90300 0.00009 0.00005 -0.00006 -0.00001 1.90299 R32 2.54462 -0.00059 -0.00037 0.00077 0.00039 2.54501 R33 2.07014 -0.00018 -0.00020 0.00005 -0.00015 2.06999 R34 2.88666 0.00038 0.00023 0.00064 0.00086 2.88752 R35 2.65778 0.00110 0.00061 0.00059 0.00119 2.65897 R36 2.07130 -0.00084 -0.00055 -0.00046 -0.00101 2.07029 R37 2.06248 0.00049 0.00022 0.00028 0.00050 2.06298 R38 3.22412 -0.00069 -0.00125 -0.00065 -0.00189 3.22223 R39 3.89374 0.00025 0.00029 -0.00424 -0.00394 3.88980 R40 4.00276 -0.00077 -0.00106 0.00080 -0.00026 4.00251 R41 3.98703 0.00023 -0.00061 0.00103 0.00042 3.98745 R42 1.92756 0.00052 0.00013 0.00039 0.00052 1.92808 R43 1.93060 -0.00048 -0.00018 -0.00009 -0.00027 1.93033 R44 2.20416 0.00153 -0.00379 0.02078 0.01699 2.22115 R45 1.92931 0.00005 0.00013 -0.00051 -0.00039 1.92892 R46 1.96860 0.00002 -0.00076 -0.00095 -0.00171 1.96689 R47 1.92921 0.00002 0.00005 0.00000 0.00005 1.92926 R48 1.93059 0.00004 0.00010 -0.00016 -0.00006 1.93053 R49 1.93338 0.00011 -0.00003 0.00046 0.00043 1.93381 R50 1.93078 0.00011 0.00007 -0.00006 0.00001 1.93079 R51 2.83813 0.00047 0.00015 0.00075 0.00089 2.83902 R52 2.84061 -0.00008 0.00031 -0.00042 -0.00011 2.84050 R53 3.13555 -0.00032 -0.00112 -0.00168 -0.00280 3.13275 R54 2.68179 -0.00012 0.00026 -0.00025 0.00000 2.68179 R55 2.07115 -0.00008 -0.00018 -0.00015 -0.00033 2.07081 R56 2.07527 0.00002 -0.00012 0.00009 -0.00003 2.07524 R57 2.07682 -0.00006 -0.00012 -0.00021 -0.00033 2.07649 R58 2.69865 0.00097 0.00056 0.00149 0.00205 2.70070 R59 2.06672 -0.00003 -0.00001 -0.00031 -0.00032 2.06641 R60 2.07454 0.00006 -0.00001 -0.00028 -0.00028 2.07426 R61 2.06564 0.00002 -0.00002 -0.00028 -0.00030 2.06534 A1 2.07826 -0.00060 -0.00061 -0.00440 -0.00502 2.07324 A2 1.99577 0.00121 0.00107 0.00105 0.00212 1.99789 A3 1.97557 -0.00068 -0.00084 0.00129 0.00044 1.97601 A4 1.77366 -0.00195 0.00021 0.00214 0.00235 1.77601 A5 1.86022 0.00055 0.00008 -0.00280 -0.00273 1.85749 A6 1.74030 0.00180 0.00030 0.00404 0.00433 1.74463 A7 2.13171 0.00611 -0.00156 -0.00419 -0.00575 2.12595 A8 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-0.00276 -0.02798 D96 3.11918 -0.00028 -0.00117 -0.00556 -0.00672 3.11246 D97 3.08210 0.00054 0.00022 0.00421 0.00445 3.08654 D98 -0.04364 0.00031 0.00162 0.00303 0.00464 -0.03899 D99 -0.61198 0.00042 -0.00009 0.00451 0.00442 -0.60755 D100 1.42260 -0.00056 -0.00034 0.00292 0.00259 1.42519 D101 -2.71411 -0.00069 -0.00094 0.00222 0.00129 -2.71282 D102 -2.71368 0.00124 0.00010 0.00690 0.00701 -2.70667 D103 -0.67910 0.00026 -0.00015 0.00532 0.00517 -0.67392 D104 1.46738 0.00013 -0.00074 0.00461 0.00387 1.47125 D105 1.41900 0.00161 0.00166 0.01030 0.01197 1.43097 D106 -2.82960 0.00063 0.00142 0.00872 0.01013 -2.81947 D107 -0.68313 0.00050 0.00082 0.00802 0.00883 -0.67429 D108 -1.20858 -0.00103 -0.00312 -0.00422 -0.00734 -1.21591 D109 0.96716 0.00028 -0.00275 -0.00423 -0.00697 0.96018 D110 -3.13803 -0.00041 -0.00447 -0.00935 -0.01383 3.13133 D111 1.67085 -0.00032 0.00295 -0.01933 -0.01638 1.65447 D112 -0.66088 0.00043 0.00504 -0.01899 -0.01395 -0.67482 D113 -2.63967 -0.00020 0.00407 -0.02044 -0.01637 -2.65604 D114 0.64564 -0.00156 0.00379 -0.09125 -0.08754 0.55810 D115 2.74520 -0.00168 0.00424 -0.09317 -0.08895 2.65626 D116 -1.46435 -0.00285 -0.00035 -0.07582 -0.07617 -1.54052 D117 -2.62652 0.00042 -0.00082 -0.06344 -0.06433 -2.69085 D118 -0.52696 0.00029 -0.00037 -0.06536 -0.06574 -0.59270 D119 1.54667 -0.00088 -0.00496 -0.04801 -0.05296 1.49371 D120 -2.08454 -0.00058 0.02623 -0.16463 -0.13824 -2.22277 D121 -0.09181 0.00088 0.02393 -0.14518 -0.12114 -0.21295 D122 2.02667 -0.00044 0.02720 -0.17420 -0.14696 1.87971 D123 0.00897 -0.00062 0.02613 -0.17002 -0.14382 -0.13485 D124 2.00170 0.00084 0.02383 -0.15057 -0.12673 1.87497 D125 -2.16301 -0.00049 0.02710 -0.17959 -0.15254 -2.31555 D126 2.09139 -0.00199 0.02138 -0.14884 -0.12745 1.96394 D127 -2.19907 -0.00053 0.01907 -0.12938 -0.11036 -2.30943 D128 -0.08059 -0.00186 0.02235 -0.15840 -0.13617 -0.21677 D129 -2.73523 0.00093 0.02199 -0.07623 -0.05431 -2.78954 D130 -0.73738 0.00234 0.02010 -0.05470 -0.03468 -0.77206 D131 1.38685 0.00081 0.02241 -0.08096 -0.05844 1.32841 D132 0.53590 -0.00097 0.02658 -0.10456 -0.07809 0.45781 D133 2.53375 0.00044 0.02469 -0.08302 -0.05845 2.47529 D134 -1.62521 -0.00110 0.02700 -0.10929 -0.08221 -1.70742 D135 -2.38252 0.00010 0.00385 -0.05201 -0.04801 -2.43054 D136 -0.36187 -0.00016 0.00484 -0.05601 -0.05106 -0.41293 D137 1.75607 -0.00040 0.00474 -0.05672 -0.05199 1.70408 D138 0.77404 -0.00004 0.00537 -0.04477 -0.03924 0.73480 D139 2.79469 -0.00031 0.00637 -0.04877 -0.04228 2.75241 D140 -1.37055 -0.00055 0.00627 -0.04948 -0.04321 -1.41376 D141 3.07345 0.00023 -0.00207 0.01069 0.00862 3.08206 D142 -1.28227 0.00092 -0.00058 0.01097 0.01038 -1.27188 D143 1.16215 -0.00038 -0.00294 0.00973 0.00680 1.16895 D144 -3.13011 -0.00000 0.00188 -0.01267 -0.01079 -3.14090 D145 -1.04770 0.00003 0.00238 -0.01288 -0.01049 -1.05819 D146 1.07262 0.00005 0.00212 -0.01283 -0.01071 1.06191 D147 -0.78775 -0.00000 -0.00538 0.03303 0.02765 -0.76010 D148 1.33112 0.00009 -0.00529 0.03314 0.02786 1.35898 D149 -2.88272 0.00020 -0.00478 0.03296 0.02818 -2.85453 Item Value Threshold Converged? Maximum Force 0.006115 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.285905 0.001800 NO RMS Displacement 0.040649 0.001200 NO Predicted change in Energy=-1.258369D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:21:01 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.360240 14.319183 -0.119101 2 8 0 21.517520 13.945559 0.737400 3 8 0 18.950581 13.767252 0.243038 4 8 0 20.073912 15.935917 -0.209897 5 6 0 20.840150 16.798283 -1.083358 6 1 0 20.679775 16.470397 -2.113782 7 1 0 21.908995 16.731436 -0.851743 8 6 0 20.398716 18.244932 -0.917670 9 1 0 20.836381 18.831133 -1.732304 10 8 0 18.943435 18.345739 -1.054049 11 6 0 18.384925 18.866889 0.111074 12 1 0 18.008991 19.884542 -0.031879 13 7 0 17.174382 18.042119 0.426747 14 6 0 17.176306 16.687942 0.412063 15 1 0 18.063543 16.119873 0.142786 16 7 0 15.991190 16.193424 0.767230 17 6 0 15.168709 17.293207 1.003850 18 6 0 13.766117 17.406184 1.212621 19 8 0 12.898084 16.519874 1.255280 20 7 0 13.385298 18.756980 1.356671 21 1 0 12.391263 18.890603 1.508094 22 6 0 14.223818 19.845832 1.198149 23 7 0 13.689118 21.077386 1.367317 24 1 0 14.294296 21.870804 1.212183 25 1 0 12.713755 21.237912 1.559636 26 7 0 15.498011 19.730369 0.895973 27 6 0 15.918182 18.455314 0.788920 28 6 0 20.732660 18.944818 0.425465 29 1 0 21.608176 18.493971 0.905139 30 6 0 19.440274 18.763353 1.220211 31 1 0 19.408241 17.766736 1.674040 32 1 0 19.326125 19.529469 1.989503 33 8 0 20.909345 20.328870 0.243749 34 78 0 15.753401 14.191704 1.092519 35 7 0 17.499418 14.236325 2.181742 36 7 0 13.933686 14.217896 0.008993 37 7 0 15.739858 12.092884 1.309651 38 1 0 15.453111 11.638717 0.440650 39 1 0 16.696529 11.773453 1.482704 40 1 0 15.148322 11.737136 2.062954 41 1 0 13.321850 13.426652 0.212708 42 1 0 13.428858 15.064439 0.343420 43 1 0 14.059754 14.264678 -1.003034 44 1 0 17.624028 15.132449 2.653373 45 1 0 17.562510 13.525463 2.912586 46 1 0 18.321881 14.050409 1.362891 47 15 0 22.323606 20.734109 -0.618294 48 8 0 21.953868 20.892054 -2.065839 49 8 0 23.401731 19.792155 -0.160300 50 8 0 22.459162 22.212940 0.118535 51 6 0 23.613835 22.953050 -0.246060 52 1 0 23.585092 23.899992 0.304680 53 1 0 24.532185 22.411786 0.017847 54 1 0 23.628209 23.168446 -1.323480 55 8 0 20.594745 13.984984 -1.698710 56 6 0 21.457127 12.900754 -2.049726 57 1 0 22.364935 12.909807 -1.440189 58 1 0 20.943629 11.939484 -1.918906 59 1 0 21.712052 13.028442 -3.104813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1214070 0.0559377 0.0402580 Leave Link 202 at Mon Dec 8 19:21:01 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4613.5122388839 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:21:01 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= 19306 NPrTT= 120500 LenC2= 14855 LenP2D= 49105. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.37D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 562 562 564 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:21:01 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:21:01 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000674 0.003339 -0.078768 Rot= 1.000000 -0.000531 0.000557 0.000125 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31687399739 Leave Link 401 at Mon Dec 8 19:21:03 2025, MaxMem= 4026531840 cpu: 34.3 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45674708969 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45674708969 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 4.55D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.725 Goal= None Shift= 0.000 GapD= 1.725 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.09D-04 MaxDP=1.62D-02 OVMax= 1.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.09D-04 CP: 1.00D+00 E= -2465.46310123340 Delta-E= -0.006354143713 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46310123340 IErMin= 2 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 4.55D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: -0.136D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.136D-01 0.101D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=4.24D-03 DE=-6.35D-03 OVMax= 4.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.23D-05 CP: 1.00D+00 1.03D+00 E= -2465.46294621692 Delta-E= 0.000155016476 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46310123340 IErMin= 2 ErrMin= 3.58D-04 ErrMax= 7.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.362D-01 0.659D+00 0.377D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: -0.970D-02 0.666D+00 0.344D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=2.96D-03 DE= 1.55D-04 OVMax= 2.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.06D+00 4.67D-01 E= -2465.46325199648 Delta-E= -0.000305779557 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46325199648 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.144D-01 0.204D+00 0.120D+00 0.690D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.143D-01 0.204D+00 0.120D+00 0.690D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=3.89D-04 DE=-3.06D-04 OVMax= 4.68D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 1.07D+00 4.55D-01 8.32D-01 E= -2465.46325365954 Delta-E= -0.000001663064 Rises=F Damp=F DIIS: error= 9.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46325365954 IErMin= 5 ErrMin= 9.56D-05 ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-02 0.340D-01 0.219D-01 0.420D+00 0.528D+00 Coeff: -0.370D-02 0.340D-01 0.219D-01 0.420D+00 0.528D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.45D-04 DE=-1.66D-06 OVMax= 3.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.07D+00 4.60D-01 9.23D-01 7.16D-01 E= -2465.46325490739 Delta-E= -0.000001247847 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46325490739 IErMin= 6 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-03-0.624D-02-0.207D-02 0.148D+00 0.291D+00 0.569D+00 Coeff: -0.338D-03-0.624D-02-0.207D-02 0.148D+00 0.291D+00 0.569D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=6.32D-05 DE=-1.25D-06 OVMax= 7.97D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 1.07D+00 4.65D-01 9.43D-01 7.45D-01 CP: 6.60D-01 E= -2465.46325502233 Delta-E= -0.000000114941 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46325502233 IErMin= 7 ErrMin= 3.74D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.751D-02-0.357D-02 0.451D-01 0.118D+00 0.328D+00 Coeff-Com: 0.519D+00 Coeff: 0.185D-03-0.751D-02-0.357D-02 0.451D-01 0.118D+00 0.328D+00 Coeff: 0.519D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.51D-05 DE=-1.15D-07 OVMax= 3.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.07D+00 4.65D-01 9.47D-01 7.56D-01 CP: 7.23D-01 7.67D-01 E= -2465.46325503690 Delta-E= -0.000000014565 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46325503690 IErMin= 8 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.365D-02-0.184D-02 0.837D-02 0.333D-01 0.121D+00 Coeff-Com: 0.299D+00 0.543D+00 Coeff: 0.145D-03-0.365D-02-0.184D-02 0.837D-02 0.333D-01 0.121D+00 Coeff: 0.299D+00 0.543D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=9.66D-06 DE=-1.46D-08 OVMax= 1.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 1.00D+00 1.07D+00 4.65D-01 9.48D-01 7.64D-01 CP: 7.39D-01 8.54D-01 7.54D-01 E= -2465.46325503894 Delta-E= -0.000000002048 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46325503894 IErMin= 9 ErrMin= 6.56D-07 ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-04-0.772D-03-0.419D-03-0.337D-02-0.232D-02 0.100D-01 Coeff-Com: 0.800D-01 0.324D+00 0.593D+00 Coeff: 0.541D-04-0.772D-03-0.419D-03-0.337D-02-0.232D-02 0.100D-01 Coeff: 0.800D-01 0.324D+00 0.593D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=4.11D-06 DE=-2.05D-09 OVMax= 6.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.07D+00 4.65D-01 9.49D-01 7.66D-01 CP: 7.48D-01 8.79D-01 8.84D-01 8.17D-01 E= -2465.46325503909 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46325503909 IErMin=10 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-11 BMatP= 3.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-05 0.346D-03 0.157D-03-0.428D-02-0.950D-02-0.219D-01 Coeff-Com: -0.177D-01 0.914D-01 0.391D+00 0.570D+00 Coeff: 0.293D-05 0.346D-03 0.157D-03-0.428D-02-0.950D-02-0.219D-01 Coeff: -0.177D-01 0.914D-01 0.391D+00 0.570D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.11D-06 DE=-1.50D-10 OVMax= 3.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.07D+00 4.65D-01 9.49D-01 7.67D-01 CP: 7.50D-01 9.03D-01 9.13D-01 9.38D-01 6.68D-01 E= -2465.46325503924 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46325503924 IErMin=11 ErrMin= 7.76D-08 ErrMax= 7.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-12 BMatP= 9.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-05 0.274D-03 0.132D-03-0.196D-02-0.491D-02-0.129D-01 Coeff-Com: -0.184D-01 0.165D-01 0.146D+00 0.309D+00 0.566D+00 Coeff: -0.403D-05 0.274D-03 0.132D-03-0.196D-02-0.491D-02-0.129D-01 Coeff: -0.184D-01 0.165D-01 0.146D+00 0.309D+00 0.566D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=5.85D-07 DE=-1.43D-10 OVMax= 7.57D-07 SCF Done: E(RB3LYP) = -2465.46325504 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0386 KE= 2.373868732547D+03 PE=-1.499733758267D+04 EE= 5.544493356203D+03 Leave Link 502 at Mon Dec 8 19:21:32 2025, MaxMem= 4026531840 cpu: 694.3 elap: 29.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:21:32 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= 19306 NPrTT= 120500 LenC2= 14855 LenP2D= 49105. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:21:32 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:21:32 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:21:41 2025, MaxMem= 4026531840 cpu: 205.5 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.32338797D+01-6.14622382D+00 3.02715534D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000107190 0.002233295 0.000453725 2 8 -0.000178016 -0.000501356 -0.000054103 3 8 0.000334835 -0.001330095 -0.001396096 4 8 0.000541546 -0.000830317 -0.000179466 5 6 -0.001132526 0.000022950 0.000963973 6 1 -0.000261755 -0.000111687 -0.000101779 7 1 -0.000072526 -0.000146577 0.000129362 8 6 0.000380656 0.000622590 -0.001066127 9 1 0.000114635 0.000079515 -0.000050683 10 8 0.000528168 -0.000271451 -0.000489848 11 6 -0.000359621 0.000342322 0.000857270 12 1 0.000169157 0.000148926 0.000102514 13 7 0.000516111 -0.000311190 -0.000726434 14 6 0.000789196 0.000608959 0.000002965 15 1 -0.000484408 -0.000236113 -0.000157110 16 7 0.000301547 0.000089972 0.000546106 17 6 -0.000636844 0.000063842 -0.002543050 18 6 -0.000344995 -0.000731834 0.001634439 19 8 0.000184720 0.000314569 -0.000228988 20 7 0.000259237 0.000282656 -0.000547007 21 1 -0.000072527 -0.000070895 0.000157379 22 6 -0.000773382 0.000120869 0.000345349 23 7 0.000276846 -0.000360660 0.000151410 24 1 -0.000006959 0.000067340 -0.000054359 25 1 -0.000112817 0.000057679 -0.000134992 26 7 0.000599890 -0.000561928 -0.000258607 27 6 -0.000144249 0.000208589 0.000521489 28 6 -0.000252212 -0.000496803 0.000083327 29 1 0.000048827 0.000050271 -0.000014468 30 6 -0.000031832 0.000375773 0.000419164 31 1 0.000171464 0.000319207 -0.000130846 32 1 -0.000027234 0.000032905 0.000150455 33 8 0.000460613 0.000007642 -0.000394909 34 78 -0.000993374 0.000047165 0.001301491 35 7 -0.001868825 -0.001289580 0.001723846 36 7 -0.001135187 -0.000832857 0.002156928 37 7 0.000390971 0.000033585 -0.000882634 38 1 -0.000347790 -0.000464443 0.000328652 39 1 0.000180478 0.000154031 -0.000128375 40 1 0.000133037 0.000306347 0.000220405 41 1 0.000375185 -0.000498911 -0.001564716 42 1 0.000543206 0.000563221 -0.000466311 43 1 0.000286743 0.001059135 -0.000109576 44 1 0.000661460 0.000252169 -0.000559112 45 1 -0.000665641 0.000442150 0.000368989 46 1 0.002259226 0.000751861 -0.000957134 47 15 -0.000899104 0.000126400 0.001268765 48 8 0.000323637 -0.000213890 -0.000479882 49 8 0.000008691 -0.000117083 -0.000369116 50 8 0.000339091 0.000008676 0.000080815 51 6 -0.000023174 0.000342566 -0.000175743 52 1 -0.000064433 -0.000035120 0.000063024 53 1 -0.000002548 -0.000065564 0.000016746 54 1 -0.000118767 -0.000036664 0.000004920 55 8 -0.000930138 -0.000580629 0.000469660 56 6 0.000650921 -0.000125520 -0.000254821 57 1 -0.000047854 0.000022783 0.000003966 58 1 -0.000016271 -0.000010976 0.000003248 59 1 0.000067724 0.000072184 -0.000054092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543050 RMS 0.000629146 Leave Link 716 at Mon Dec 8 19:21:41 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 0.006416303 RMS 0.000743751 Search for a local minimum. Step number 21 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74375D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -1.28D-03 DEPred=-1.26D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5269D+00 Trust test= 1.01D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00228 0.00261 0.00315 0.00420 Eigenvalues --- 0.00599 0.00649 0.00671 0.00835 0.00954 Eigenvalues --- 0.01141 0.01160 0.01190 0.01461 0.01672 Eigenvalues --- 0.01686 0.01841 0.01909 0.02019 0.02210 Eigenvalues --- 0.02222 0.02392 0.02493 0.02624 0.02753 Eigenvalues --- 0.02766 0.02812 0.03094 0.03168 0.03210 Eigenvalues --- 0.03392 0.03564 0.03676 0.03828 0.03868 Eigenvalues --- 0.03962 0.03998 0.04261 0.04588 0.04805 Eigenvalues --- 0.04918 0.05299 0.05443 0.05651 0.05832 Eigenvalues --- 0.06190 0.06465 0.06507 0.07090 0.07367 Eigenvalues --- 0.08002 0.08447 0.09664 0.09790 0.09862 Eigenvalues --- 0.10208 0.10296 0.11088 0.11359 0.11804 Eigenvalues --- 0.11986 0.13612 0.14084 0.14588 0.14710 Eigenvalues --- 0.15182 0.15366 0.15576 0.15627 0.15889 Eigenvalues --- 0.15938 0.15958 0.15987 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16028 0.16060 0.16203 0.16385 Eigenvalues --- 0.16525 0.16737 0.17050 0.17471 0.17806 Eigenvalues --- 0.18327 0.18488 0.19703 0.20400 0.20606 Eigenvalues --- 0.21835 0.23300 0.23509 0.23839 0.24330 Eigenvalues --- 0.24595 0.24765 0.24869 0.24968 0.24980 Eigenvalues --- 0.25002 0.25017 0.25108 0.25223 0.26185 Eigenvalues --- 0.27494 0.28465 0.28587 0.31117 0.32542 Eigenvalues --- 0.33211 0.33487 0.34175 0.34179 0.34198 Eigenvalues --- 0.34281 0.34312 0.34343 0.34363 0.34400 Eigenvalues --- 0.34562 0.34596 0.34623 0.34725 0.34896 Eigenvalues --- 0.35050 0.35656 0.36013 0.36368 0.37455 Eigenvalues --- 0.37933 0.39811 0.41048 0.41853 0.42857 Eigenvalues --- 0.42960 0.43225 0.43310 0.43469 0.43520 Eigenvalues --- 0.43651 0.43733 0.43788 0.43976 0.44297 Eigenvalues --- 0.44452 0.45492 0.46977 0.49002 0.49636 Eigenvalues --- 0.50576 0.52853 0.53307 0.54571 0.58913 Eigenvalues --- 0.60426 0.61773 0.62881 0.65531 0.66301 Eigenvalues --- 0.67864 0.71347 0.93133 1.38091 2.19224 Eigenvalues --- 10.28497 RFO step: Lambda=-1.14594004D-03 EMin= 1.05098743D-03 Quartic linear search produced a step of 0.35588. Iteration 1 RMS(Cart)= 0.11521144 RMS(Int)= 0.00246818 Iteration 2 RMS(Cart)= 0.00455305 RMS(Int)= 0.00009580 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00009563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009563 ITry= 1 IFail=0 DXMaxC= 5.91D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81086 -0.00004 -0.00017 0.00071 0.00054 2.81140 R2 2.94149 -0.00016 0.00023 0.00105 0.00129 2.94278 R3 3.10747 0.00017 0.00028 0.00051 0.00079 3.10826 R4 3.08312 -0.00007 -0.00128 -0.00510 -0.00638 3.07674 R5 2.73438 -0.00026 -0.00031 0.00054 0.00022 2.73461 R6 2.06578 0.00017 -0.00002 0.00013 0.00011 2.06589 R7 2.07056 -0.00003 -0.00010 -0.00011 -0.00020 2.07036 R8 2.87531 0.00095 0.00114 0.00117 0.00231 2.87762 R9 2.06906 0.00013 0.00021 0.00065 0.00086 2.06993 R10 2.76869 -0.00030 -0.00024 -0.00065 -0.00090 2.76780 R11 2.93082 0.00070 0.00102 0.00061 0.00163 2.93245 R12 2.63279 0.00122 0.00062 0.00347 0.00409 2.63688 R13 2.06783 0.00007 0.00028 0.00038 0.00067 2.06850 R14 2.83163 -0.00015 -0.00037 0.00067 0.00029 2.83193 R15 2.89977 -0.00006 0.00050 0.00099 0.00149 2.90126 R16 2.55918 -0.00032 0.00044 0.00171 0.00214 2.56132 R17 2.59102 0.00049 -0.00014 0.00115 0.00101 2.59203 R18 2.05486 -0.00023 0.00034 -0.00093 -0.00059 2.05426 R19 2.51780 0.00042 0.00028 0.00237 0.00264 2.52044 R20 2.63343 -0.00055 -0.00053 -0.00472 -0.00525 2.62818 R21 3.85858 -0.00026 -0.00028 0.00302 0.00273 3.86131 R22 2.68821 0.00019 0.00074 0.00115 0.00190 2.69010 R23 2.64453 -0.00014 0.00004 -0.00094 -0.00090 2.64364 R24 2.34573 -0.00036 -0.00012 -0.00077 -0.00089 2.34484 R25 2.66607 0.00000 0.00011 0.00002 0.00014 2.66621 R26 1.91683 0.00009 0.00003 0.00038 0.00041 1.91724 R27 2.61428 -0.00019 -0.00003 -0.00024 -0.00027 2.61401 R28 2.55725 -0.00028 0.00013 -0.00106 -0.00093 2.55631 R29 2.48426 0.00056 -0.00001 0.00221 0.00219 2.48645 R30 1.90836 0.00006 -0.00004 0.00029 0.00025 1.90861 R31 1.90299 0.00009 -0.00000 0.00050 0.00050 1.90349 R32 2.54501 -0.00052 0.00014 -0.00145 -0.00131 2.54370 R33 2.06999 0.00001 -0.00005 0.00014 0.00008 2.07007 R34 2.88752 -0.00034 0.00030 -0.00068 -0.00037 2.88715 R35 2.65897 0.00002 0.00042 0.00036 0.00078 2.65975 R36 2.07029 -0.00035 -0.00036 -0.00078 -0.00114 2.06915 R37 2.06298 0.00013 0.00018 0.00026 0.00044 2.06342 R38 3.22223 -0.00056 -0.00067 -0.00458 -0.00526 3.21697 R39 3.88980 0.00064 -0.00140 0.00030 -0.00110 3.88870 R40 4.00251 -0.00007 -0.00009 -0.00028 -0.00037 4.00214 R41 3.98745 -0.00008 0.00015 -0.00390 -0.00375 3.98369 R42 1.92808 0.00004 0.00018 0.00061 0.00079 1.92887 R43 1.93033 -0.00008 -0.00010 -0.00078 -0.00088 1.92945 R44 2.22115 0.00213 0.00605 0.01441 0.02046 2.24161 R45 1.92892 -0.00015 -0.00014 -0.00045 -0.00058 1.92834 R46 1.96689 0.00005 -0.00061 0.00225 0.00164 1.96853 R47 1.92926 0.00019 0.00002 0.00051 0.00053 1.92979 R48 1.93053 0.00002 -0.00002 -0.00008 -0.00010 1.93043 R49 1.93381 0.00010 0.00015 0.00053 0.00069 1.93450 R50 1.93079 -0.00002 0.00000 -0.00003 -0.00002 1.93077 R51 2.83902 0.00036 0.00032 0.00188 0.00220 2.84122 R52 2.84050 -0.00003 -0.00004 0.00044 0.00040 2.84090 R53 3.13275 0.00019 -0.00100 -0.00483 -0.00583 3.12692 R54 2.68179 -0.00004 0.00000 0.00106 0.00106 2.68285 R55 2.07081 0.00000 -0.00012 -0.00040 -0.00052 2.07029 R56 2.07524 0.00003 -0.00001 -0.00012 -0.00013 2.07511 R57 2.07649 -0.00001 -0.00012 -0.00040 -0.00051 2.07598 R58 2.70070 0.00050 0.00073 0.00345 0.00418 2.70488 R59 2.06641 -0.00004 -0.00011 -0.00040 -0.00051 2.06590 R60 2.07426 0.00002 -0.00010 -0.00035 -0.00045 2.07381 R61 2.06534 0.00008 -0.00011 0.00027 0.00017 2.06551 A1 2.07324 0.00003 -0.00179 -0.00616 -0.00797 2.06527 A2 1.99789 0.00030 0.00075 -0.00005 0.00070 1.99859 A3 1.97601 -0.00044 0.00016 -0.00059 -0.00046 1.97556 A4 1.77601 0.00253 0.00084 0.00937 0.01020 1.78621 A5 1.85749 -0.00198 -0.00097 -0.00419 -0.00519 1.85230 A6 1.74463 -0.00037 0.00154 0.00377 0.00530 1.74993 A7 2.12595 -0.00504 -0.00205 -0.01162 -0.01366 2.11229 A8 1.88868 -0.00278 -0.00177 -0.00544 -0.00728 1.88140 A9 1.93115 -0.00146 -0.00289 -0.00558 -0.00845 1.92271 A10 1.92546 0.00642 0.00539 0.01717 0.02257 1.94803 A11 1.90082 0.00067 0.00049 0.00142 0.00187 1.90269 A12 1.92331 -0.00142 -0.00011 -0.00121 -0.00133 1.92199 A13 1.89442 -0.00148 -0.00115 -0.00651 -0.00762 1.88680 A14 1.88814 -0.00116 0.00076 0.00046 0.00121 1.88936 A15 1.92139 -0.00023 -0.00063 0.00048 -0.00017 1.92122 A16 2.04980 0.00209 0.00039 -0.00308 -0.00270 2.04710 A17 1.86602 0.00059 -0.00019 0.00454 0.00436 1.87037 A18 1.89301 -0.00060 0.00146 0.00074 0.00221 1.89522 A19 1.83738 -0.00075 -0.00186 -0.00241 -0.00429 1.83309 A20 1.92418 0.00025 0.00229 0.00133 0.00359 1.92777 A21 1.95665 -0.00088 0.00150 0.00114 0.00265 1.95930 A22 1.86936 0.00128 -0.00348 -0.00367 -0.00714 1.86222 A23 1.87919 0.00024 -0.00062 0.00005 -0.00058 1.87861 A24 1.83575 0.00019 0.00121 0.00117 0.00237 1.83812 A25 1.97519 0.00053 -0.00009 -0.00232 -0.00242 1.97276 A26 1.94572 -0.00136 0.00136 0.00363 0.00500 1.95072 A27 2.14952 0.00064 -0.00185 0.00353 0.00168 2.15120 A28 2.25227 -0.00042 0.00177 -0.00274 -0.00097 2.25130 A29 1.88127 -0.00023 0.00007 -0.00088 -0.00081 1.88045 A30 2.12496 0.00055 0.00044 0.00228 0.00270 2.12766 A31 1.94656 -0.00024 -0.00038 -0.00177 -0.00218 1.94438 A32 2.21165 -0.00031 -0.00006 -0.00056 -0.00063 2.21101 A33 1.85181 0.00049 0.00034 0.00126 0.00160 1.85340 A34 2.10588 0.00042 0.00046 0.00629 0.00675 2.11263 A35 2.31569 -0.00092 -0.00062 -0.00645 -0.00709 2.30859 A36 2.30437 0.00004 -0.00054 -0.00207 -0.00267 2.30170 A37 1.88935 -0.00037 0.00003 0.00086 0.00086 1.89021 A38 2.07674 0.00044 0.00011 0.00377 0.00387 2.08061 A39 2.26246 0.00019 0.00117 0.00002 0.00112 2.26358 A40 1.93603 -0.00027 -0.00033 -0.00134 -0.00171 1.93431 A41 2.08446 0.00007 -0.00042 0.00103 0.00054 2.08499 A42 1.98875 -0.00008 0.00031 0.00052 0.00083 1.98959 A43 2.18741 0.00001 -0.00020 -0.00006 -0.00026 2.18715 A44 2.10297 0.00009 -0.00020 -0.00004 -0.00025 2.10272 A45 2.05159 0.00006 -0.00037 0.00021 -0.00016 2.05142 A46 2.14682 0.00001 0.00031 0.00089 0.00120 2.14802 A47 2.08478 -0.00007 0.00006 -0.00110 -0.00104 2.08373 A48 2.04770 0.00002 -0.00011 0.00027 0.00013 2.04784 A49 2.15514 0.00002 0.00001 0.00006 0.00004 2.15518 A50 2.07662 -0.00005 -0.00014 -0.00125 -0.00142 2.07520 A51 1.98648 0.00008 0.00002 0.00023 0.00023 1.98671 A52 1.85562 0.00034 0.00006 0.00032 0.00038 1.85600 A53 2.20452 -0.00012 0.00021 0.00133 0.00153 2.20605 A54 2.22296 -0.00022 -0.00027 -0.00166 -0.00194 2.22102 A55 1.94507 -0.00020 -0.00104 0.00064 -0.00039 1.94468 A56 1.78721 0.00115 0.00158 0.00166 0.00324 1.79045 A57 1.93808 -0.00040 0.00213 -0.00067 0.00146 1.93954 A58 1.98164 -0.00000 -0.00133 -0.00063 -0.00196 1.97968 A59 1.94018 0.00028 -0.00012 0.00026 0.00013 1.94031 A60 1.86523 -0.00081 -0.00104 -0.00127 -0.00232 1.86290 A61 1.76985 -0.00051 0.00027 -0.00058 -0.00033 1.76951 A62 1.91845 0.00011 -0.00035 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-0.08886 -0.86092 D131 1.32841 -0.00066 -0.02080 -0.10325 -0.12412 1.20429 D132 0.45781 -0.00035 -0.02779 -0.08370 -0.11110 0.34671 D133 2.47529 0.00044 -0.02080 -0.05641 -0.07714 2.39816 D134 -1.70742 -0.00016 -0.02926 -0.08306 -0.11240 -1.81982 D135 -2.43054 -0.00066 -0.01709 -0.05242 -0.06955 -2.50009 D136 -0.41293 -0.00041 -0.01817 -0.05208 -0.07031 -0.48324 D137 1.70408 -0.00066 -0.01850 -0.05601 -0.07452 1.62956 D138 0.73480 -0.00045 -0.01396 -0.07416 -0.08813 0.64667 D139 2.75241 -0.00020 -0.01505 -0.07382 -0.08889 2.66352 D140 -1.41376 -0.00045 -0.01538 -0.07775 -0.09310 -1.50686 D141 3.08206 0.00030 0.00307 0.01266 0.01573 3.09779 D142 -1.27188 0.00051 0.00370 0.01615 0.01985 -1.25204 D143 1.16895 -0.00001 0.00242 0.00813 0.01054 1.17949 D144 -3.14090 0.00003 -0.00384 -0.00013 -0.00396 3.13832 D145 -1.05819 0.00005 -0.00373 0.00085 -0.00288 -1.06107 D146 1.06191 0.00006 -0.00381 0.00053 -0.00328 1.05863 D147 -0.76010 0.00004 0.00984 0.02147 0.03131 -0.72879 D148 1.35898 0.00004 0.00991 0.02111 0.03102 1.39001 D149 -2.85453 0.00010 0.01003 0.02259 0.03262 -2.82192 Item Value Threshold Converged? Maximum Force 0.006416 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.590822 0.001800 NO RMS Displacement 0.116134 0.001200 NO Predicted change in Energy=-8.191088D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:21:41 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.354250 14.294253 -0.052884 2 8 0 21.448747 13.965460 0.899643 3 8 0 18.945088 13.681872 0.200669 4 8 0 20.021720 15.899896 -0.182338 5 6 0 20.803161 16.755932 -1.048724 6 1 0 20.664247 16.408095 -2.075779 7 1 0 21.865352 16.687354 -0.789189 8 6 0 20.379538 18.213557 -0.927483 9 1 0 20.827725 18.771200 -1.756923 10 8 0 18.925869 18.327824 -1.065331 11 6 0 18.367606 18.871941 0.091974 12 1 0 17.991346 19.887467 -0.067050 13 7 0 17.158407 18.047864 0.415260 14 6 0 17.145665 16.693624 0.360881 15 1 0 18.017580 16.122806 0.051610 16 7 0 15.967086 16.202078 0.745920 17 6 0 15.164455 17.300515 1.034826 18 6 0 13.770991 17.415110 1.302404 19 8 0 12.899256 16.533721 1.356343 20 7 0 13.406155 18.764567 1.493426 21 1 0 12.419366 18.902027 1.684962 22 6 0 14.247961 19.850658 1.334637 23 7 0 13.730217 21.080764 1.555301 24 1 0 14.335346 21.873799 1.397168 25 1 0 12.761370 21.244295 1.777132 26 7 0 15.511561 19.734867 0.986555 27 6 0 15.918009 18.461223 0.829927 28 6 0 20.716592 18.944440 0.399258 29 1 0 21.589811 18.500764 0.889785 30 6 0 19.425554 18.790256 1.201548 31 1 0 19.392199 17.804484 1.676994 32 1 0 19.317632 19.572490 1.955698 33 8 0 20.899253 20.323692 0.186420 34 78 0 15.702799 14.195259 1.025173 35 7 0 17.442605 14.175242 2.123927 36 7 0 13.911867 14.303754 -0.100007 37 7 0 15.668670 12.092628 1.172741 38 1 0 15.320274 11.665901 0.312470 39 1 0 16.632931 11.763488 1.271825 40 1 0 15.124699 11.719391 1.952933 41 1 0 13.311024 13.481332 -0.037642 42 1 0 13.392058 15.103635 0.318476 43 1 0 14.076529 14.493158 -1.089887 44 1 0 17.597601 15.070472 2.589108 45 1 0 17.469104 13.470757 2.862498 46 1 0 18.268802 13.970634 1.297715 47 15 0 22.319524 20.708132 -0.669752 48 8 0 21.973816 20.799946 -2.130092 49 8 0 23.400764 19.791818 -0.168440 50 8 0 22.432195 22.214687 0.005236 51 6 0 23.573750 22.962288 -0.386555 52 1 0 23.522020 23.929492 0.125377 53 1 0 24.500816 22.449226 -0.098207 54 1 0 23.584929 23.132237 -1.471835 55 8 0 20.725619 13.949241 -1.600104 56 6 0 21.682501 12.920459 -1.873561 57 1 0 22.527582 12.981467 -1.182722 58 1 0 21.217600 11.929761 -1.791732 59 1 0 22.024702 13.073213 -2.900332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1210296 0.0559688 0.0401054 Leave Link 202 at Mon Dec 8 19:21:41 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4610.4741469911 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:21:41 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= 19306 NPrTT= 120500 LenC2= 14850 LenP2D= 49090. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.27D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 562 562 563 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:21:42 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:21:42 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.117290 0.090961 -0.051666 Rot= 0.999999 -0.000508 0.000074 0.001462 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31697443774 Leave Link 401 at Mon Dec 8 19:21:43 2025, MaxMem= 4026531840 cpu: 34.2 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.43043384134 DIIS: error= 3.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.43043384134 IErMin= 1 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.713 Goal= None Shift= 0.000 GapD= 1.713 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.10D-04 MaxDP=2.16D-02 OVMax= 2.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.99D-01 E= -2465.46330898606 Delta-E= -0.032875144718 Rises=F Damp=F DIIS: error= 4.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46330898606 IErMin= 2 ErrMin= 4.27D-04 ErrMax= 4.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03 Coeff-Com: -0.502D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.500D-01 0.105D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=5.39D-03 DE=-3.29D-02 OVMax= 4.56D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.41D-05 CP: 9.99D-01 1.07D+00 E= -2465.46334067248 Delta-E= -0.000031686421 Rises=F Damp=F DIIS: error= 8.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.46334067248 IErMin= 2 ErrMin= 4.27D-04 ErrMax= 8.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 3.37D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.424D-01 0.632D+00 0.410D+00 Coeff-En: 0.000D+00 0.476D+00 0.524D+00 Coeff: -0.107D-01 0.515D+00 0.496D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=4.22D-03 DE=-3.17D-05 OVMax= 4.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 9.99D-01 1.09D+00 3.86D-01 E= -2465.46371244351 Delta-E= -0.000371771029 Rises=F Damp=F DIIS: error= 4.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46371244351 IErMin= 2 ErrMin= 4.27D-04 ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 Coeff-Com: -0.138D-01 0.171D+00 0.319D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: -0.137D-01 0.170D+00 0.319D+00 0.525D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.23D-03 DE=-3.72D-04 OVMax= 1.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.42D-06 CP: 9.99D-01 1.09D+00 5.50D-01 6.24D-01 E= -2465.46379881479 Delta-E= -0.000086371278 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46379881479 IErMin= 5 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 1.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.240D-01 0.139D+00 0.311D+00 0.529D+00 Coeff: -0.296D-02 0.240D-01 0.139D+00 0.311D+00 0.529D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=3.54D-04 DE=-8.64D-05 OVMax= 3.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 9.99D-01 1.09D+00 5.56D-01 7.05D-01 7.29D-01 E= -2465.46380247133 Delta-E= -0.000003656541 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46380247133 IErMin= 6 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 4.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-04-0.947D-02 0.394D-01 0.113D+00 0.314D+00 0.543D+00 Coeff: 0.618D-04-0.947D-02 0.394D-01 0.113D+00 0.314D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.33D-04 DE=-3.66D-06 OVMax= 1.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 9.99D-01 1.09D+00 5.64D-01 7.20D-01 7.76D-01 CP: 6.70D-01 E= -2465.46380296561 Delta-E= -0.000000494285 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46380296561 IErMin= 7 ErrMin= 9.24D-06 ErrMax= 9.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.878D-02 0.579D-02 0.277D-01 0.118D+00 0.314D+00 Coeff-Com: 0.544D+00 Coeff: 0.392D-03-0.878D-02 0.579D-02 0.277D-01 0.118D+00 0.314D+00 Coeff: 0.544D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=4.97D-05 DE=-4.94D-07 OVMax= 6.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 9.99D-01 1.09D+00 5.65D-01 7.25D-01 7.93D-01 CP: 7.70D-01 8.36D-01 E= -2465.46380303284 Delta-E= -0.000000067228 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46380303284 IErMin= 8 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 7.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.321D-02-0.308D-02-0.307D-02 0.134D-01 0.806D-01 Coeff-Com: 0.295D+00 0.620D+00 Coeff: 0.199D-03-0.321D-02-0.308D-02-0.307D-02 0.134D-01 0.806D-01 Coeff: 0.295D+00 0.620D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=3.02D-05 DE=-6.72D-08 OVMax= 4.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 9.99D-01 1.09D+00 5.65D-01 7.27D-01 8.08D-01 CP: 7.96D-01 9.39D-01 8.82D-01 E= -2465.46380304318 Delta-E= -0.000000010338 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46380304318 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 9.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-04 0.152D-03-0.258D-02-0.675D-02-0.160D-01-0.206D-01 Coeff-Com: 0.415D-01 0.297D+00 0.708D+00 Coeff: 0.244D-04 0.152D-03-0.258D-02-0.675D-02-0.160D-01-0.206D-01 Coeff: 0.415D-01 0.297D+00 0.708D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.61D-05 DE=-1.03D-08 OVMax= 2.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 9.99D-01 1.09D+00 5.65D-01 7.29D-01 8.11D-01 CP: 8.10D-01 9.89D-01 9.97D-01 8.47D-01 E= -2465.46380304453 Delta-E= -0.000000001350 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46380304453 IErMin=10 ErrMin= 9.01D-07 ErrMax= 9.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.572D-03-0.126D-02-0.401D-02-0.123D-01-0.247D-01 Coeff-Com: -0.141D-01 0.106D+00 0.456D+00 0.494D+00 Coeff: -0.125D-04 0.572D-03-0.126D-02-0.401D-02-0.123D-01-0.247D-01 Coeff: -0.141D-01 0.106D+00 0.456D+00 0.494D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=4.18D-06 DE=-1.35D-09 OVMax= 5.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 9.99D-01 1.09D+00 5.65D-01 7.29D-01 8.12D-01 CP: 8.12D-01 1.00D+00 1.02D+00 9.17D-01 5.63D-01 E= -2465.46380304487 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46380304487 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-05 0.301D-03-0.403D-03-0.145D-02-0.497D-02-0.112D-01 Coeff-Com: -0.124D-01 0.260D-01 0.174D+00 0.275D+00 0.556D+00 Coeff: -0.960D-05 0.301D-03-0.403D-03-0.145D-02-0.497D-02-0.112D-01 Coeff: -0.124D-01 0.260D-01 0.174D+00 0.275D+00 0.556D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=9.98D-07 DE=-3.45D-10 OVMax= 1.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 9.99D-01 1.09D+00 5.65D-01 7.29D-01 8.12D-01 CP: 8.13D-01 1.01D+00 1.03D+00 9.28D-01 6.51D-01 CP: 7.23D-01 E= -2465.46380304491 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46380304491 IErMin=12 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-05 0.101D-03-0.688D-04-0.317D-03-0.127D-02-0.329D-02 Coeff-Com: -0.561D-02 0.678D-03 0.414D-01 0.989D-01 0.339D+00 0.530D+00 Coeff: -0.399D-05 0.101D-03-0.688D-04-0.317D-03-0.127D-02-0.329D-02 Coeff: -0.561D-02 0.678D-03 0.414D-01 0.989D-01 0.339D+00 0.530D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.43D-09 MaxDP=3.46D-07 DE=-3.37D-11 OVMax= 6.48D-07 SCF Done: E(RB3LYP) = -2465.46380304 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373835611219D+03 PE=-1.499117392101D+04 EE= 5.541400359759D+03 Leave Link 502 at Mon Dec 8 19:22:15 2025, MaxMem= 4026531840 cpu: 757.1 elap: 31.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:22:15 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= 19306 NPrTT= 120500 LenC2= 14850 LenP2D= 49090. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:22:15 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:22:15 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:22:24 2025, MaxMem= 4026531840 cpu: 204.9 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.32187064D+01-5.95968949D+00 2.91253717D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000159896 -0.002262428 0.000949277 2 8 0.000150308 0.000879714 0.000267590 3 8 -0.002670939 0.001316455 0.001735223 4 8 -0.000205964 0.000996629 0.000079453 5 6 0.001197857 -0.000036625 -0.000717145 6 1 0.000278520 0.000363360 -0.000116027 7 1 0.000293079 -0.000183573 -0.000803936 8 6 -0.001483559 -0.000183777 0.002188493 9 1 0.000067397 -0.000027593 0.000215860 10 8 -0.000318926 0.000703099 -0.000506375 11 6 0.000437740 -0.000294033 0.000029614 12 1 0.000193526 -0.000203198 -0.000308496 13 7 0.000016501 -0.000904853 -0.000556577 14 6 -0.000278815 0.000516255 0.001266411 15 1 0.000110257 -0.000042975 0.000485658 16 7 0.001564535 -0.000984880 -0.000286800 17 6 -0.001478220 0.000622200 -0.001331165 18 6 -0.000327434 -0.000668277 0.001329100 19 8 0.000860016 -0.000442606 -0.000943751 20 7 0.000358671 0.000654676 -0.000549765 21 1 0.000123530 -0.000152403 0.000209855 22 6 0.000341183 -0.000159607 0.000195940 23 7 -0.000090722 0.000361452 0.000251380 24 1 -0.000019684 -0.000059324 -0.000034594 25 1 0.000062405 -0.000038758 -0.000181899 26 7 -0.000370167 0.000365562 -0.000063759 27 6 -0.000406959 -0.000187259 0.000429469 28 6 0.000289653 0.000320358 0.000090258 29 1 0.000246369 0.000242856 -0.000045353 30 6 -0.000406280 -0.000704201 -0.000040361 31 1 -0.000261587 -0.000216437 0.000116873 32 1 0.000008552 0.000045281 -0.000310897 33 8 -0.000062297 -0.000063323 -0.000151498 34 78 0.000595379 0.000821005 -0.001005263 35 7 -0.001521100 0.000243370 -0.001259173 36 7 -0.001461597 0.001402076 0.001845759 37 7 0.000345061 -0.000155656 -0.000727698 38 1 -0.000361618 -0.000488675 0.000531727 39 1 0.000295588 0.000153317 -0.000082081 40 1 0.000046860 0.000259440 0.000203647 41 1 -0.000310468 0.000557220 -0.000541622 42 1 -0.000033499 -0.001578476 -0.000218839 43 1 0.000675492 0.000317191 -0.000010713 44 1 0.000724636 0.000040323 -0.000652095 45 1 0.000175787 -0.000230657 -0.000075822 46 1 0.002861508 -0.000481905 0.000253217 47 15 0.000933316 -0.002152296 -0.001988108 48 8 -0.000469666 0.000456979 0.000232116 49 8 -0.000270160 0.000361805 0.000856626 50 8 0.000082380 0.000862668 0.000955445 51 6 -0.000692656 -0.000253173 -0.000292116 52 1 0.000221212 0.000066951 0.000064349 53 1 0.000083385 0.000128956 -0.000008102 54 1 0.000105286 0.000035222 -0.000021892 55 8 -0.000112002 -0.000818397 -0.001244171 56 6 0.000141469 0.000887633 0.000207567 57 1 -0.000012899 -0.000094875 0.000030083 58 1 -0.000055692 0.000139577 0.000004094 59 1 -0.000044649 -0.000051386 0.000051009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861508 RMS 0.000730710 Leave Link 716 at Mon Dec 8 19:22:24 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 0.016449527 RMS 0.002085891 Search for a local minimum. Step number 22 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20859D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -5.48D-04 DEPred=-8.19D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 1.4270D+00 1.8695D+00 Trust test= 6.69D-01 RLast= 6.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00225 0.00267 0.00415 0.00451 Eigenvalues --- 0.00604 0.00650 0.00675 0.00839 0.01003 Eigenvalues --- 0.01126 0.01174 0.01192 0.01535 0.01636 Eigenvalues --- 0.01695 0.01838 0.01908 0.02013 0.02209 Eigenvalues --- 0.02225 0.02402 0.02493 0.02608 0.02766 Eigenvalues --- 0.02814 0.02859 0.03122 0.03164 0.03252 Eigenvalues --- 0.03404 0.03575 0.03592 0.03844 0.03875 Eigenvalues --- 0.03963 0.04039 0.04251 0.04651 0.04790 Eigenvalues --- 0.04912 0.05360 0.05446 0.05675 0.05838 Eigenvalues --- 0.06181 0.06428 0.06497 0.07233 0.07408 Eigenvalues --- 0.08001 0.08436 0.09788 0.09876 0.10225 Eigenvalues --- 0.10255 0.10315 0.11121 0.11487 0.11790 Eigenvalues --- 0.12095 0.13867 0.14060 0.14555 0.14851 Eigenvalues --- 0.15016 0.15196 0.15547 0.15622 0.15915 Eigenvalues --- 0.15929 0.15949 0.15983 0.15990 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16028 0.16124 0.16202 0.16382 Eigenvalues --- 0.16552 0.16855 0.17109 0.17437 0.17796 Eigenvalues --- 0.18339 0.18556 0.19693 0.20632 0.21523 Eigenvalues --- 0.21815 0.23314 0.23520 0.23830 0.24338 Eigenvalues --- 0.24616 0.24692 0.24878 0.24968 0.24985 Eigenvalues --- 0.25002 0.25020 0.25112 0.25779 0.26363 Eigenvalues --- 0.27471 0.28556 0.28703 0.31088 0.32579 Eigenvalues --- 0.33212 0.33574 0.34175 0.34180 0.34198 Eigenvalues --- 0.34282 0.34299 0.34315 0.34365 0.34409 Eigenvalues --- 0.34501 0.34594 0.34645 0.34724 0.34891 Eigenvalues --- 0.35048 0.35753 0.36088 0.36441 0.37460 Eigenvalues --- 0.37848 0.39884 0.41290 0.41864 0.42927 Eigenvalues --- 0.42979 0.43225 0.43309 0.43468 0.43521 Eigenvalues --- 0.43653 0.43736 0.43788 0.43976 0.44297 Eigenvalues --- 0.44454 0.45536 0.46923 0.49000 0.49642 Eigenvalues --- 0.50539 0.52855 0.53434 0.54548 0.58914 Eigenvalues --- 0.60562 0.61728 0.62870 0.65540 0.66300 Eigenvalues --- 0.67881 0.71327 0.93110 1.35081 2.19651 Eigenvalues --- 11.57638 RFO step: Lambda=-1.13956679D-03 EMin= 7.27794942D-04 Quartic linear search produced a step of -0.13758. Iteration 1 RMS(Cart)= 0.06817527 RMS(Int)= 0.00075800 Iteration 2 RMS(Cart)= 0.00208159 RMS(Int)= 0.00004925 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00004923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004923 ITry= 1 IFail=0 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81140 0.00009 -0.00007 0.00029 0.00022 2.81162 R2 2.94278 0.00218 -0.00018 0.00154 0.00136 2.94414 R3 3.10826 -0.00040 -0.00011 0.00024 0.00013 3.10839 R4 3.07674 0.00087 0.00088 -0.00050 0.00038 3.07712 R5 2.73461 0.00227 -0.00003 0.00028 0.00025 2.73485 R6 2.06589 -0.00004 -0.00002 0.00027 0.00026 2.06615 R7 2.07036 0.00011 0.00003 0.00022 0.00025 2.07061 R8 2.87762 -0.00145 -0.00032 -0.00193 -0.00225 2.87537 R9 2.06993 -0.00015 -0.00012 0.00066 0.00054 2.07046 R10 2.76780 -0.00193 0.00012 -0.00191 -0.00179 2.76601 R11 2.93245 -0.00045 -0.00022 0.00064 0.00041 2.93286 R12 2.63688 -0.00316 -0.00056 0.00221 0.00165 2.63853 R13 2.06850 -0.00021 -0.00009 -0.00027 -0.00036 2.06814 R14 2.83193 -0.00220 -0.00004 -0.00075 -0.00079 2.83114 R15 2.90126 -0.00082 -0.00020 0.00090 0.00069 2.90195 R16 2.56132 -0.00244 -0.00029 -0.00126 -0.00157 2.55975 R17 2.59203 0.00040 -0.00014 0.00000 -0.00013 2.59189 R18 2.05426 -0.00003 0.00008 -0.00166 -0.00158 2.05268 R19 2.52044 -0.00480 -0.00036 -0.00068 -0.00106 2.51938 R20 2.62818 0.00148 0.00072 0.00270 0.00343 2.63161 R21 3.86131 -0.00135 -0.00038 0.00383 0.00346 3.86477 R22 2.69010 -0.00122 -0.00026 0.00199 0.00175 2.69186 R23 2.64364 0.00141 0.00012 0.00129 0.00146 2.64510 R24 2.34484 -0.00033 0.00012 -0.00088 -0.00075 2.34409 R25 2.66621 0.00072 -0.00002 0.00013 0.00011 2.66631 R26 1.91724 -0.00010 -0.00006 0.00012 0.00006 1.91731 R27 2.61401 0.00053 0.00004 -0.00059 -0.00058 2.61343 R28 2.55631 0.00026 0.00013 -0.00040 -0.00027 2.55604 R29 2.48645 -0.00003 -0.00030 0.00004 -0.00029 2.48616 R30 1.90861 -0.00005 -0.00003 0.00004 0.00001 1.90862 R31 1.90349 -0.00011 -0.00007 0.00010 0.00003 1.90352 R32 2.54370 0.00009 0.00018 -0.00046 -0.00028 2.54342 R33 2.07007 0.00008 -0.00001 0.00042 0.00041 2.07048 R34 2.88715 0.00036 0.00005 0.00024 0.00029 2.88744 R35 2.65975 -0.00050 -0.00011 -0.00192 -0.00203 2.65772 R36 2.06915 0.00025 0.00016 -0.00038 -0.00022 2.06893 R37 2.06342 -0.00018 -0.00006 0.00009 0.00003 2.06345 R38 3.21697 -0.00001 0.00072 0.00003 0.00076 3.21773 R39 3.88870 0.00097 0.00015 0.00177 0.00192 3.89062 R40 4.00214 0.00042 0.00005 -0.00101 -0.00095 4.00118 R41 3.98369 0.00022 0.00052 0.00076 0.00128 3.98497 R42 1.92887 -0.00015 -0.00011 0.00028 0.00017 1.92904 R43 1.92945 0.00011 0.00012 -0.00022 -0.00010 1.92935 R44 2.24161 0.00190 -0.00281 0.01963 0.01681 2.25842 R45 1.92834 -0.00030 0.00008 -0.00112 -0.00104 1.92729 R46 1.96853 -0.00128 -0.00023 -0.00073 -0.00095 1.96758 R47 1.92979 0.00018 -0.00007 0.00078 0.00071 1.93050 R48 1.93043 -0.00012 0.00001 -0.00034 -0.00033 1.93010 R49 1.93450 0.00022 -0.00009 0.00084 0.00074 1.93524 R50 1.93077 0.00004 0.00000 -0.00009 -0.00009 1.93068 R51 2.84122 -0.00009 -0.00030 0.00106 0.00076 2.84198 R52 2.84090 -0.00013 -0.00005 -0.00047 -0.00053 2.84037 R53 3.12692 0.00103 0.00080 0.00185 0.00265 3.12957 R54 2.68285 -0.00017 -0.00015 -0.00067 -0.00082 2.68203 R55 2.07029 0.00008 0.00007 0.00024 0.00031 2.07060 R56 2.07511 0.00001 0.00002 0.00025 0.00027 2.07538 R57 2.07598 0.00003 0.00007 0.00000 0.00007 2.07606 R58 2.70488 -0.00067 -0.00058 0.00075 0.00018 2.70506 R59 2.06590 0.00000 0.00007 -0.00030 -0.00023 2.06567 R60 2.07381 -0.00010 0.00006 -0.00028 -0.00022 2.07359 R61 2.06551 -0.00007 -0.00002 0.00007 0.00004 2.06555 A1 2.06527 0.00037 0.00110 -0.00033 0.00077 2.06604 A2 1.99859 -0.00126 -0.00010 -0.00425 -0.00434 1.99424 A3 1.97556 0.00091 0.00006 0.00189 0.00196 1.97752 A4 1.78621 -0.00341 -0.00140 0.00273 0.00132 1.78753 A5 1.85230 0.00227 0.00071 -0.00221 -0.00149 1.85081 A6 1.74993 0.00107 -0.00073 0.00268 0.00196 1.75189 A7 2.11229 0.01479 0.00188 -0.00107 0.00081 2.11310 A8 1.88140 0.00590 0.00100 -0.00188 -0.00088 1.88052 A9 1.92271 0.00486 0.00116 0.00205 0.00320 1.92590 A10 1.94803 -0.01645 -0.00311 0.00332 0.00021 1.94824 A11 1.90269 -0.00182 -0.00026 -0.00168 -0.00193 1.90076 A12 1.92199 0.00291 0.00018 -0.00399 -0.00381 1.91818 A13 1.88680 0.00480 0.00105 0.00205 0.00309 1.88989 A14 1.88936 0.00374 -0.00017 -0.00160 -0.00177 1.88759 A15 1.92122 -0.00480 0.00002 -0.00721 -0.00718 1.91403 A16 2.04710 -0.00148 0.00037 0.01081 0.01119 2.05828 A17 1.87037 0.00007 -0.00060 0.00369 0.00308 1.87345 A18 1.89522 -0.00070 -0.00030 -0.00428 -0.00458 1.89064 A19 1.83309 0.00320 0.00059 -0.00172 -0.00112 1.83197 A20 1.92777 -0.00209 -0.00049 0.00206 0.00155 1.92932 A21 1.95930 0.00140 -0.00036 -0.00475 -0.00511 1.95419 A22 1.86222 -0.00510 0.00098 -0.00246 -0.00148 1.86074 A23 1.87861 0.00138 0.00008 0.00119 0.00126 1.87987 A24 1.83812 0.00412 -0.00033 0.00548 0.00516 1.84328 A25 1.97276 -0.00096 0.00033 0.00386 0.00420 1.97696 A26 1.95072 -0.00115 -0.00069 -0.00386 -0.00454 1.94618 A27 2.15120 -0.01085 -0.00023 -0.00488 -0.00530 2.14590 A28 2.25130 0.00997 0.00013 0.00485 0.00477 2.25607 A29 1.88045 0.00087 0.00011 -0.00067 -0.00066 1.87979 A30 2.12766 -0.00081 -0.00037 0.00038 -0.00005 2.12761 A31 1.94438 0.00173 0.00030 0.00212 0.00245 1.94683 A32 2.21101 -0.00092 0.00009 -0.00271 -0.00267 2.20834 A33 1.85340 -0.00038 -0.00022 -0.00113 -0.00132 1.85209 A34 2.11263 -0.00436 -0.00093 -0.00617 -0.00715 2.10548 A35 2.30859 0.00476 0.00098 0.00597 0.00689 2.31549 A36 2.30170 -0.00026 0.00037 0.00612 0.00626 2.30796 A37 1.89021 -0.00003 -0.00012 -0.00100 -0.00124 1.88897 A38 2.08061 0.00025 -0.00053 -0.00014 -0.00083 2.07978 A39 2.26358 -0.00104 -0.00015 0.00229 0.00208 2.26566 A40 1.93431 -0.00047 0.00024 -0.00027 -0.00002 1.93430 A41 2.08499 0.00150 -0.00007 -0.00235 -0.00247 2.08252 A42 1.98959 -0.00030 -0.00011 -0.00144 -0.00157 1.98802 A43 2.18715 0.00039 0.00004 0.00212 0.00214 2.18929 A44 2.10272 -0.00008 0.00003 0.00012 0.00014 2.10287 A45 2.05142 0.00000 0.00002 0.00078 0.00081 2.05224 A46 2.14802 0.00014 -0.00017 -0.00068 -0.00087 2.14715 A47 2.08373 -0.00015 0.00014 -0.00010 0.00006 2.08379 A48 2.04784 -0.00002 -0.00002 -0.00029 -0.00034 2.04750 A49 2.15518 -0.00003 -0.00001 -0.00070 -0.00073 2.15445 A50 2.07520 0.00004 0.00020 -0.00053 -0.00036 2.07484 A51 1.98671 -0.00064 -0.00003 0.00013 0.00011 1.98682 A52 1.85600 -0.00217 -0.00005 0.00067 0.00068 1.85669 A53 2.20605 0.00185 -0.00021 -0.00207 -0.00236 2.20369 A54 2.22102 0.00033 0.00027 0.00140 0.00168 2.22270 A55 1.94468 0.00146 0.00005 0.00224 0.00228 1.94695 A56 1.79045 -0.00335 -0.00045 0.00326 0.00280 1.79325 A57 1.93954 -0.00013 -0.00020 -0.00654 -0.00674 1.93280 A58 1.97968 -0.00083 0.00027 0.00356 0.00382 1.98350 A59 1.94031 -0.00070 -0.00002 -0.00004 -0.00005 1.94026 A60 1.86290 0.00346 0.00032 -0.00265 -0.00232 1.86058 A61 1.76951 0.00072 0.00005 -0.00018 -0.00014 1.76938 A62 1.91849 -0.00047 -0.00001 -0.00059 -0.00059 1.91789 A63 1.97462 -0.00015 -0.00043 0.00011 -0.00031 1.97430 A64 1.92262 -0.00170 0.00053 0.00047 0.00100 1.92362 A65 1.95401 0.00135 -0.00034 -0.00010 -0.00044 1.95357 A66 1.91989 0.00020 0.00020 0.00026 0.00046 1.92036 A67 1.98846 -0.00070 -0.00036 0.00086 0.00050 1.98896 A68 1.54396 0.00032 -0.00123 0.00413 0.00294 1.54690 A69 1.55725 -0.00091 0.00275 -0.00575 -0.00293 1.55432 A70 1.53740 -0.00083 0.00082 -0.01097 -0.01014 1.52726 A71 1.64546 0.00139 -0.00209 0.01348 0.01143 1.65689 A72 1.94249 0.00010 0.00060 0.00090 0.00147 1.94396 A73 1.99862 -0.00052 0.00015 -0.00626 -0.00609 1.99253 A74 1.79122 0.00333 0.00040 0.01281 0.01323 1.80446 A75 1.84580 0.00009 0.00020 0.00111 0.00128 1.84708 A76 1.94223 -0.00150 0.00186 -0.01472 -0.01289 1.92934 A77 1.94630 -0.00159 -0.00318 0.00545 0.00234 1.94864 A78 2.00884 0.00116 -0.00315 0.02486 0.02166 2.03050 A79 1.82129 0.00050 0.00207 -0.00656 -0.00461 1.81667 A80 1.96941 -0.00117 0.00201 -0.02032 -0.01834 1.95107 A81 1.87600 -0.00082 -0.00357 0.01747 0.01378 1.88978 A82 1.87933 0.00001 0.00054 -0.00318 -0.00262 1.87671 A83 1.90440 0.00031 0.00200 -0.01214 -0.01026 1.89415 A84 1.94252 0.00107 -0.00100 0.01253 0.01152 1.95404 A85 1.88832 -0.00035 0.00140 -0.01021 -0.00879 1.87953 A86 2.01134 -0.00063 -0.00008 -0.00426 -0.00436 2.00698 A87 1.84258 -0.00009 -0.00014 0.00271 0.00260 1.84518 A88 1.88481 -0.00036 0.00014 -0.00218 -0.00207 1.88275 A89 1.88613 0.00039 -0.00033 0.00177 0.00144 1.88757 A90 1.88647 -0.00024 -0.00036 -0.00081 -0.00117 1.88529 A91 1.86993 -0.00015 -0.00040 0.00078 0.00038 1.87031 A92 1.62809 -0.00065 -0.00029 -0.00323 -0.00353 1.62456 A93 2.12526 0.00112 0.00154 0.00148 0.00302 2.12828 A94 1.93507 -0.00021 -0.00025 -0.00082 -0.00107 1.93400 A95 1.94975 -0.00034 -0.00074 0.00133 0.00059 1.95034 A96 2.00603 -0.00033 -0.00061 0.00113 0.00052 2.00655 A97 1.87337 0.00021 0.00032 0.00027 0.00060 1.87396 A98 1.93943 0.00011 0.00019 0.00051 0.00070 1.94012 A99 1.94151 0.00012 0.00037 -0.00032 0.00005 1.94155 A100 1.90673 -0.00025 -0.00038 -0.00121 -0.00159 1.90514 A101 1.90237 -0.00006 -0.00026 0.00054 0.00028 1.90265 A102 1.89980 -0.00013 -0.00026 0.00020 -0.00006 1.89974 A103 2.07869 -0.00042 -0.00101 0.00234 0.00134 2.08003 A104 1.93471 0.00013 0.00027 0.00008 0.00035 1.93505 A105 1.92986 -0.00023 0.00021 -0.00180 -0.00159 1.92827 A106 1.86326 0.00006 0.00013 0.00019 0.00032 1.86359 A107 1.90788 -0.00001 -0.00023 0.00038 0.00016 1.90804 A108 1.92177 0.00005 -0.00004 0.00060 0.00056 1.92232 A109 1.90587 0.00000 -0.00034 0.00056 0.00021 1.90609 A110 3.20271 0.00048 0.00066 0.00773 0.00850 3.21121 A111 3.18286 0.00056 -0.00127 0.00251 0.00129 3.18415 A112 3.02411 0.00000 0.00161 -0.01535 -0.01368 3.01043 A113 3.13643 0.00036 -0.00256 -0.00619 -0.00874 3.12769 D1 1.44602 -0.00007 -0.00662 0.02393 0.01731 1.46333 D2 -2.58008 -0.00304 -0.00635 0.02282 0.01647 -2.56361 D3 -0.67444 -0.00124 -0.00618 0.02200 0.01583 -0.65861 D4 0.45949 0.00079 0.00548 -0.03340 -0.02792 0.43157 D5 -1.83389 -0.00227 0.00337 -0.03259 -0.02922 -1.86311 D6 2.59627 0.00040 0.00495 -0.03587 -0.03093 2.56535 D7 1.10221 0.00134 -0.00336 0.00645 0.00308 1.10529 D8 -0.97200 -0.00275 -0.00433 0.00844 0.00412 -0.96788 D9 -3.06822 -0.00129 -0.00438 0.00231 -0.00208 -3.07030 D10 -2.91383 0.00024 -0.00256 -0.04761 -0.05017 -2.96399 D11 -0.87470 -0.00018 -0.00336 -0.04811 -0.05145 -0.92615 D12 1.21879 -0.00085 -0.00228 -0.04844 -0.05074 1.16806 D13 -0.82487 -0.00108 -0.00318 -0.05048 -0.05366 -0.87852 D14 1.21426 -0.00150 -0.00398 -0.05098 -0.05494 1.15932 D15 -2.97543 -0.00216 -0.00290 -0.05131 -0.05423 -3.02966 D16 1.25216 0.00128 -0.00275 -0.05359 -0.05634 1.19581 D17 -2.99190 0.00085 -0.00355 -0.05408 -0.05763 -3.04953 D18 -0.89841 0.00019 -0.00247 -0.05442 -0.05691 -0.95532 D19 2.08214 -0.00439 0.00233 0.00232 0.00466 2.08680 D20 -2.15011 -0.00247 0.00181 -0.00136 0.00044 -2.14967 D21 -0.13664 -0.00174 0.00147 -0.00540 -0.00393 -0.14057 D22 0.46013 0.00332 -0.00149 0.01108 0.00959 0.46973 D23 -1.66361 0.00557 -0.00157 0.00377 0.00220 -1.66141 D24 2.63443 0.00339 -0.00162 0.00783 0.00620 2.64064 D25 -1.68744 -0.00004 -0.00128 0.00884 0.00757 -1.67987 D26 2.47200 0.00222 -0.00136 0.00153 0.00017 2.47217 D27 0.48686 0.00003 -0.00141 0.00559 0.00418 0.49104 D28 2.59956 -0.00137 -0.00075 0.00738 0.00663 2.60619 D29 0.47582 0.00088 -0.00083 0.00007 -0.00076 0.47506 D30 -1.50933 -0.00130 -0.00088 0.00412 0.00324 -1.50608 D31 1.91774 0.00182 -0.00141 0.01169 0.01028 1.92802 D32 -2.36036 0.00448 -0.00142 0.01434 0.01294 -2.34743 D33 -0.26408 0.00110 -0.00165 0.00911 0.00746 -0.25661 D34 0.76705 -0.00272 0.00759 0.04019 0.04778 0.81483 D35 -2.40059 -0.00264 0.00851 0.00068 0.00921 -2.39138 D36 2.85245 -0.00152 0.00748 0.03628 0.04376 2.89621 D37 -0.31518 -0.00144 0.00841 -0.00323 0.00519 -0.31000 D38 -1.28217 -0.00067 0.00728 0.04234 0.04961 -1.23256 D39 1.83338 -0.00059 0.00820 0.00283 0.01104 1.84441 D40 0.55490 0.00024 0.00118 -0.00954 -0.00836 0.54654 D41 -1.47918 0.00200 0.00055 -0.00974 -0.00919 -1.48837 D42 2.65025 0.00220 0.00060 -0.00972 -0.00912 2.64112 D43 -1.61883 -0.00193 0.00136 -0.00696 -0.00560 -1.62443 D44 2.63028 -0.00016 0.00073 -0.00716 -0.00643 2.62385 D45 0.47652 0.00004 0.00078 -0.00714 -0.00636 0.47016 D46 2.59424 -0.00575 0.00203 -0.01395 -0.01192 2.58232 D47 0.56016 -0.00398 0.00141 -0.01415 -0.01274 0.54741 D48 -1.59360 -0.00379 0.00145 -0.01413 -0.01268 -1.60628 D49 -0.02712 0.00005 0.00005 -0.01213 -0.01197 -0.03909 D50 3.09795 0.00024 0.00141 -0.02586 -0.02431 3.07364 D51 3.13572 -0.00019 -0.00071 0.02002 0.01928 -3.12818 D52 -0.02239 0.00001 0.00065 0.00629 0.00694 -0.01545 D53 -3.10885 0.00044 -0.00083 0.02273 0.02203 -3.08683 D54 0.04779 0.00002 -0.00107 0.02265 0.02171 0.06950 D55 0.00987 0.00035 -0.00002 -0.01203 -0.01202 -0.00214 D56 -3.11667 -0.00008 -0.00027 -0.01210 -0.01233 -3.12900 D57 0.02512 -0.00041 -0.00101 0.00222 0.00118 0.02630 D58 -2.99254 -0.00094 0.00009 0.01122 0.01132 -2.98122 D59 -3.13396 -0.00020 0.00043 -0.01228 -0.01182 3.13740 D60 0.13157 -0.00074 0.00153 -0.00327 -0.00168 0.12989 D61 2.96114 0.00029 -0.00114 0.02771 0.02671 2.98785 D62 -0.01822 0.00064 0.00097 -0.00972 -0.00869 -0.02691 D63 -0.32408 -0.00010 -0.00264 0.01594 0.01326 -0.31081 D64 2.97975 0.00026 -0.00053 -0.02149 -0.02213 2.95761 D65 0.83390 -0.00185 -0.00563 -0.03018 -0.03591 0.79800 D66 -2.31766 -0.00155 -0.00798 -0.03724 -0.04528 -2.36294 D67 -2.14656 -0.00182 -0.00403 -0.01750 -0.02148 -2.16804 D68 0.98506 -0.00153 -0.00637 -0.02456 -0.03085 0.95421 D69 -1.63161 -0.00104 0.00338 -0.07529 -0.07174 -1.70335 D70 0.34953 -0.00086 0.00376 -0.07570 -0.07179 0.27773 D71 2.46000 -0.00116 0.00451 -0.08689 -0.08233 2.37767 D72 1.65449 -0.00084 0.00546 -0.06774 -0.06233 1.59215 D73 -2.64756 -0.00065 0.00584 -0.06815 -0.06239 -2.70995 D74 -0.53709 -0.00096 0.00660 -0.07934 -0.07292 -0.61001 D75 0.01121 -0.00008 0.00117 -0.03455 -0.03347 -0.02226 D76 -3.10363 0.00038 0.00079 -0.01969 -0.01901 -3.12263 D77 2.97620 -0.00049 -0.00109 0.00622 0.00511 2.98131 D78 -0.13864 -0.00003 -0.00146 0.02108 0.01958 -0.11906 D79 0.00510 -0.00062 -0.00058 0.01348 0.01284 0.01794 D80 3.13147 -0.00017 -0.00034 0.01352 0.01311 -3.13860 D81 -2.99827 -0.00027 0.00111 -0.01911 -0.01793 -3.01620 D82 0.12810 0.00018 0.00135 -0.01907 -0.01765 0.11045 D83 3.13830 0.00001 0.00044 -0.00457 -0.00411 3.13419 D84 0.08955 -0.00006 0.00097 -0.01445 -0.01349 0.07605 D85 0.02036 0.00046 0.00011 0.00849 0.00855 0.02891 D86 -3.02840 0.00039 0.00065 -0.00139 -0.00082 -3.02922 D87 3.13804 0.00003 -0.00030 0.00270 0.00242 3.14046 D88 -0.00654 0.00013 -0.00005 0.00271 0.00268 -0.00386 D89 0.09487 -0.00003 0.00027 -0.00771 -0.00746 0.08741 D90 -3.04971 0.00007 0.00052 -0.00770 -0.00719 -3.05690 D91 -3.09351 0.00008 -0.00050 0.00511 0.00461 -3.08889 D92 -0.06024 -0.00008 0.00151 -0.01142 -0.00992 -0.07016 D93 0.05096 -0.00002 -0.00074 0.00511 0.00436 0.05532 D94 3.08422 -0.00018 0.00126 -0.01143 -0.01017 3.07406 D95 -0.02586 -0.00003 -0.00029 0.00257 0.00230 -0.02356 D96 3.11269 0.00007 -0.00003 0.00259 0.00257 3.11526 D97 3.08728 0.00042 -0.00010 0.00587 0.00572 3.09300 D98 -0.03616 -0.00008 -0.00039 0.00579 0.00535 -0.03080 D99 -0.60758 0.00055 0.00000 0.00498 0.00498 -0.60259 D100 1.42347 -0.00031 0.00024 0.00440 0.00464 1.42811 D101 -2.71746 -0.00033 0.00064 0.00500 0.00565 -2.71182 D102 -2.70727 0.00133 0.00008 -0.00160 -0.00153 -2.70880 D103 -0.67622 0.00047 0.00032 -0.00218 -0.00187 -0.67809 D104 1.46603 0.00045 0.00072 -0.00158 -0.00086 1.46517 D105 1.43311 0.00029 -0.00029 -0.00195 -0.00224 1.43087 D106 -2.81902 -0.00057 -0.00006 -0.00252 -0.00258 -2.82161 D107 -0.67677 -0.00059 0.00034 -0.00192 -0.00158 -0.67835 D108 -1.22544 -0.00102 0.00131 0.01091 0.01222 -1.21322 D109 0.95132 0.00027 0.00122 0.00896 0.01018 0.96150 D110 3.11854 0.00112 0.00176 0.01158 0.01333 3.13187 D111 1.62947 0.00039 0.00344 -0.01719 -0.01376 1.61571 D112 -0.68951 -0.00076 0.00202 -0.01907 -0.01705 -0.70656 D113 -2.67779 -0.00013 0.00299 -0.01946 -0.01647 -2.69426 D114 0.51840 0.00008 0.00546 -0.04790 -0.04250 0.47590 D115 2.61056 -0.00011 0.00629 -0.05022 -0.04405 2.56651 D116 -1.56054 -0.00011 0.00275 -0.03837 -0.03565 -1.59619 D117 -2.74102 0.00010 0.00690 -0.06365 -0.05680 -2.79783 D118 -0.64886 -0.00008 0.00773 -0.06597 -0.05836 -0.70721 D119 1.46322 -0.00008 0.00419 -0.05412 -0.04995 1.41327 D120 -2.39172 -0.00016 0.02324 -0.14175 -0.11842 -2.51014 D121 -0.34183 -0.00011 0.01773 -0.11283 -0.09505 -0.43687 D122 1.71192 -0.00018 0.02308 -0.14203 -0.11895 1.59297 D123 -0.30426 -0.00025 0.02331 -0.14732 -0.12387 -0.42813 D124 1.74563 -0.00019 0.01779 -0.11840 -0.10049 1.64514 D125 -2.48380 -0.00026 0.02315 -0.14759 -0.12440 -2.60820 D126 1.81935 -0.00010 0.01989 -0.13314 -0.11322 1.70613 D127 -2.41394 -0.00005 0.01438 -0.10422 -0.08984 -2.50378 D128 -0.36019 -0.00012 0.01973 -0.13342 -0.11375 -0.47394 D129 -2.91236 -0.00012 0.01690 -0.09641 -0.07966 -2.99203 D130 -0.86092 -0.00018 0.01223 -0.06609 -0.05392 -0.91484 D131 1.20429 -0.00009 0.01708 -0.09526 -0.07808 1.12621 D132 0.34671 -0.00013 0.01529 -0.08106 -0.06599 0.28072 D133 2.39816 -0.00018 0.01061 -0.05074 -0.04025 2.35791 D134 -1.81982 -0.00010 0.01546 -0.07990 -0.06440 -1.88422 D135 -2.50009 0.00075 0.00957 -0.05274 -0.04320 -2.54329 D136 -0.48324 0.00103 0.00967 -0.04859 -0.03896 -0.52220 D137 1.62956 0.00084 0.01025 -0.05679 -0.04647 1.58309 D138 0.64667 0.00039 0.01213 -0.04655 -0.03447 0.61220 D139 2.66352 0.00066 0.01223 -0.04240 -0.03022 2.63330 D140 -1.50686 0.00048 0.01281 -0.05060 -0.03774 -1.54460 D141 3.09779 0.00029 -0.00216 0.01848 0.01631 3.11410 D142 -1.25204 -0.00028 -0.00273 0.01603 0.01330 -1.23873 D143 1.17949 0.00082 -0.00145 0.01879 0.01734 1.19683 D144 3.13832 0.00012 0.00055 0.00019 0.00074 3.13906 D145 -1.06107 0.00000 0.00040 -0.00082 -0.00043 -1.06150 D146 1.05863 -0.00000 0.00045 -0.00044 0.00001 1.05864 D147 -0.72879 0.00011 -0.00431 0.02850 0.02420 -0.70459 D148 1.39001 0.00004 -0.00427 0.02782 0.02355 1.41356 D149 -2.82192 -0.00005 -0.00449 0.02762 0.02313 -2.79879 Item Value Threshold Converged? Maximum Force 0.016450 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.324591 0.001800 NO RMS Displacement 0.068212 0.001200 NO Predicted change in Energy=-7.582628D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:22:24 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.306226 14.286199 -0.091506 2 8 0 21.412271 13.924457 0.835578 3 8 0 18.890196 13.695521 0.179114 4 8 0 20.004048 15.900337 -0.185888 5 6 0 20.771964 16.753723 -1.067076 6 1 0 20.586129 16.426196 -2.093537 7 1 0 21.842201 16.658523 -0.852300 8 6 0 20.382122 18.216254 -0.911407 9 1 0 20.855946 18.783716 -1.720055 10 8 0 18.933918 18.359423 -1.068414 11 6 0 18.365159 18.887850 0.092101 12 1 0 18.001360 19.908966 -0.058597 13 7 0 17.147822 18.065286 0.385367 14 6 0 17.149384 16.711016 0.357239 15 1 0 18.034089 16.143548 0.083048 16 7 0 15.971816 16.212136 0.733906 17 6 0 15.151350 17.308123 0.988749 18 6 0 13.757545 17.417942 1.261439 19 8 0 12.888292 16.535150 1.322829 20 7 0 13.384158 18.768144 1.429743 21 1 0 12.396435 18.900922 1.619940 22 6 0 14.219104 19.857845 1.262360 23 7 0 13.692425 21.087264 1.464014 24 1 0 14.292570 21.881909 1.295302 25 1 0 12.719443 21.247424 1.669703 26 7 0 15.485277 19.745519 0.923188 27 6 0 15.899821 18.472790 0.782407 28 6 0 20.710586 18.916935 0.433909 29 1 0 21.572103 18.454822 0.928571 30 6 0 19.405622 18.774109 1.215804 31 1 0 19.347953 17.783236 1.677864 32 1 0 19.299967 19.548870 1.977969 33 8 0 20.914681 20.295009 0.240936 34 78 0 15.746956 14.206155 1.062704 35 7 0 17.505444 14.234624 2.133065 36 7 0 13.926985 14.268676 -0.017527 37 7 0 15.780481 12.105134 1.240034 38 1 0 15.395165 11.645869 0.413117 39 1 0 16.760683 11.812549 1.288526 40 1 0 15.296465 11.733335 2.059370 41 1 0 13.358331 13.422332 0.004620 42 1 0 13.388867 15.035595 0.436733 43 1 0 14.076236 14.513484 -0.998040 44 1 0 17.675884 15.153191 2.544440 45 1 0 17.532828 13.572295 2.909565 46 1 0 18.334573 13.983404 1.309832 47 15 0 22.342094 20.670382 -0.608147 48 8 0 22.001751 20.768810 -2.069729 49 8 0 23.414976 19.747439 -0.101903 50 8 0 22.456841 22.176033 0.071928 51 6 0 23.592559 22.928279 -0.326314 52 1 0 23.543245 23.893357 0.190200 53 1 0 24.524012 22.417539 -0.047607 54 1 0 23.594220 23.102527 -1.411008 55 8 0 20.639928 13.958611 -1.651257 56 6 0 21.598099 12.941285 -1.961130 57 1 0 22.449776 12.987245 -1.277454 58 1 0 21.136552 11.947665 -1.899883 59 1 0 21.928963 13.121536 -2.987182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1210938 0.0564834 0.0404313 Leave Link 202 at Mon Dec 8 19:22:24 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4619.3275090442 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:22:24 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= 19306 NPrTT= 120500 LenC2= 14880 LenP2D= 49199. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.12D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 561 562 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:22:25 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:22:25 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.020530 0.033031 -0.019456 Rot= 1.000000 0.000116 0.000569 0.000501 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31231045742 Leave Link 401 at Mon Dec 8 19:22:26 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45438657631 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45438657631 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-03 BMatP= 7.24D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.730 Goal= None Shift= 0.000 GapD= 1.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.55D-04 MaxDP=1.37D-02 OVMax= 1.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 1.00D+00 E= -2465.46364763788 Delta-E= -0.009261061573 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46364763788 IErMin= 2 ErrMin= 3.32D-04 ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 7.24D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: -0.237D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.237D-02 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=4.99D-03 DE=-9.26D-03 OVMax= 4.82D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.76D-05 CP: 1.00D+00 1.04D+00 E= -2465.46349952639 Delta-E= 0.000148111498 Rises=F Damp=F DIIS: error= 6.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46364763788 IErMin= 2 ErrMin= 3.32D-04 ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: -0.290D-01 0.634D+00 0.395D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.802D-02 0.622D+00 0.386D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=3.56D-03 DE= 1.48D-04 OVMax= 3.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.00D-05 CP: 1.00D+00 1.07D+00 5.16D-01 E= -2465.46390334262 Delta-E= -0.000403816234 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46390334262 IErMin= 4 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.135D-01 0.214D+00 0.194D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D-01 0.214D+00 0.193D+00 0.606D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=6.53D-04 DE=-4.04D-04 OVMax= 8.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 1.00D+00 1.08D+00 5.33D-01 7.32D-01 E= -2465.46391509393 Delta-E= -0.000011751305 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46391509393 IErMin= 5 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.299D-01 0.530D-01 0.348D+00 0.573D+00 Coeff: -0.336D-02 0.299D-01 0.530D-01 0.348D+00 0.573D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.86D-04 DE=-1.18D-05 OVMax= 3.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.08D+00 5.47D-01 8.34D-01 8.52D-01 E= -2465.46391753014 Delta-E= -0.000002436219 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46391753014 IErMin= 6 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-04-0.153D-01 0.180D-02 0.116D+00 0.344D+00 0.554D+00 Coeff: 0.447D-04-0.153D-01 0.180D-02 0.116D+00 0.344D+00 0.554D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.54D-04 DE=-2.44D-06 OVMax= 1.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.08D+00 5.57D-01 8.69D-01 9.08D-01 CP: 7.26D-01 E= -2465.46391799026 Delta-E= -0.000000460116 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46391799026 IErMin= 7 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.127D-01-0.586D-02 0.211D-01 0.119D+00 0.303D+00 Coeff-Com: 0.575D+00 Coeff: 0.450D-03-0.127D-01-0.586D-02 0.211D-01 0.119D+00 0.303D+00 Coeff: 0.575D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=7.05D-05 DE=-4.60D-07 OVMax= 9.95D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 1.08D+00 5.58D-01 8.79D-01 9.38D-01 CP: 8.16D-01 8.04D-01 E= -2465.46391804616 Delta-E= -0.000000055896 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46391804616 IErMin= 8 ErrMin= 3.13D-06 ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 5.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.503D-02-0.409D-02-0.980D-02 0.748D-02 0.799D-01 Coeff-Com: 0.361D+00 0.570D+00 Coeff: 0.273D-03-0.503D-02-0.409D-02-0.980D-02 0.748D-02 0.799D-01 Coeff: 0.361D+00 0.570D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.71D-05 DE=-5.59D-08 OVMax= 4.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.08D+00 5.58D-01 8.82D-01 9.55D-01 CP: 8.38D-01 9.31D-01 7.24D-01 E= -2465.46391806018 Delta-E= -0.000000014027 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46391806018 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-04-0.387D-03-0.119D-02-0.990D-02-0.194D-01-0.128D-01 Coeff-Com: 0.103D+00 0.339D+00 0.602D+00 Coeff: 0.709D-04-0.387D-03-0.119D-02-0.990D-02-0.194D-01-0.128D-01 Coeff: 0.103D+00 0.339D+00 0.602D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.59D-05 DE=-1.40D-08 OVMax= 2.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.08D-08 CP: 1.00D+00 1.08D+00 5.59D-01 8.85D-01 9.61D-01 CP: 8.53D-01 9.58D-01 8.58D-01 7.42D-01 E= -2465.46391806242 Delta-E= -0.000000002233 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46391806242 IErMin=10 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-05 0.609D-03-0.789D-04-0.479D-02-0.139D-01-0.216D-01 Coeff-Com: 0.598D-02 0.122D+00 0.386D+00 0.526D+00 Coeff: 0.169D-05 0.609D-03-0.789D-04-0.479D-02-0.139D-01-0.216D-01 Coeff: 0.598D-02 0.122D+00 0.386D+00 0.526D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=4.75D-06 DE=-2.23D-09 OVMax= 6.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.08D+00 5.59D-01 8.85D-01 9.62D-01 CP: 8.55D-01 9.76D-01 8.68D-01 8.12D-01 5.97D-01 E= -2465.46391806267 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46391806267 IErMin=11 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-05 0.366D-03 0.485D-04-0.189D-02-0.609D-02-0.106D-01 Coeff-Com: -0.384D-02 0.416D-01 0.164D+00 0.277D+00 0.539D+00 Coeff: -0.426D-05 0.366D-03 0.485D-04-0.189D-02-0.609D-02-0.106D-01 Coeff: -0.384D-02 0.416D-01 0.164D+00 0.277D+00 0.539D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=8.56D-07 DE=-2.53D-10 OVMax= 1.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.72D-09 CP: 1.00D+00 1.08D+00 5.59D-01 8.85D-01 9.62D-01 CP: 8.56D-01 9.77D-01 8.73D-01 8.17D-01 6.53D-01 CP: 7.05D-01 E= -2465.46391806282 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 8.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46391806282 IErMin=12 ErrMin= 8.31D-08 ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.136D-03 0.397D-04-0.481D-03-0.175D-02-0.335D-02 Coeff-Com: -0.306D-02 0.826D-02 0.453D-01 0.926D-01 0.325D+00 0.538D+00 Coeff: -0.264D-05 0.136D-03 0.397D-04-0.481D-03-0.175D-02-0.335D-02 Coeff: -0.306D-02 0.826D-02 0.453D-01 0.926D-01 0.325D+00 0.538D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=3.84D-07 DE=-1.50D-10 OVMax= 4.25D-07 SCF Done: E(RB3LYP) = -2465.46391806 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0386 KE= 2.373874643425D+03 PE=-1.500880813366D+04 EE= 5.550142063125D+03 Leave Link 502 at Mon Dec 8 19:22:58 2025, MaxMem= 4026531840 cpu: 759.8 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:22:58 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= 19306 NPrTT= 120500 LenC2= 14880 LenP2D= 49199. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:22:58 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:22:58 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:23:07 2025, MaxMem= 4026531840 cpu: 206.2 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.29873584D+01-5.86232888D+00 2.84013800D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003950224 -0.001181737 -0.001785648 2 8 -0.000704763 0.000413378 0.000296095 3 8 0.001445484 -0.000111474 0.000622488 4 8 -0.000364345 -0.000225720 0.000442357 5 6 0.001874681 0.000908802 -0.000994014 6 1 0.000347220 0.000477749 -0.000127675 7 1 0.000010641 -0.000225578 -0.000082663 8 6 -0.001774488 -0.001065375 0.002054735 9 1 -0.000354411 -0.000260476 -0.000213737 10 8 -0.000614662 0.000961910 0.000017495 11 6 0.000225947 -0.000592557 -0.001283845 12 1 -0.000130081 -0.000303456 0.000278691 13 7 -0.000210782 -0.000479406 0.000830445 14 6 -0.000914460 0.000005983 0.001739159 15 1 0.000010451 -0.000171049 -0.000702515 16 7 0.000084305 -0.000011502 0.000305659 17 6 -0.000382943 0.000555021 0.000342366 18 6 0.000345279 -0.000516162 -0.001152745 19 8 0.000496148 -0.000730897 0.000955684 20 7 0.000104252 0.000681355 -0.000107365 21 1 0.000151370 -0.000119045 0.000183127 22 6 0.000536061 -0.000551594 -0.000048289 23 7 -0.000276466 0.000538999 0.000473450 24 1 -0.000032478 -0.000081715 -0.000049942 25 1 0.000062570 -0.000013344 -0.000199075 26 7 -0.000500444 0.000468854 -0.000206900 27 6 -0.000676357 -0.000168528 -0.000384280 28 6 0.000694466 -0.000306180 -0.000351445 29 1 0.000036092 -0.000019202 0.000097521 30 6 0.000089824 -0.000618975 -0.000600551 31 1 -0.000097905 -0.000154542 0.000283433 32 1 0.000058670 -0.000009718 -0.000302591 33 8 0.000381085 0.000839835 -0.000107262 34 78 0.001632778 0.000470434 -0.001283018 35 7 -0.001042895 0.000243831 0.003185975 36 7 0.000006493 0.001020294 0.000583202 37 7 -0.000194053 0.000022351 0.000125977 38 1 -0.000275940 -0.000101027 0.000358532 39 1 0.000295139 0.000431246 -0.000385756 40 1 0.000104541 0.000045988 0.000162578 41 1 -0.000222067 0.000156782 0.000104252 42 1 -0.000662071 -0.000352216 -0.001118500 43 1 0.000273568 -0.000054338 0.000069109 44 1 -0.000015771 -0.000201424 0.000157496 45 1 -0.000485637 0.000166888 0.000764861 46 1 -0.003110327 0.000148931 -0.002835849 47 15 0.000489310 -0.000596984 -0.000898934 48 8 0.000011806 0.000258675 0.000341711 49 8 -0.000302295 0.000238284 0.000452338 50 8 0.000093931 0.000140099 0.000594492 51 6 -0.000472858 -0.000071549 -0.000352111 52 1 0.000144587 -0.000008685 0.000004498 53 1 0.000070928 0.000096765 -0.000033106 54 1 0.000125933 0.000040500 0.000012403 55 8 -0.000526872 -0.000544832 -0.000375770 56 6 0.000213177 0.000567880 0.000070353 57 1 0.000023422 -0.000083922 -0.000006421 58 1 0.000003534 0.000085288 -0.000026788 59 1 -0.000048547 -0.000052908 0.000106313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950224 RMS 0.000748560 Leave Link 716 at Mon Dec 8 19:23:07 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 0.016455317 RMS 0.002730600 Search for a local minimum. Step number 23 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27306D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.15D-04 DEPred=-7.58D-04 R= 1.52D-01 Trust test= 1.52D-01 RLast= 4.98D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00216 0.00267 0.00419 0.00476 Eigenvalues --- 0.00597 0.00646 0.00674 0.00843 0.01079 Eigenvalues --- 0.01143 0.01177 0.01328 0.01546 0.01652 Eigenvalues --- 0.01692 0.01835 0.01907 0.01992 0.02206 Eigenvalues --- 0.02244 0.02399 0.02550 0.02679 0.02766 Eigenvalues --- 0.02814 0.02889 0.03104 0.03162 0.03343 Eigenvalues --- 0.03436 0.03564 0.03669 0.03846 0.03896 Eigenvalues --- 0.04010 0.04014 0.04228 0.04580 0.04790 Eigenvalues --- 0.04947 0.05330 0.05507 0.05680 0.05855 Eigenvalues --- 0.06264 0.06481 0.06576 0.07121 0.07415 Eigenvalues --- 0.08060 0.08504 0.09768 0.09876 0.09938 Eigenvalues --- 0.10227 0.10312 0.11127 0.11477 0.11719 Eigenvalues --- 0.11996 0.13699 0.14132 0.14573 0.14612 Eigenvalues --- 0.14954 0.15213 0.15550 0.15620 0.15835 Eigenvalues --- 0.15917 0.15954 0.15980 0.15987 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16029 0.16066 0.16194 0.16392 Eigenvalues --- 0.16429 0.16842 0.17250 0.17451 0.17798 Eigenvalues --- 0.18417 0.18743 0.19798 0.20600 0.20952 Eigenvalues --- 0.21827 0.23303 0.23520 0.23845 0.24340 Eigenvalues --- 0.24621 0.24755 0.24897 0.24961 0.24982 Eigenvalues --- 0.25002 0.25018 0.25111 0.25458 0.26202 Eigenvalues --- 0.27494 0.28532 0.28907 0.31169 0.32661 Eigenvalues --- 0.33207 0.33475 0.34175 0.34177 0.34198 Eigenvalues --- 0.34281 0.34304 0.34313 0.34364 0.34402 Eigenvalues --- 0.34515 0.34593 0.34632 0.34726 0.34878 Eigenvalues --- 0.35055 0.35728 0.36097 0.36348 0.37553 Eigenvalues --- 0.37762 0.39941 0.40978 0.41863 0.42825 Eigenvalues --- 0.42969 0.43225 0.43310 0.43462 0.43520 Eigenvalues --- 0.43650 0.43726 0.43788 0.43976 0.44297 Eigenvalues --- 0.44451 0.45450 0.46952 0.49040 0.49647 Eigenvalues --- 0.50564 0.52910 0.53440 0.54714 0.59045 Eigenvalues --- 0.61279 0.62375 0.62907 0.65661 0.66300 Eigenvalues --- 0.68469 0.71353 0.93233 1.60351 2.25760 Eigenvalues --- 13.00255 RFO step: Lambda=-8.11880840D-04 EMin= 9.23371885D-04 Quartic linear search produced a step of -0.45281. Iteration 1 RMS(Cart)= 0.05034629 RMS(Int)= 0.00041278 Iteration 2 RMS(Cart)= 0.00106276 RMS(Int)= 0.00004469 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004469 ITry= 1 IFail=0 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81162 -0.00044 -0.00010 -0.00139 -0.00148 2.81013 R2 2.94414 -0.00116 -0.00062 0.00362 0.00300 2.94714 R3 3.10839 0.00163 -0.00006 0.00201 0.00195 3.11034 R4 3.07712 0.00016 -0.00017 0.00326 0.00309 3.08020 R5 2.73485 -0.00185 -0.00011 0.00256 0.00245 2.73730 R6 2.06615 -0.00008 -0.00012 0.00005 -0.00006 2.06608 R7 2.07061 0.00001 -0.00011 0.00041 0.00030 2.07091 R8 2.87537 0.00176 0.00102 -0.00158 -0.00056 2.87481 R9 2.07046 -0.00013 -0.00024 -0.00005 -0.00029 2.07017 R10 2.76601 0.00386 0.00081 0.00003 0.00084 2.76685 R11 2.93286 -0.00117 -0.00019 -0.00079 -0.00097 2.93189 R12 2.63853 0.00259 -0.00075 -0.00162 -0.00238 2.63615 R13 2.06814 -0.00028 0.00016 -0.00085 -0.00069 2.06745 R14 2.83114 0.00357 0.00036 -0.00324 -0.00288 2.82826 R15 2.90195 0.00140 -0.00031 -0.00132 -0.00164 2.90031 R16 2.55975 0.00250 0.00071 -0.00285 -0.00212 2.55763 R17 2.59189 0.00096 0.00006 0.00116 0.00123 2.59313 R18 2.05268 0.00028 0.00071 0.00085 0.00156 2.05425 R19 2.51938 0.00459 0.00048 -0.00529 -0.00481 2.51458 R20 2.63161 -0.00316 -0.00155 0.00279 0.00122 2.63282 R21 3.86477 -0.00157 -0.00157 -0.02210 -0.02367 3.84110 R22 2.69186 -0.00108 -0.00079 -0.00302 -0.00383 2.68803 R23 2.64510 -0.00371 -0.00066 -0.00032 -0.00101 2.64409 R24 2.34409 0.00022 0.00034 0.00026 0.00060 2.34469 R25 2.66631 0.00011 -0.00005 0.00098 0.00094 2.66725 R26 1.91731 -0.00013 -0.00003 -0.00039 -0.00042 1.91688 R27 2.61343 -0.00040 0.00026 0.00078 0.00107 2.61450 R28 2.55604 0.00053 0.00012 0.00135 0.00147 2.55752 R29 2.48616 -0.00032 0.00013 -0.00125 -0.00110 2.48505 R30 1.90862 -0.00008 -0.00000 -0.00026 -0.00026 1.90836 R31 1.90352 -0.00010 -0.00002 -0.00045 -0.00046 1.90306 R32 2.54342 0.00077 0.00013 0.00152 0.00164 2.54507 R33 2.07048 0.00008 -0.00019 0.00053 0.00034 2.07082 R34 2.88744 0.00068 -0.00013 0.00096 0.00084 2.88828 R35 2.65772 0.00099 0.00092 -0.00095 -0.00003 2.65770 R36 2.06893 0.00026 0.00010 0.00057 0.00067 2.06960 R37 2.06345 -0.00022 -0.00001 -0.00049 -0.00051 2.06294 R38 3.21773 0.00010 -0.00034 0.00246 0.00212 3.21985 R39 3.89062 -0.00331 -0.00087 -0.00272 -0.00359 3.88703 R40 4.00118 0.00073 0.00043 0.00433 0.00476 4.00594 R41 3.98497 -0.00038 -0.00058 0.00237 0.00178 3.98676 R42 1.92904 -0.00012 -0.00008 -0.00058 -0.00065 1.92839 R43 1.92935 0.00046 0.00005 0.00079 0.00083 1.93018 R44 2.25842 -0.00024 -0.00761 0.01577 0.00815 2.26658 R45 1.92729 -0.00000 0.00047 -0.00109 -0.00061 1.92668 R46 1.96758 -0.00040 0.00043 -0.00237 -0.00194 1.96564 R47 1.93050 -0.00004 -0.00032 0.00046 0.00014 1.93064 R48 1.93010 -0.00014 0.00015 -0.00058 -0.00043 1.92967 R49 1.93524 0.00014 -0.00034 0.00083 0.00049 1.93574 R50 1.93068 0.00006 0.00004 -0.00003 0.00000 1.93069 R51 2.84198 -0.00032 -0.00034 -0.00086 -0.00121 2.84077 R52 2.84037 -0.00021 0.00024 -0.00146 -0.00122 2.83915 R53 3.12957 0.00027 -0.00120 0.00541 0.00421 3.13378 R54 2.68203 0.00003 0.00037 -0.00186 -0.00149 2.68054 R55 2.07060 -0.00001 -0.00014 0.00058 0.00044 2.07104 R56 2.07538 0.00001 -0.00012 0.00041 0.00029 2.07567 R57 2.07606 -0.00000 -0.00003 0.00029 0.00026 2.07632 R58 2.70506 -0.00027 -0.00008 -0.00235 -0.00243 2.70263 R59 2.06567 0.00001 0.00010 -0.00000 0.00010 2.06577 R60 2.07359 -0.00008 0.00010 -0.00019 -0.00009 2.07350 R61 2.06555 -0.00012 -0.00002 -0.00030 -0.00032 2.06523 A1 2.06604 -0.00102 -0.00035 0.00181 0.00143 2.06747 A2 1.99424 -0.00127 0.00197 -0.00664 -0.00469 1.98956 A3 1.97752 0.00090 -0.00089 0.00563 0.00474 1.98226 A4 1.78753 0.00121 -0.00060 -0.00553 -0.00614 1.78139 A5 1.85081 0.00039 0.00067 0.00180 0.00247 1.85328 A6 1.75189 0.00002 -0.00089 0.00248 0.00159 1.75348 A7 2.11310 -0.01354 -0.00037 0.01669 0.01633 2.12942 A8 1.88052 -0.00328 0.00040 0.01089 0.01131 1.89183 A9 1.92590 -0.00617 -0.00145 0.00465 0.00317 1.92907 A10 1.94824 0.01548 -0.00009 -0.01646 -0.01654 1.93170 A11 1.90076 0.00130 0.00087 -0.00504 -0.00419 1.89657 A12 1.91818 -0.00227 0.00173 0.00309 0.00485 1.92303 A13 1.88989 -0.00526 -0.00140 0.00300 0.00159 1.89148 A14 1.88759 -0.00478 0.00080 -0.00365 -0.00285 1.88474 A15 1.91403 0.01062 0.00325 0.00443 0.00766 1.92169 A16 2.05828 -0.00237 -0.00507 0.00515 0.00003 2.05831 A17 1.87345 -0.00235 -0.00139 -0.00631 -0.00767 1.86578 A18 1.89064 0.00274 0.00207 -0.00627 -0.00418 1.88646 A19 1.83197 -0.00387 0.00051 0.00568 0.00614 1.83811 A20 1.92932 0.00293 -0.00070 -0.00392 -0.00466 1.92466 A21 1.95419 -0.00066 0.00231 -0.00091 0.00141 1.95560 A22 1.86074 0.00567 0.00067 -0.00088 -0.00021 1.86053 A23 1.87987 -0.00263 -0.00057 0.00100 0.00041 1.88028 A24 1.84328 -0.00769 -0.00233 0.00386 0.00152 1.84480 A25 1.97696 0.00010 -0.00190 0.00009 -0.00183 1.97514 A26 1.94618 0.00576 0.00206 -0.00332 -0.00124 1.94494 A27 2.14590 0.01646 0.00240 -0.01113 -0.00867 2.13723 A28 2.25607 -0.01539 -0.00216 0.00977 0.00769 2.26375 A29 1.87979 -0.00104 0.00030 0.00133 0.00163 1.88143 A30 2.12761 0.00144 0.00002 -0.00032 -0.00031 2.12730 A31 1.94683 -0.00279 -0.00111 0.00049 -0.00071 1.94612 A32 2.20834 0.00138 0.00121 0.00016 0.00136 2.20970 A33 1.85209 0.00131 0.00060 0.00147 0.00197 1.85405 A34 2.10548 0.00792 0.00324 -0.00375 -0.00049 2.10498 A35 2.31549 -0.00922 -0.00312 0.00353 0.00043 2.31592 A36 2.30796 -0.00186 -0.00283 0.00022 -0.00248 2.30548 A37 1.88897 0.00050 0.00056 -0.00144 -0.00087 1.88810 A38 2.07978 0.00133 0.00038 0.00276 0.00323 2.08300 A39 2.26566 -0.00066 -0.00094 -0.00154 -0.00248 2.26318 A40 1.93430 -0.00022 0.00001 -0.00196 -0.00198 1.93232 A41 2.08252 0.00090 0.00112 0.00367 0.00479 2.08732 A42 1.98802 0.00015 0.00071 -0.00198 -0.00128 1.98674 A43 2.18929 -0.00049 -0.00097 0.00149 0.00053 2.18982 A44 2.10287 0.00035 -0.00006 0.00126 0.00119 2.10406 A45 2.05224 0.00008 -0.00037 -0.00071 -0.00108 2.05116 A46 2.14715 -0.00031 0.00039 0.00008 0.00048 2.14764 A47 2.08379 0.00023 -0.00003 0.00063 0.00060 2.08438 A48 2.04750 -0.00005 0.00015 -0.00101 -0.00085 2.04665 A49 2.15445 0.00000 0.00033 -0.00104 -0.00071 2.15374 A50 2.07484 0.00003 0.00016 0.00046 0.00062 2.07546 A51 1.98682 0.00033 -0.00005 -0.00121 -0.00127 1.98555 A52 1.85669 0.00203 -0.00031 -0.00127 -0.00163 1.85505 A53 2.20369 -0.00140 0.00107 0.00115 0.00228 2.20597 A54 2.22270 -0.00064 -0.00076 0.00017 -0.00061 2.22210 A55 1.94695 -0.00189 -0.00103 0.00286 0.00183 1.94879 A56 1.79325 0.00330 -0.00127 -0.00264 -0.00391 1.78934 A57 1.93280 0.00034 0.00305 -0.00421 -0.00115 1.93165 A58 1.98350 0.00187 -0.00173 0.00141 -0.00032 1.98318 A59 1.94026 0.00058 0.00002 -0.00081 -0.00079 1.93947 A60 1.86058 -0.00413 0.00105 0.00316 0.00420 1.86478 A61 1.76938 -0.00059 0.00006 0.00131 0.00134 1.77072 A62 1.91789 0.00118 0.00027 -0.00018 0.00009 1.91799 A63 1.97430 -0.00077 0.00014 -0.00335 -0.00321 1.97110 A64 1.92362 0.00318 -0.00045 0.00333 0.00289 1.92651 A65 1.95357 -0.00272 0.00020 -0.00225 -0.00204 1.95153 A66 1.92036 -0.00014 -0.00021 0.00125 0.00104 1.92139 A67 1.98896 0.00023 -0.00023 0.00011 -0.00011 1.98885 A68 1.54690 0.00068 -0.00133 -0.00119 -0.00261 1.54429 A69 1.55432 -0.00089 0.00133 -0.00622 -0.00490 1.54942 A70 1.52726 -0.00056 0.00459 -0.00760 -0.00308 1.52418 A71 1.65689 0.00083 -0.00517 0.01574 0.01060 1.66749 A72 1.94396 0.00099 -0.00067 0.00175 0.00110 1.94506 A73 1.99253 0.00078 0.00276 -0.00286 -0.00012 1.99241 A74 1.80446 -0.00663 -0.00599 0.00526 -0.00074 1.80372 A75 1.84708 -0.00036 -0.00058 0.00091 0.00034 1.84742 A76 1.92934 0.00235 0.00583 -0.01382 -0.00796 1.92138 A77 1.94864 0.00307 -0.00106 0.00813 0.00704 1.95569 A78 2.03050 0.00004 -0.00981 0.01740 0.00759 2.03809 A79 1.81667 0.00177 0.00209 0.00427 0.00641 1.82308 A80 1.95107 -0.00066 0.00830 -0.01782 -0.00948 1.94159 A81 1.88978 -0.00080 -0.00624 0.00648 0.00023 1.89002 A82 1.87671 0.00015 0.00119 -0.00305 -0.00187 1.87484 A83 1.89415 -0.00055 0.00464 -0.00782 -0.00307 1.89108 A84 1.95404 0.00030 -0.00522 0.01213 0.00700 1.96104 A85 1.87953 -0.00069 0.00398 -0.01025 -0.00637 1.87316 A86 2.00698 0.00002 0.00197 -0.00435 -0.00235 2.00463 A87 1.84518 0.00015 -0.00118 0.00320 0.00198 1.84716 A88 1.88275 -0.00013 0.00094 -0.00258 -0.00151 1.88124 A89 1.88757 0.00037 -0.00065 0.00225 0.00147 1.88904 A90 1.88529 0.00005 0.00053 -0.00213 -0.00161 1.88368 A91 1.87031 -0.00027 -0.00017 -0.00155 -0.00174 1.86858 A92 1.62456 -0.00001 0.00160 -0.00483 -0.00324 1.62132 A93 2.12828 0.00054 -0.00137 0.01118 0.00981 2.13809 A94 1.93400 -0.00026 0.00048 -0.00366 -0.00318 1.93082 A95 1.95034 -0.00020 -0.00027 -0.00319 -0.00346 1.94687 A96 2.00655 -0.00036 -0.00023 -0.00327 -0.00351 2.00304 A97 1.87396 0.00012 -0.00027 0.00262 0.00235 1.87631 A98 1.94012 0.00010 -0.00032 0.00195 0.00163 1.94175 A99 1.94155 0.00016 -0.00002 0.00232 0.00230 1.94385 A100 1.90514 -0.00017 0.00072 -0.00425 -0.00353 1.90161 A101 1.90265 -0.00007 -0.00013 -0.00096 -0.00109 1.90156 A102 1.89974 -0.00014 0.00003 -0.00182 -0.00179 1.89795 A103 2.08003 -0.00012 -0.00061 -0.00229 -0.00290 2.07713 A104 1.93505 0.00014 -0.00016 0.00222 0.00206 1.93711 A105 1.92827 -0.00009 0.00072 -0.00107 -0.00035 1.92792 A106 1.86359 0.00002 -0.00015 0.00136 0.00121 1.86480 A107 1.90804 -0.00003 -0.00007 -0.00115 -0.00123 1.90681 A108 1.92232 -0.00000 -0.00025 0.00034 0.00008 1.92241 A109 1.90609 -0.00004 -0.00010 -0.00168 -0.00178 1.90431 A110 3.21121 -0.00006 -0.00385 0.00952 0.00570 3.21691 A111 3.18415 0.00027 -0.00058 0.00814 0.00752 3.19167 A112 3.01043 0.00047 0.00619 0.01543 0.02159 3.03203 A113 3.12769 -0.00055 0.00396 -0.00728 -0.00338 3.12431 D1 1.46333 0.00009 -0.00784 0.00220 -0.00566 1.45767 D2 -2.56361 -0.00113 -0.00746 -0.00404 -0.01148 -2.57509 D3 -0.65861 -0.00038 -0.00717 -0.00289 -0.01006 -0.66867 D4 0.43157 -0.00008 0.01264 -0.02357 -0.01092 0.42065 D5 -1.86311 0.00027 0.01323 -0.03179 -0.01857 -1.88168 D6 2.56535 -0.00114 0.01400 -0.02721 -0.01320 2.55215 D7 1.10529 -0.00049 -0.00140 0.03604 0.03468 1.13997 D8 -0.96788 0.00342 -0.00187 0.03297 0.03109 -0.93679 D9 -3.07030 0.00398 0.00094 0.03694 0.03786 -3.03244 D10 -2.96399 -0.00365 0.02272 -0.02578 -0.00305 -2.96704 D11 -0.92615 -0.00335 0.02330 -0.03295 -0.00965 -0.93580 D12 1.16806 -0.00155 0.02297 -0.01801 0.00498 1.17303 D13 -0.87852 0.00066 0.02430 -0.02065 0.00365 -0.87487 D14 1.15932 0.00096 0.02488 -0.02782 -0.00295 1.15636 D15 -3.02966 0.00276 0.02456 -0.01288 0.01167 -3.01799 D16 1.19581 -0.00222 0.02551 -0.02318 0.00233 1.19815 D17 -3.04953 -0.00192 0.02609 -0.03035 -0.00427 -3.05380 D18 -0.95532 -0.00012 0.02577 -0.01541 0.01035 -0.94497 D19 2.08680 0.00283 -0.00211 0.02597 0.02390 2.11070 D20 -2.14967 0.00151 -0.00020 0.02045 0.02026 -2.12941 D21 -0.14057 0.00177 0.00178 0.01320 0.01498 -0.12559 D22 0.46973 -0.00618 -0.00434 -0.02214 -0.02649 0.44324 D23 -1.66141 -0.00945 -0.00100 -0.02368 -0.02467 -1.68608 D24 2.64064 -0.00654 -0.00281 -0.02421 -0.02702 2.61362 D25 -1.67987 -0.00028 -0.00343 -0.01570 -0.01913 -1.69901 D26 2.47217 -0.00355 -0.00008 -0.01724 -0.01732 2.45486 D27 0.49104 -0.00065 -0.00189 -0.01777 -0.01967 0.47137 D28 2.60619 0.00307 -0.00300 -0.00846 -0.01147 2.59472 D29 0.47506 -0.00020 0.00034 -0.01000 -0.00965 0.46540 D30 -1.50608 0.00270 -0.00147 -0.01053 -0.01200 -1.51808 D31 1.92802 -0.00414 -0.00465 -0.01183 -0.01647 1.91155 D32 -2.34743 -0.01036 -0.00586 -0.00820 -0.01404 -2.36146 D33 -0.25661 -0.00193 -0.00338 -0.01204 -0.01539 -0.27200 D34 0.81483 0.00198 -0.02164 0.02279 0.00116 0.81598 D35 -2.39138 0.00264 -0.00417 0.02234 0.01815 -2.37323 D36 2.89621 0.00015 -0.01981 0.02324 0.00344 2.89965 D37 -0.31000 0.00081 -0.00235 0.02278 0.02043 -0.28956 D38 -1.23256 -0.00135 -0.02246 0.02391 0.00145 -1.23111 D39 1.84441 -0.00069 -0.00500 0.02345 0.01845 1.86287 D40 0.54654 0.00091 0.00379 0.00599 0.00978 0.55632 D41 -1.48837 -0.00289 0.00416 0.00161 0.00577 -1.48260 D42 2.64112 -0.00304 0.00413 0.00252 0.00664 2.64777 D43 -1.62443 0.00364 0.00254 0.00636 0.00891 -1.61552 D44 2.62385 -0.00017 0.00291 0.00198 0.00490 2.62875 D45 0.47016 -0.00032 0.00288 0.00289 0.00577 0.47593 D46 2.58232 0.00939 0.00540 0.00368 0.00909 2.59141 D47 0.54741 0.00559 0.00577 -0.00070 0.00507 0.55249 D48 -1.60628 0.00543 0.00574 0.00021 0.00594 -1.60034 D49 -0.03909 -0.00012 0.00542 0.00667 0.01199 -0.02710 D50 3.07364 0.00087 0.01101 0.01821 0.02907 3.10271 D51 -3.12818 -0.00001 -0.00873 0.00664 -0.00204 -3.13022 D52 -0.01545 0.00098 -0.00314 0.01818 0.01504 -0.00041 D53 -3.08683 -0.00171 -0.00997 -0.00619 -0.01629 -3.10312 D54 0.06950 -0.00120 -0.00983 -0.00937 -0.01931 0.05019 D55 -0.00214 -0.00051 0.00544 -0.00702 -0.00158 -0.00373 D56 -3.12900 0.00001 0.00559 -0.01020 -0.00460 -3.13360 D57 0.02630 -0.00098 -0.00053 -0.02139 -0.02192 0.00438 D58 -2.98122 -0.00018 -0.00513 -0.03003 -0.03515 -3.01637 D59 3.13740 0.00007 0.00535 -0.00921 -0.00388 3.13352 D60 0.12989 0.00086 0.00076 -0.01785 -0.01712 0.11277 D61 2.98785 0.00050 -0.01209 0.03155 0.01941 3.00726 D62 -0.02691 0.00059 0.00393 0.01637 0.02030 -0.00661 D63 -0.31081 0.00166 -0.00601 0.04083 0.03485 -0.27597 D64 2.95761 0.00175 0.01002 0.02565 0.03573 2.99334 D65 0.79800 0.00130 0.01626 0.00775 0.02403 0.82203 D66 -2.36294 0.00074 0.02050 0.00010 0.02073 -2.34220 D67 -2.16804 0.00077 0.00973 -0.00311 0.00662 -2.16143 D68 0.95421 0.00021 0.01397 -0.01076 0.00332 0.95753 D69 -1.70335 0.00054 0.03248 -0.06426 -0.03204 -1.73539 D70 0.27773 0.00061 0.03251 -0.05623 -0.02388 0.25385 D71 2.37767 0.00051 0.03728 -0.07186 -0.03441 2.34326 D72 1.59215 0.00022 0.02822 -0.06237 -0.03433 1.55782 D73 -2.70995 0.00029 0.02825 -0.05434 -0.02618 -2.73613 D74 -0.61001 0.00019 0.03302 -0.06997 -0.03670 -0.64671 D75 -0.02226 0.00075 0.01516 0.00070 0.01589 -0.00638 D76 -3.12263 0.00004 0.00861 -0.00429 0.00438 -3.11825 D77 2.98131 0.00057 -0.00231 0.01696 0.01463 2.99594 D78 -0.11906 -0.00014 -0.00886 0.01197 0.00313 -0.11594 D79 0.01794 -0.00004 -0.00581 -0.00578 -0.01156 0.00638 D80 -3.13860 -0.00057 -0.00594 -0.00254 -0.00847 3.13612 D81 -3.01620 0.00030 0.00812 -0.01848 -0.01037 -3.02657 D82 0.11045 -0.00023 0.00799 -0.01524 -0.00728 0.10317 D83 3.13419 0.00028 0.00186 0.00491 0.00678 3.14097 D84 0.07605 0.00016 0.00611 -0.00579 0.00033 0.07639 D85 0.02891 -0.00031 -0.00387 0.00064 -0.00323 0.02568 D86 -3.02922 -0.00042 0.00037 -0.01006 -0.00968 -3.03890 D87 3.14046 -0.00005 -0.00109 0.00132 0.00022 3.14067 D88 -0.00386 -0.00009 -0.00121 0.00042 -0.00081 -0.00467 D89 0.08741 -0.00016 0.00338 -0.00989 -0.00652 0.08090 D90 -3.05690 -0.00020 0.00326 -0.01080 -0.00754 -3.06444 D91 -3.08889 0.00003 -0.00209 0.00380 0.00171 -3.08718 D92 -0.07016 -0.00017 0.00449 -0.01141 -0.00692 -0.07707 D93 0.05532 0.00007 -0.00198 0.00467 0.00269 0.05802 D94 3.07406 -0.00012 0.00460 -0.01053 -0.00593 3.06813 D95 -0.02356 -0.00021 -0.00104 -0.00143 -0.00249 -0.02605 D96 3.11526 -0.00026 -0.00116 -0.00236 -0.00353 3.11173 D97 3.09300 -0.00018 -0.00259 0.01307 0.01048 3.10348 D98 -0.03080 0.00043 -0.00242 0.00924 0.00684 -0.02397 D99 -0.60259 -0.00213 -0.00226 0.00400 0.00174 -0.60086 D100 1.42811 0.00021 -0.00210 0.00582 0.00372 1.43183 D101 -2.71182 0.00041 -0.00256 0.00824 0.00569 -2.70613 D102 -2.70880 -0.00294 0.00069 0.00150 0.00219 -2.70660 D103 -0.67809 -0.00060 0.00084 0.00333 0.00417 -0.67392 D104 1.46517 -0.00040 0.00039 0.00575 0.00615 1.47131 D105 1.43087 -0.00193 0.00101 -0.00062 0.00039 1.43126 D106 -2.82161 0.00041 0.00117 0.00120 0.00236 -2.81924 D107 -0.67835 0.00061 0.00072 0.00362 0.00434 -0.67401 D108 -1.21322 0.00093 -0.00553 -0.01307 -0.01861 -1.23183 D109 0.96150 -0.00084 -0.00461 -0.01303 -0.01764 0.94386 D110 3.13187 -0.00092 -0.00604 -0.00967 -0.01570 3.11617 D111 1.61571 0.00015 0.00623 -0.00818 -0.00196 1.61375 D112 -0.70656 -0.00039 0.00772 -0.01979 -0.01206 -0.71862 D113 -2.69426 -0.00012 0.00746 -0.01434 -0.00688 -2.70115 D114 0.47590 -0.00075 0.01924 -0.02694 -0.00767 0.46823 D115 2.56651 0.00006 0.01995 -0.02648 -0.00650 2.56001 D116 -1.59619 -0.00019 0.01614 -0.01454 0.00160 -1.59458 D117 -2.79783 -0.00032 0.02572 -0.01212 0.01360 -2.78423 D118 -0.70721 0.00050 0.02642 -0.01166 0.01477 -0.69244 D119 1.41327 0.00025 0.02262 0.00028 0.02287 1.43615 D120 -2.51014 -0.00037 0.05362 -0.05829 -0.00470 -2.51485 D121 -0.43687 -0.00025 0.04304 -0.03935 0.00368 -0.43319 D122 1.59297 -0.00025 0.05386 -0.05651 -0.00265 1.59032 D123 -0.42813 0.00021 0.05609 -0.06123 -0.00518 -0.43331 D124 1.64514 0.00033 0.04550 -0.04229 0.00320 1.64834 D125 -2.60820 0.00033 0.05633 -0.05944 -0.00313 -2.61133 D126 1.70613 0.00001 0.05127 -0.04575 0.00552 1.71165 D127 -2.50378 0.00013 0.04068 -0.02681 0.01391 -2.48988 D128 -0.47394 0.00012 0.05151 -0.04396 0.00757 -0.46637 D129 -2.99203 0.00015 0.03607 -0.03441 0.00168 -2.99034 D130 -0.91484 0.00042 0.02442 -0.01353 0.01090 -0.90394 D131 1.12621 0.00048 0.03535 -0.02895 0.00634 1.13255 D132 0.28072 -0.00032 0.02988 -0.04984 -0.01991 0.26081 D133 2.35791 -0.00005 0.01822 -0.02897 -0.01069 2.34722 D134 -1.88422 0.00001 0.02916 -0.04438 -0.01525 -1.89947 D135 -2.54329 -0.00090 0.01956 -0.06778 -0.04809 -2.59138 D136 -0.52220 -0.00097 0.01764 -0.06342 -0.04572 -0.56791 D137 1.58309 -0.00099 0.02104 -0.07086 -0.04996 1.53313 D138 0.61220 -0.00035 0.01561 -0.06050 -0.04471 0.56749 D139 2.63330 -0.00042 0.01369 -0.05614 -0.04234 2.59096 D140 -1.54460 -0.00044 0.01709 -0.06358 -0.04658 -1.59118 D141 3.11410 0.00018 -0.00739 0.01741 0.01003 3.12413 D142 -1.23873 0.00018 -0.00602 0.01230 0.00628 -1.23245 D143 1.19683 0.00051 -0.00785 0.02189 0.01404 1.21086 D144 3.13906 0.00008 -0.00033 0.00934 0.00900 -3.13512 D145 -1.06150 0.00000 0.00019 0.00691 0.00711 -1.05439 D146 1.05864 -0.00000 -0.00000 0.00755 0.00754 1.06618 D147 -0.70459 0.00005 -0.01096 0.01552 0.00457 -0.70002 D148 1.41356 0.00005 -0.01067 0.01482 0.00416 1.41772 D149 -2.79879 -0.00003 -0.01047 0.01302 0.00254 -2.79624 Item Value Threshold Converged? Maximum Force 0.016455 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.223879 0.001800 NO RMS Displacement 0.050289 0.001200 NO Predicted change in Energy=-6.734177D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:23:07 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.356219 14.296316 -0.064954 2 8 0 21.469727 13.992019 0.872513 3 8 0 18.947279 13.699159 0.235916 4 8 0 20.025140 15.901856 -0.212194 5 6 0 20.768997 16.759827 -1.111510 6 1 0 20.573670 16.436274 -2.137431 7 1 0 21.844541 16.679730 -0.917255 8 6 0 20.356180 18.212970 -0.931888 9 1 0 20.804468 18.794940 -1.744564 10 8 0 18.904013 18.343827 -1.065431 11 6 0 18.357653 18.879697 0.100904 12 1 0 17.999351 19.902937 -0.045867 13 7 0 17.141696 18.066174 0.416481 14 6 0 17.146698 16.712967 0.391847 15 1 0 18.032841 16.146957 0.116011 16 7 0 15.967072 16.214167 0.752858 17 6 0 15.147584 17.308268 1.022068 18 6 0 13.758011 17.411334 1.308092 19 8 0 12.897256 16.521125 1.386213 20 7 0 13.382932 18.760835 1.482324 21 1 0 12.398061 18.889154 1.688508 22 6 0 14.213257 19.853727 1.308237 23 7 0 13.683505 21.081328 1.517987 24 1 0 14.278809 21.878108 1.343135 25 1 0 12.711006 21.236911 1.728225 26 7 0 15.475982 19.746355 0.957077 27 6 0 15.893169 18.473830 0.813966 28 6 0 20.708652 18.908127 0.409617 29 1 0 21.576115 18.442429 0.890739 30 6 0 19.413724 18.762773 1.208419 31 1 0 19.360256 17.771595 1.671169 32 1 0 19.318220 19.538177 1.970884 33 8 0 20.915441 20.285658 0.215746 34 78 0 15.728105 14.213746 1.022618 35 7 0 17.459089 14.212192 2.133760 36 7 0 13.930824 14.323633 -0.096078 37 7 0 15.735209 12.110755 1.190599 38 1 0 15.324624 11.654490 0.374536 39 1 0 16.714108 11.810087 1.215934 40 1 0 15.266746 11.744703 2.021485 41 1 0 13.349000 13.486580 -0.113851 42 1 0 13.389542 15.087865 0.356604 43 1 0 14.113781 14.589589 -1.065388 44 1 0 17.625881 15.121508 2.565802 45 1 0 17.464411 13.534908 2.898309 46 1 0 18.309790 13.980183 1.320684 47 15 0 22.346435 20.657918 -0.630924 48 8 0 22.008072 20.752101 -2.092590 49 8 0 23.418496 19.744628 -0.107636 50 8 0 22.451650 22.169486 0.042968 51 6 0 23.580379 22.925087 -0.365845 52 1 0 23.535595 23.890465 0.151016 53 1 0 24.517214 22.419081 -0.096074 54 1 0 23.573429 23.100382 -1.450488 55 8 0 20.687954 13.918959 -1.615556 56 6 0 21.673449 12.919701 -1.890643 57 1 0 22.526151 13.013747 -1.213111 58 1 0 21.240718 11.916371 -1.790498 59 1 0 21.995716 13.068799 -2.924221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1206454 0.0564686 0.0403470 Leave Link 202 at Mon Dec 8 19:23:07 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4615.1234482132 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:23:07 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= 19306 NPrTT= 120500 LenC2= 14873 LenP2D= 49156. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.06D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 562 562 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:23:08 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:23:08 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.007038 0.008615 -0.040656 Rot= 1.000000 -0.000426 0.000091 0.000100 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31443685891 Leave Link 401 at Mon Dec 8 19:23:09 2025, MaxMem= 4026531840 cpu: 34.4 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45815347052 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45815347052 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-03 BMatP= 6.08D-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= 1.727 Goal= None Shift= 0.000 GapD= 1.727 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.10D-04 MaxDP=9.59D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-04 CP: 1.00D+00 E= -2465.46422451479 Delta-E= -0.006071044277 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46422451479 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-05 BMatP= 6.08D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.147D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.147D-01 0.101D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=3.28D-03 DE=-6.07D-03 OVMax= 3.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.32D-05 CP: 1.00D+00 1.04D+00 E= -2465.46420373740 Delta-E= 0.000020777396 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46422451479 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 9.77D-05 IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01 Coeff-Com: -0.224D-01 0.603D+00 0.420D+00 Coeff-En: 0.000D+00 0.544D+00 0.456D+00 Coeff: -0.829D-02 0.565D+00 0.443D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=1.55D-03 DE= 2.08D-05 OVMax= 1.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.07D+00 5.01D-01 E= -2465.46434686575 Delta-E= -0.000143128347 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46434686575 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 9.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.977D-02 0.200D+00 0.256D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.199D-01 0.980D+00 Coeff: -0.976D-02 0.200D+00 0.256D+00 0.554D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=5.65D-04 DE=-1.43D-04 OVMax= 5.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 1.00D+00 1.08D+00 5.31D-01 6.59D-01 E= -2465.46435832007 Delta-E= -0.000011454325 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46435832007 IErMin= 5 ErrMin= 5.34D-05 ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.182D-01 0.792D-01 0.320D+00 0.584D+00 Coeff: -0.197D-02 0.182D-01 0.792D-01 0.320D+00 0.584D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=1.88D-04 DE=-1.15D-05 OVMax= 3.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.08D+00 5.53D-01 7.69D-01 7.86D-01 E= -2465.46435967293 Delta-E= -0.000001352864 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46435967293 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-04-0.150D-01 0.175D-01 0.133D+00 0.374D+00 0.490D+00 Coeff: 0.267D-04-0.150D-01 0.175D-01 0.133D+00 0.374D+00 0.490D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=8.57D-05 DE=-1.35D-06 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.53D-07 CP: 1.00D+00 1.08D+00 5.59D-01 7.92D-01 8.50D-01 CP: 6.23D-01 E= -2465.46436000016 Delta-E= -0.000000327225 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46436000016 IErMin= 7 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.967D-02-0.551D-03 0.288D-01 0.114D+00 0.231D+00 Coeff-Com: 0.636D+00 Coeff: 0.222D-03-0.967D-02-0.551D-03 0.288D-01 0.114D+00 0.231D+00 Coeff: 0.636D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=4.12D-05 DE=-3.27D-07 OVMax= 6.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.08D+00 5.60D-01 8.00D-01 8.74D-01 CP: 7.08D-01 9.19D-01 E= -2465.46436001902 Delta-E= -0.000000018862 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46436001902 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.340D-02-0.351D-02-0.599D-02 0.395D-02 0.567D-01 Coeff-Com: 0.397D+00 0.555D+00 Coeff: 0.135D-03-0.340D-02-0.351D-02-0.599D-02 0.395D-02 0.567D-01 Coeff: 0.397D+00 0.555D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.10D-05 DE=-1.89D-08 OVMax= 2.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.08D+00 5.60D-01 8.04D-01 8.87D-01 CP: 7.28D-01 1.04D+00 6.92D-01 E= -2465.46436002481 Delta-E= -0.000000005784 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46436002481 IErMin= 9 ErrMin= 8.17D-07 ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04 0.180D-03-0.185D-02-0.962D-02-0.223D-01-0.181D-01 Coeff-Com: 0.922D-01 0.322D+00 0.638D+00 Coeff: 0.303D-04 0.180D-03-0.185D-02-0.962D-02-0.223D-01-0.181D-01 Coeff: 0.922D-01 0.322D+00 0.638D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=1.06D-05 DE=-5.78D-09 OVMax= 1.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.08D+00 5.60D-01 8.06D-01 8.92D-01 CP: 7.42D-01 1.08D+00 8.26D-01 6.99D-01 E= -2465.46436002547 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46436002547 IErMin=10 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 8.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-06 0.674D-03-0.666D-03-0.548D-02-0.153D-01-0.208D-01 Coeff-Com: 0.118D-02 0.128D+00 0.419D+00 0.494D+00 Coeff: -0.115D-06 0.674D-03-0.666D-03-0.548D-02-0.153D-01-0.208D-01 Coeff: 0.118D-02 0.128D+00 0.419D+00 0.494D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.79D-06 DE=-6.64D-10 OVMax= 3.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.08D+00 5.60D-01 8.07D-01 8.93D-01 CP: 7.44D-01 1.10D+00 8.40D-01 8.04D-01 5.97D-01 E= -2465.46436002604 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46436002604 IErMin=11 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.389D-03-0.224D-03-0.237D-02-0.700D-02-0.106D-01 Coeff-Com: -0.677D-02 0.468D-01 0.190D+00 0.281D+00 0.509D+00 Coeff: -0.274D-05 0.389D-03-0.224D-03-0.237D-02-0.700D-02-0.106D-01 Coeff: -0.677D-02 0.468D-01 0.190D+00 0.281D+00 0.509D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=7.35D-07 DE=-5.73D-10 OVMax= 8.85D-07 SCF Done: E(RB3LYP) = -2465.46436003 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0386 KE= 2.373867476993D+03 PE=-1.500039229383D+04 EE= 5.545937008595D+03 Leave Link 502 at Mon Dec 8 19:23:38 2025, MaxMem= 4026531840 cpu: 696.9 elap: 29.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:23:38 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= 19306 NPrTT= 120500 LenC2= 14873 LenP2D= 49156. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:23:39 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:23:39 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:23:48 2025, MaxMem= 4026531840 cpu: 205.9 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.31175120D+01-5.84885076D+00 2.75613005D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000180972 0.001741092 0.000328495 2 8 0.000160156 -0.000616613 -0.000277099 3 8 0.000458250 -0.000686522 -0.000845968 4 8 -0.000332188 -0.000695157 -0.001048978 5 6 0.000046262 0.000157297 0.001999879 6 1 -0.000690246 -0.000308541 0.000000809 7 1 -0.000186586 0.000007103 0.000295278 8 6 0.000725017 0.000325571 -0.001795933 9 1 0.000342253 -0.000211111 -0.000102605 10 8 0.000351633 -0.000028607 0.000428879 11 6 -0.000198632 0.000222731 0.000095288 12 1 -0.000330809 0.000045143 0.000184344 13 7 0.000136685 0.000447301 0.001209989 14 6 0.000253083 0.000359958 -0.001147187 15 1 -0.000156798 -0.000089327 -0.000849650 16 7 -0.000453321 0.001148596 0.001902402 17 6 0.000621843 -0.000334243 -0.001825092 18 6 -0.000696543 -0.000716711 0.000210141 19 8 0.000666772 0.000399804 -0.000563591 20 7 -0.000086741 0.000323805 -0.000164304 21 1 -0.000031858 0.000149350 0.000266211 22 6 -0.000737377 -0.000142593 0.000177645 23 7 0.000309159 -0.000302179 0.000282787 24 1 -0.000005475 0.000086027 -0.000035525 25 1 -0.000158301 0.000076445 -0.000200498 26 7 0.000484010 -0.000434516 -0.000186216 27 6 0.000144758 0.000314056 -0.000421035 28 6 -0.000103652 -0.000776106 -0.000251153 29 1 -0.000162849 -0.000075372 -0.000008892 30 6 0.000394058 0.000274751 -0.000089447 31 1 0.000218102 0.000124695 0.000082094 32 1 0.000051712 -0.000029599 0.000121939 33 8 0.000077558 0.000406292 0.000067315 34 78 -0.000637226 -0.001444265 0.002212090 35 7 -0.000620193 -0.000244853 0.000731823 36 7 0.000632004 0.001898409 -0.001071869 37 7 0.000237251 0.000011856 -0.001103144 38 1 -0.000271884 -0.000354764 0.000339842 39 1 0.000028745 0.000118895 -0.000256707 40 1 0.000121220 0.000280006 0.000168459 41 1 -0.000386273 -0.000045287 0.000480885 42 1 -0.000586279 -0.001446454 0.000685446 43 1 0.000213332 -0.000377098 -0.000168728 44 1 -0.000269961 0.000078939 0.000326164 45 1 0.000019299 0.000265822 0.000038191 46 1 0.000675476 -0.000154201 -0.001221832 47 15 -0.001016181 0.001150325 0.001281441 48 8 0.000587997 -0.000383835 -0.000349911 49 8 0.000152549 -0.000311491 -0.000555071 50 8 0.000254533 -0.000462632 0.000066427 51 6 0.000221690 0.000517307 -0.000306283 52 1 -0.000143424 -0.000078255 0.000015770 53 1 0.000002422 -0.000086978 0.000011702 54 1 -0.000085914 -0.000064814 0.000013045 55 8 -0.001086436 0.000219939 0.001007590 56 6 0.000630115 -0.000362199 -0.000147877 57 1 -0.000008596 0.000041399 -0.000009396 58 1 0.000019380 -0.000054648 0.000005641 59 1 0.000025448 0.000126058 -0.000034018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212090 RMS 0.000599986 Leave Link 716 at Mon Dec 8 19:23:48 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 0.003737820 RMS 0.000483129 Search for a local minimum. Step number 24 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48313D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 DE= -4.42D-04 DEPred=-6.73D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4000D+00 6.5652D-01 Trust test= 6.56D-01 RLast= 2.19D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00202 0.00269 0.00413 0.00496 Eigenvalues --- 0.00598 0.00644 0.00673 0.00842 0.01081 Eigenvalues --- 0.01124 0.01186 0.01356 0.01577 0.01660 Eigenvalues --- 0.01737 0.01824 0.01906 0.02050 0.02204 Eigenvalues --- 0.02316 0.02388 0.02509 0.02759 0.02805 Eigenvalues --- 0.02884 0.03011 0.03138 0.03187 0.03359 Eigenvalues --- 0.03441 0.03582 0.03697 0.03865 0.03905 Eigenvalues --- 0.03947 0.04124 0.04288 0.04699 0.04864 Eigenvalues --- 0.05003 0.05427 0.05674 0.05741 0.05891 Eigenvalues --- 0.06275 0.06506 0.06699 0.07340 0.07427 Eigenvalues --- 0.08050 0.08533 0.09762 0.09872 0.10198 Eigenvalues --- 0.10299 0.10375 0.11368 0.11530 0.11660 Eigenvalues --- 0.12181 0.13647 0.14089 0.14421 0.14636 Eigenvalues --- 0.14943 0.15250 0.15532 0.15593 0.15715 Eigenvalues --- 0.15952 0.15959 0.15981 0.15988 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16065 0.16084 0.16222 0.16361 Eigenvalues --- 0.16683 0.16843 0.17474 0.17705 0.17826 Eigenvalues --- 0.18498 0.18769 0.20036 0.20562 0.21230 Eigenvalues --- 0.21856 0.23340 0.23570 0.23947 0.24395 Eigenvalues --- 0.24595 0.24770 0.24909 0.24955 0.24981 Eigenvalues --- 0.25001 0.25045 0.25100 0.25431 0.26199 Eigenvalues --- 0.27927 0.28631 0.28934 0.31296 0.32661 Eigenvalues --- 0.33201 0.33471 0.34172 0.34183 0.34199 Eigenvalues --- 0.34280 0.34310 0.34322 0.34363 0.34401 Eigenvalues --- 0.34585 0.34591 0.34725 0.34855 0.34975 Eigenvalues --- 0.35094 0.35910 0.36192 0.36341 0.37532 Eigenvalues --- 0.37889 0.39959 0.40956 0.42091 0.42750 Eigenvalues --- 0.43029 0.43225 0.43313 0.43460 0.43521 Eigenvalues --- 0.43662 0.43718 0.43791 0.43977 0.44297 Eigenvalues --- 0.44468 0.45382 0.46949 0.49066 0.49644 Eigenvalues --- 0.50569 0.52944 0.53712 0.54765 0.59117 Eigenvalues --- 0.61298 0.62223 0.62912 0.65645 0.66300 Eigenvalues --- 0.68344 0.71384 0.93255 1.59448 2.25173 Eigenvalues --- 13.02198 RFO step: Lambda=-3.73158694D-04 EMin= 8.11693247D-04 Quartic linear search produced a step of -0.24091. Iteration 1 RMS(Cart)= 0.03670436 RMS(Int)= 0.00057142 Iteration 2 RMS(Cart)= 0.00082236 RMS(Int)= 0.00001814 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001813 ITry= 1 IFail=0 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81013 0.00007 0.00036 -0.00046 -0.00011 2.81003 R2 2.94714 -0.00031 -0.00072 0.00154 0.00081 2.94796 R3 3.11034 -0.00032 -0.00047 0.00058 0.00011 3.11045 R4 3.08020 -0.00086 -0.00074 -0.00134 -0.00208 3.07812 R5 2.73730 -0.00049 -0.00059 0.00028 -0.00031 2.73699 R6 2.06608 0.00021 0.00002 0.00027 0.00029 2.06637 R7 2.07091 -0.00013 -0.00007 -0.00010 -0.00017 2.07073 R8 2.87481 0.00005 0.00013 -0.00070 -0.00057 2.87424 R9 2.07017 0.00010 0.00007 0.00015 0.00022 2.07040 R10 2.76685 0.00027 -0.00020 0.00074 0.00053 2.76738 R11 2.93189 0.00003 0.00023 -0.00087 -0.00064 2.93124 R12 2.63615 0.00056 0.00057 0.00004 0.00062 2.63677 R13 2.06745 0.00013 0.00017 -0.00013 0.00003 2.06749 R14 2.82826 0.00048 0.00069 0.00011 0.00081 2.82906 R15 2.90031 0.00038 0.00039 0.00081 0.00121 2.90152 R16 2.55763 0.00046 0.00051 -0.00027 0.00023 2.55787 R17 2.59313 -0.00015 -0.00030 0.00009 -0.00021 2.59292 R18 2.05425 0.00013 -0.00038 0.00061 0.00023 2.05448 R19 2.51458 0.00123 0.00116 -0.00019 0.00096 2.51554 R20 2.63282 -0.00106 -0.00029 -0.00041 -0.00070 2.63213 R21 3.84110 0.00164 0.00570 0.00331 0.00901 3.85011 R22 2.68803 0.00014 0.00092 -0.00060 0.00033 2.68835 R23 2.64409 0.00006 0.00024 -0.00027 -0.00002 2.64407 R24 2.34469 -0.00079 -0.00014 -0.00072 -0.00086 2.34383 R25 2.66725 0.00023 -0.00023 0.00099 0.00076 2.66802 R26 1.91688 0.00010 0.00010 -0.00003 0.00007 1.91695 R27 2.61450 -0.00026 -0.00026 -0.00028 -0.00054 2.61396 R28 2.55752 -0.00018 -0.00035 0.00041 0.00005 2.55757 R29 2.48505 0.00058 0.00027 -0.00002 0.00024 2.48530 R30 1.90836 0.00007 0.00006 -0.00003 0.00003 1.90839 R31 1.90306 0.00012 0.00011 -0.00002 0.00009 1.90315 R32 2.54507 -0.00038 -0.00040 0.00021 -0.00019 2.54488 R33 2.07082 -0.00010 -0.00008 0.00007 -0.00001 2.07081 R34 2.88828 -0.00027 -0.00020 0.00015 -0.00006 2.88823 R35 2.65770 0.00064 0.00001 0.00137 0.00138 2.65908 R36 2.06960 -0.00009 -0.00016 0.00032 0.00016 2.06976 R37 2.06294 0.00006 0.00012 -0.00024 -0.00012 2.06282 R38 3.21985 -0.00005 -0.00051 -0.00022 -0.00073 3.21912 R39 3.88703 -0.00023 0.00086 -0.00355 -0.00268 3.88434 R40 4.00594 0.00015 -0.00115 0.00283 0.00168 4.00762 R41 3.98676 -0.00012 -0.00043 -0.00090 -0.00133 3.98543 R42 1.92839 0.00016 0.00016 0.00011 0.00027 1.92866 R43 1.93018 -0.00015 -0.00020 -0.00003 -0.00023 1.92995 R44 2.26658 0.00134 -0.00196 0.01381 0.01184 2.27842 R45 1.92668 0.00025 0.00015 -0.00018 -0.00003 1.92665 R46 1.96564 -0.00046 0.00047 -0.00148 -0.00101 1.96463 R47 1.93064 0.00010 -0.00003 0.00038 0.00034 1.93098 R48 1.92967 -0.00000 0.00010 -0.00037 -0.00027 1.92940 R49 1.93574 -0.00001 -0.00012 0.00057 0.00045 1.93618 R50 1.93069 -0.00002 -0.00000 0.00004 0.00004 1.93073 R51 2.84077 0.00018 0.00029 0.00021 0.00050 2.84127 R52 2.83915 0.00010 0.00029 -0.00037 -0.00008 2.83907 R53 3.13378 -0.00023 -0.00101 0.00028 -0.00073 3.13305 R54 2.68054 0.00023 0.00036 -0.00008 0.00028 2.68082 R55 2.07104 -0.00006 -0.00011 -0.00004 -0.00015 2.07090 R56 2.07567 0.00005 -0.00007 0.00015 0.00008 2.07576 R57 2.07632 -0.00002 -0.00006 -0.00009 -0.00015 2.07616 R58 2.70263 0.00067 0.00058 0.00067 0.00125 2.70388 R59 2.06577 -0.00001 -0.00002 -0.00015 -0.00017 2.06560 R60 2.07350 0.00004 0.00002 -0.00024 -0.00022 2.07328 R61 2.06523 0.00006 0.00008 -0.00019 -0.00012 2.06511 A1 2.06747 0.00011 -0.00035 -0.00032 -0.00065 2.06682 A2 1.98956 0.00088 0.00113 -0.00123 -0.00010 1.98946 A3 1.98226 -0.00047 -0.00114 0.00203 0.00089 1.98315 A4 1.78139 0.00157 0.00148 0.00077 0.00225 1.78364 A5 1.85328 -0.00118 -0.00060 -0.00170 -0.00229 1.85099 A6 1.75348 -0.00098 -0.00038 0.00039 0.00001 1.75349 A7 2.12942 -0.00368 -0.00393 -0.00253 -0.00647 2.12296 A8 1.89183 -0.00180 -0.00272 -0.00110 -0.00382 1.88801 A9 1.92907 -0.00093 -0.00076 -0.00050 -0.00126 1.92781 A10 1.93170 0.00374 0.00398 0.00307 0.00706 1.93876 A11 1.89657 0.00062 0.00101 -0.00007 0.00094 1.89751 A12 1.92303 -0.00062 -0.00117 -0.00083 -0.00200 1.92103 A13 1.89148 -0.00105 -0.00038 -0.00063 -0.00101 1.89046 A14 1.88474 -0.00016 0.00069 -0.00268 -0.00199 1.88274 A15 1.92169 0.00043 -0.00185 0.00375 0.00191 1.92360 A16 2.05831 -0.00023 -0.00001 -0.00081 -0.00080 2.05752 A17 1.86578 0.00019 0.00185 0.00027 0.00212 1.86790 A18 1.88646 0.00012 0.00101 -0.00024 0.00077 1.88722 A19 1.83811 -0.00031 -0.00148 -0.00016 -0.00164 1.83647 A20 1.92466 0.00031 0.00112 0.00019 0.00130 1.92597 A21 1.95560 0.00021 -0.00034 0.00146 0.00112 1.95672 A22 1.86053 0.00029 0.00005 -0.00093 -0.00087 1.85965 A23 1.88028 -0.00043 -0.00010 -0.00154 -0.00163 1.87865 A24 1.84480 -0.00038 -0.00037 -0.00135 -0.00171 1.84309 A25 1.97514 0.00005 0.00044 -0.00013 0.00031 1.97545 A26 1.94494 0.00029 0.00030 0.00255 0.00284 1.94778 A27 2.13723 0.00059 0.00209 -0.00213 -0.00002 2.13721 A28 2.26375 -0.00022 -0.00185 0.00228 0.00044 2.26419 A29 1.88143 -0.00036 -0.00039 0.00008 -0.00033 1.88109 A30 2.12730 0.00003 0.00008 -0.00071 -0.00062 2.12668 A31 1.94612 0.00001 0.00017 0.00031 0.00046 1.94658 A32 2.20970 -0.00004 -0.00033 0.00036 0.00005 2.20974 A33 1.85405 -0.00034 -0.00047 -0.00061 -0.00112 1.85294 A34 2.10498 0.00010 0.00012 -0.00167 -0.00155 2.10343 A35 2.31592 0.00026 -0.00010 0.00397 0.00387 2.31979 A36 2.30548 -0.00067 0.00060 -0.00037 0.00021 2.30569 A37 1.88810 0.00050 0.00021 0.00077 0.00096 1.88906 A38 2.08300 0.00018 -0.00078 0.00073 -0.00006 2.08295 A39 2.26318 -0.00039 0.00060 -0.00039 0.00020 2.26338 A40 1.93232 0.00008 0.00048 -0.00073 -0.00025 1.93207 A41 2.08732 0.00031 -0.00115 0.00139 0.00022 2.08754 A42 1.98674 0.00029 0.00031 0.00037 0.00067 1.98741 A43 2.18982 -0.00028 -0.00013 0.00012 -0.00001 2.18982 A44 2.10406 0.00000 -0.00029 0.00007 -0.00023 2.10383 A45 2.05116 0.00002 0.00026 -0.00007 0.00020 2.05135 A46 2.14764 0.00011 -0.00012 0.00013 0.00001 2.14765 A47 2.08438 -0.00013 -0.00014 -0.00006 -0.00021 2.08418 A48 2.04665 0.00003 0.00020 -0.00055 -0.00036 2.04629 A49 2.15374 0.00001 0.00017 -0.00050 -0.00035 2.15339 A50 2.07546 -0.00006 -0.00015 -0.00057 -0.00074 2.07472 A51 1.98555 0.00016 0.00031 -0.00027 0.00004 1.98559 A52 1.85505 0.00018 0.00039 -0.00061 -0.00022 1.85483 A53 2.20597 0.00007 -0.00055 0.00066 0.00012 2.20608 A54 2.22210 -0.00026 0.00015 -0.00003 0.00012 2.22222 A55 1.94879 -0.00019 -0.00044 0.00070 0.00027 1.94905 A56 1.78934 0.00031 0.00094 -0.00185 -0.00091 1.78843 A57 1.93165 0.00026 0.00028 0.00122 0.00150 1.93315 A58 1.98318 -0.00007 0.00008 -0.00030 -0.00022 1.98296 A59 1.93947 0.00012 0.00019 0.00040 0.00059 1.94006 A60 1.86478 -0.00042 -0.00101 -0.00033 -0.00134 1.86344 A61 1.77072 0.00014 -0.00032 0.00035 0.00003 1.77075 A62 1.91799 0.00008 -0.00002 0.00137 0.00134 1.91933 A63 1.97110 0.00001 0.00077 -0.00113 -0.00036 1.97074 A64 1.92651 -0.00015 -0.00070 0.00141 0.00071 1.92723 A65 1.95153 -0.00004 0.00049 -0.00157 -0.00108 1.95045 A66 1.92139 -0.00003 -0.00025 -0.00028 -0.00053 1.92086 A67 1.98885 0.00057 0.00003 0.00091 0.00094 1.98979 A68 1.54429 -0.00035 0.00063 0.00150 0.00215 1.54645 A69 1.54942 0.00047 0.00118 -0.00135 -0.00017 1.54925 A70 1.52418 0.00009 0.00074 -0.00717 -0.00641 1.51777 A71 1.66749 -0.00020 -0.00255 0.00746 0.00490 1.67240 A72 1.94506 -0.00016 -0.00026 -0.00146 -0.00173 1.94332 A73 1.99241 0.00027 0.00003 0.00003 0.00005 1.99247 A74 1.80372 -0.00060 0.00018 -0.00019 -0.00001 1.80371 A75 1.84742 -0.00012 -0.00008 -0.00135 -0.00144 1.84597 A76 1.92138 0.00034 0.00192 -0.00494 -0.00303 1.91835 A77 1.95569 0.00029 -0.00170 0.00777 0.00608 1.96177 A78 2.03809 -0.00023 -0.00183 0.00788 0.00606 2.04414 A79 1.82308 0.00026 -0.00154 0.00132 -0.00021 1.82286 A80 1.94159 -0.00003 0.00228 -0.00853 -0.00625 1.93534 A81 1.89002 -0.00051 -0.00006 -0.00011 -0.00015 1.88987 A82 1.87484 0.00016 0.00045 -0.00132 -0.00088 1.87396 A83 1.89108 0.00038 0.00074 0.00072 0.00145 1.89253 A84 1.96104 0.00069 -0.00169 0.00891 0.00719 1.96823 A85 1.87316 -0.00016 0.00154 -0.00798 -0.00640 1.86676 A86 2.00463 -0.00055 0.00057 -0.00288 -0.00233 2.00230 A87 1.84716 -0.00005 -0.00048 0.00204 0.00157 1.84874 A88 1.88124 -0.00018 0.00036 -0.00203 -0.00172 1.87952 A89 1.88904 0.00027 -0.00035 0.00216 0.00187 1.89091 A90 1.88368 0.00025 0.00039 0.00047 0.00086 1.88454 A91 1.86858 0.00021 0.00042 0.00011 0.00053 1.86911 A92 1.62132 0.00043 0.00078 -0.00059 0.00019 1.62151 A93 2.13809 -0.00095 -0.00236 0.00024 -0.00212 2.13597 A94 1.93082 0.00011 0.00077 -0.00098 -0.00021 1.93061 A95 1.94687 0.00033 0.00083 0.00059 0.00143 1.94830 A96 2.00304 0.00027 0.00084 -0.00039 0.00046 2.00350 A97 1.87631 -0.00018 -0.00057 0.00005 -0.00051 1.87580 A98 1.94175 -0.00003 -0.00039 0.00032 -0.00007 1.94168 A99 1.94385 -0.00012 -0.00055 0.00010 -0.00045 1.94340 A100 1.90161 0.00014 0.00085 -0.00062 0.00023 1.90185 A101 1.90156 0.00011 0.00026 0.00039 0.00066 1.90222 A102 1.89795 0.00008 0.00043 -0.00026 0.00017 1.89812 A103 2.07713 0.00026 0.00070 0.00106 0.00176 2.07889 A104 1.93711 -0.00006 -0.00050 0.00036 -0.00014 1.93697 A105 1.92792 0.00012 0.00008 -0.00070 -0.00062 1.92730 A106 1.86480 -0.00014 -0.00029 -0.00033 -0.00062 1.86418 A107 1.90681 0.00002 0.00030 0.00018 0.00048 1.90729 A108 1.92241 -0.00001 -0.00002 0.00023 0.00021 1.92262 A109 1.90431 0.00007 0.00043 0.00025 0.00068 1.90499 A110 3.21691 0.00026 -0.00137 0.00611 0.00474 3.22165 A111 3.19167 -0.00012 -0.00181 0.00030 -0.00150 3.19017 A112 3.03203 -0.00068 -0.00520 -0.00598 -0.01116 3.02086 A113 3.12431 0.00009 0.00081 -0.00279 -0.00197 3.12234 D1 1.45767 -0.00053 0.00136 0.01231 0.01368 1.47135 D2 -2.57509 0.00134 0.00277 0.01171 0.01447 -2.56062 D3 -0.66867 0.00023 0.00242 0.01023 0.01266 -0.65602 D4 0.42065 -0.00077 0.00263 -0.02434 -0.02171 0.39894 D5 -1.88168 0.00046 0.00447 -0.02406 -0.01958 -1.90126 D6 2.55215 -0.00056 0.00318 -0.02456 -0.02138 2.53077 D7 1.13997 -0.00006 -0.00835 0.02743 0.01907 1.15904 D8 -0.93679 0.00083 -0.00749 0.02848 0.02099 -0.91580 D9 -3.03244 0.00032 -0.00912 0.02759 0.01848 -3.01397 D10 -2.96704 0.00025 0.00073 0.00406 0.00479 -2.96225 D11 -0.93580 0.00061 0.00232 0.00489 0.00722 -0.92858 D12 1.17303 0.00039 -0.00120 0.00721 0.00601 1.17904 D13 -0.87487 0.00000 -0.00088 0.00412 0.00324 -0.87163 D14 1.15636 0.00037 0.00071 0.00496 0.00567 1.16204 D15 -3.01799 0.00014 -0.00281 0.00727 0.00446 -3.01353 D16 1.19815 -0.00024 -0.00056 0.00318 0.00262 1.20076 D17 -3.05380 0.00013 0.00103 0.00401 0.00505 -3.04875 D18 -0.94497 -0.00010 -0.00249 0.00633 0.00383 -0.94113 D19 2.11070 -0.00015 -0.00576 -0.00344 -0.00921 2.10149 D20 -2.12941 -0.00001 -0.00488 -0.00449 -0.00937 -2.13878 D21 -0.12559 0.00007 -0.00361 -0.00471 -0.00832 -0.13391 D22 0.44324 -0.00018 0.00638 0.00001 0.00639 0.44963 D23 -1.68608 -0.00018 0.00594 0.00113 0.00707 -1.67902 D24 2.61362 0.00003 0.00651 0.00195 0.00846 2.62207 D25 -1.69901 0.00010 0.00461 0.00440 0.00901 -1.69000 D26 2.45486 0.00010 0.00417 0.00552 0.00969 2.46454 D27 0.47137 0.00031 0.00474 0.00634 0.01108 0.48245 D28 2.59472 -0.00002 0.00276 0.00427 0.00703 2.60176 D29 0.46540 -0.00002 0.00233 0.00539 0.00771 0.47312 D30 -1.51808 0.00019 0.00289 0.00621 0.00910 -1.50898 D31 1.91155 -0.00002 0.00397 0.00177 0.00573 1.91728 D32 -2.36146 -0.00020 0.00338 0.00037 0.00375 -2.35772 D33 -0.27200 0.00008 0.00371 0.00205 0.00575 -0.26625 D34 0.81598 -0.00030 -0.00028 -0.00767 -0.00795 0.80803 D35 -2.37323 -0.00008 -0.00437 -0.00070 -0.00508 -2.37831 D36 2.89965 -0.00010 -0.00083 -0.00712 -0.00795 2.89170 D37 -0.28956 0.00011 -0.00492 -0.00015 -0.00507 -0.29464 D38 -1.23111 -0.00011 -0.00035 -0.00665 -0.00700 -1.23810 D39 1.86287 0.00010 -0.00445 0.00032 -0.00412 1.85874 D40 0.55632 -0.00012 -0.00236 0.00176 -0.00060 0.55573 D41 -1.48260 -0.00005 -0.00139 -0.00059 -0.00198 -1.48457 D42 2.64777 -0.00008 -0.00160 -0.00043 -0.00203 2.64574 D43 -1.61552 -0.00011 -0.00215 0.00111 -0.00104 -1.61656 D44 2.62875 -0.00004 -0.00118 -0.00124 -0.00242 2.62633 D45 0.47593 -0.00007 -0.00139 -0.00108 -0.00247 0.47346 D46 2.59141 0.00013 -0.00219 0.00113 -0.00106 2.59035 D47 0.55249 0.00020 -0.00122 -0.00122 -0.00244 0.55005 D48 -1.60034 0.00018 -0.00143 -0.00106 -0.00249 -1.60283 D49 -0.02710 -0.00023 -0.00289 -0.00164 -0.00451 -0.03162 D50 3.10271 -0.00060 -0.00700 -0.00522 -0.01220 3.09051 D51 -3.13022 -0.00040 0.00049 -0.00735 -0.00685 -3.13708 D52 -0.00041 -0.00077 -0.00362 -0.01092 -0.01454 -0.01495 D53 -3.10312 0.00012 0.00393 -0.00182 0.00213 -3.10099 D54 0.05019 0.00008 0.00465 -0.00437 0.00030 0.05048 D55 -0.00373 0.00033 0.00038 0.00430 0.00468 0.00095 D56 -3.13360 0.00029 0.00111 0.00175 0.00285 -3.13076 D57 0.00438 0.00088 0.00528 0.01275 0.01802 0.02240 D58 -3.01637 0.00072 0.00847 0.00006 0.00856 -3.00780 D59 3.13352 0.00049 0.00094 0.00896 0.00988 -3.13979 D60 0.11277 0.00033 0.00412 -0.00374 0.00042 0.11319 D61 3.00726 -0.00048 -0.00468 0.00133 -0.00334 3.00393 D62 -0.00661 -0.00065 -0.00489 -0.00969 -0.01457 -0.02118 D63 -0.27597 -0.00031 -0.00840 0.01557 0.00717 -0.26880 D64 2.99334 -0.00048 -0.00861 0.00456 -0.00406 2.98928 D65 0.82203 -0.00022 -0.00579 0.00398 -0.00182 0.82021 D66 -2.34220 -0.00015 -0.00500 0.00090 -0.00412 -2.34632 D67 -2.16143 -0.00038 -0.00159 -0.01208 -0.01366 -2.17508 D68 0.95753 -0.00031 -0.00080 -0.01516 -0.01595 0.94157 D69 -1.73539 -0.00001 0.00772 -0.06488 -0.05705 -1.79244 D70 0.25385 -0.00005 0.00575 -0.06380 -0.05795 0.19590 D71 2.34326 -0.00017 0.00829 -0.07305 -0.06485 2.27842 D72 1.55782 -0.00037 0.00827 -0.08095 -0.07265 1.48518 D73 -2.73613 -0.00040 0.00631 -0.07987 -0.07354 -2.80966 D74 -0.64671 -0.00052 0.00884 -0.08912 -0.08044 -0.72715 D75 -0.00638 -0.00040 -0.00383 -0.00169 -0.00551 -0.01189 D76 -3.11825 -0.00033 -0.00106 -0.01266 -0.01371 -3.13196 D77 2.99594 -0.00021 -0.00353 0.01031 0.00679 3.00273 D78 -0.11594 -0.00014 -0.00075 -0.00066 -0.00141 -0.11735 D79 0.00638 0.00020 0.00278 0.00329 0.00607 0.01246 D80 3.13612 0.00024 0.00204 0.00589 0.00793 -3.13914 D81 -3.02657 0.00013 0.00250 -0.00598 -0.00349 -3.03005 D82 0.10317 0.00017 0.00175 -0.00339 -0.00163 0.10154 D83 3.14097 0.00011 -0.00163 0.01057 0.00893 -3.13329 D84 0.07639 -0.00000 -0.00008 0.00218 0.00210 0.07849 D85 0.02568 0.00019 0.00078 0.00089 0.00167 0.02735 D86 -3.03890 0.00007 0.00233 -0.00749 -0.00516 -3.04406 D87 3.14067 0.00006 -0.00005 0.00129 0.00123 -3.14128 D88 -0.00467 0.00008 0.00019 0.00007 0.00027 -0.00440 D89 0.08090 -0.00007 0.00157 -0.00763 -0.00606 0.07484 D90 -3.06444 -0.00005 0.00182 -0.00884 -0.00702 -3.07147 D91 -3.08718 0.00004 -0.00041 0.00275 0.00234 -3.08485 D92 -0.07707 -0.00017 0.00167 -0.01173 -0.01006 -0.08713 D93 0.05802 0.00002 -0.00065 0.00391 0.00326 0.06128 D94 3.06813 -0.00019 0.00143 -0.01056 -0.00913 3.05900 D95 -0.02605 -0.00004 0.00060 -0.00380 -0.00320 -0.02925 D96 3.11173 -0.00002 0.00085 -0.00503 -0.00418 3.10755 D97 3.10348 -0.00003 -0.00253 0.00870 0.00618 3.10967 D98 -0.02397 -0.00008 -0.00165 0.00562 0.00397 -0.02000 D99 -0.60086 -0.00010 -0.00042 -0.00450 -0.00492 -0.60578 D100 1.43183 0.00000 -0.00090 -0.00218 -0.00308 1.42875 D101 -2.70613 -0.00018 -0.00137 -0.00264 -0.00401 -2.71013 D102 -2.70660 -0.00003 -0.00053 -0.00402 -0.00455 -2.71115 D103 -0.67392 0.00007 -0.00101 -0.00169 -0.00270 -0.67662 D104 1.47131 -0.00011 -0.00148 -0.00215 -0.00363 1.46768 D105 1.43126 0.00016 -0.00009 -0.00409 -0.00419 1.42707 D106 -2.81924 0.00027 -0.00057 -0.00177 -0.00234 -2.82158 D107 -0.67401 0.00009 -0.00105 -0.00223 -0.00327 -0.67728 D108 -1.23183 0.00005 0.00448 -0.01088 -0.00640 -1.23823 D109 0.94386 0.00008 0.00425 -0.00878 -0.00453 0.93932 D110 3.11617 -0.00022 0.00378 -0.00913 -0.00534 3.11083 D111 1.61375 -0.00044 0.00047 -0.01174 -0.01127 1.60249 D112 -0.71862 0.00044 0.00291 -0.01247 -0.00957 -0.72819 D113 -2.70115 -0.00011 0.00166 -0.01291 -0.01126 -2.71240 D114 0.46823 0.00052 0.00185 -0.02668 -0.02483 0.44339 D115 2.56001 0.00044 0.00157 -0.02950 -0.02796 2.53205 D116 -1.59458 0.00054 -0.00039 -0.02006 -0.02044 -1.61503 D117 -2.78423 -0.00017 -0.00328 -0.03296 -0.03622 -2.82045 D118 -0.69244 -0.00025 -0.00356 -0.03579 -0.03935 -0.73179 D119 1.43615 -0.00015 -0.00551 -0.02634 -0.03183 1.40431 D120 -2.51485 0.00015 0.00113 -0.07061 -0.06947 -2.58432 D121 -0.43319 -0.00040 -0.00089 -0.06562 -0.06651 -0.49970 D122 1.59032 0.00020 0.00064 -0.06811 -0.06749 1.52283 D123 -0.43331 0.00010 0.00125 -0.07500 -0.07373 -0.50704 D124 1.64834 -0.00045 -0.00077 -0.07000 -0.07076 1.57758 D125 -2.61133 0.00015 0.00075 -0.07250 -0.07174 -2.68307 D126 1.71165 0.00015 -0.00133 -0.06486 -0.06619 1.64547 D127 -2.48988 -0.00041 -0.00335 -0.05986 -0.06322 -2.55310 D128 -0.46637 0.00020 -0.00182 -0.06236 -0.06420 -0.53057 D129 -2.99034 -0.00032 -0.00041 -0.04518 -0.04559 -3.03593 D130 -0.90394 -0.00091 -0.00263 -0.03976 -0.04239 -0.94632 D131 1.13255 -0.00033 -0.00153 -0.04230 -0.04381 1.08875 D132 0.26081 0.00037 0.00480 -0.03920 -0.03442 0.22639 D133 2.34722 -0.00022 0.00258 -0.03378 -0.03122 2.31600 D134 -1.89947 0.00035 0.00367 -0.03632 -0.03264 -1.93212 D135 -2.59138 -0.00006 0.01159 -0.07177 -0.06023 -2.65161 D136 -0.56791 0.00016 0.01101 -0.06928 -0.05831 -0.62623 D137 1.53313 0.00005 0.01204 -0.07410 -0.06198 1.47114 D138 0.56749 -0.00015 0.01077 -0.06898 -0.05826 0.50923 D139 2.59096 0.00007 0.01020 -0.06650 -0.05635 2.53462 D140 -1.59118 -0.00004 0.01122 -0.07131 -0.06001 -1.65120 D141 3.12413 0.00028 -0.00242 0.01516 0.01274 3.13687 D142 -1.23245 0.00076 -0.00151 0.01523 0.01371 -1.21874 D143 1.21086 -0.00020 -0.00338 0.01518 0.01180 1.22266 D144 -3.13512 -0.00004 -0.00217 -0.00098 -0.00315 -3.13827 D145 -1.05439 0.00001 -0.00171 -0.00151 -0.00322 -1.05761 D146 1.06618 0.00001 -0.00182 -0.00155 -0.00337 1.06281 D147 -0.70002 -0.00003 -0.00110 0.01787 0.01677 -0.68325 D148 1.41772 0.00003 -0.00100 0.01787 0.01687 1.43459 D149 -2.79624 0.00010 -0.00061 0.01760 0.01698 -2.77926 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.203538 0.001800 NO RMS Displacement 0.036741 0.001200 NO Predicted change in Energy=-2.624495D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:23:48 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.346305 14.282610 -0.057615 2 8 0 21.435540 13.992994 0.912366 3 8 0 18.938008 13.663307 0.200722 4 8 0 19.998523 15.883729 -0.214836 5 6 0 20.751844 16.740751 -1.106882 6 1 0 20.558897 16.418007 -2.133671 7 1 0 21.825545 16.652760 -0.906471 8 6 0 20.351138 18.197756 -0.933790 9 1 0 20.807652 18.771078 -1.748192 10 8 0 18.900129 18.342904 -1.068234 11 6 0 18.355737 18.878089 0.099726 12 1 0 18.001277 19.903224 -0.043237 13 7 0 17.134719 18.069549 0.410560 14 6 0 17.130266 16.716544 0.371922 15 1 0 18.010888 16.147944 0.083531 16 7 0 15.952657 16.221011 0.745665 17 6 0 15.138155 17.318259 1.015289 18 6 0 13.750422 17.426828 1.308961 19 8 0 12.886457 16.540672 1.390411 20 7 0 13.384439 18.777287 1.497766 21 1 0 12.403123 18.909710 1.718012 22 6 0 14.219874 19.866562 1.327763 23 7 0 13.699480 21.095385 1.553367 24 1 0 14.298014 21.889960 1.379413 25 1 0 12.727829 21.255437 1.764403 26 7 0 15.479580 19.754918 0.966748 27 6 0 15.889248 18.481294 0.813008 28 6 0 20.707728 18.894077 0.405628 29 1 0 21.574341 18.426635 0.886579 30 6 0 19.413250 18.752860 1.205843 31 1 0 19.355751 17.761447 1.667808 32 1 0 19.323230 19.527555 1.969602 33 8 0 20.916586 20.271982 0.211336 34 78 0 15.711663 14.215574 1.012337 35 7 0 17.456221 14.201308 2.099267 36 7 0 13.896212 14.335256 -0.077324 37 7 0 15.735889 12.111697 1.157213 38 1 0 15.268774 11.656104 0.371932 39 1 0 16.716879 11.820070 1.108377 40 1 0 15.331848 11.737968 2.017992 41 1 0 13.327229 13.490697 -0.126681 42 1 0 13.347600 15.069901 0.412744 43 1 0 14.066543 14.644800 -1.036128 44 1 0 17.643389 15.115167 2.513343 45 1 0 17.459116 13.538675 2.876401 46 1 0 18.296477 13.944733 1.273539 47 15 0 22.350736 20.643789 -0.629398 48 8 0 22.022688 20.721971 -2.094624 49 8 0 23.424290 19.740385 -0.092310 50 8 0 22.443405 22.162178 0.029893 51 6 0 23.561925 22.926362 -0.391359 52 1 0 23.506936 23.896782 0.114801 53 1 0 24.505536 22.434509 -0.118859 54 1 0 23.549107 23.088653 -1.477889 55 8 0 20.726814 13.909884 -1.596937 56 6 0 21.751448 12.942761 -1.846095 57 1 0 22.577398 13.056704 -1.139258 58 1 0 21.345718 11.926374 -1.768340 59 1 0 22.103423 13.111091 -2.866884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1203339 0.0565069 0.0402938 Leave Link 202 at Mon Dec 8 19:23:48 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4614.1658185122 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:23:48 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= 19306 NPrTT= 120500 LenC2= 14865 LenP2D= 49143. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.04D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 561 561 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:23:48 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:23:48 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.059674 0.051428 -0.040247 Rot= 1.000000 -0.000111 0.000447 0.000800 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31338753433 Leave Link 401 at Mon Dec 8 19:23:50 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45937990641 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45937990641 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 3.41D-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= 1.727 Goal= None Shift= 0.000 GapD= 1.727 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-04 MaxDP=9.67D-03 OVMax= 1.46D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 E= -2465.46458937742 Delta-E= -0.005209471004 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46458937742 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 3.41D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.552D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.551D-01 0.106D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.95D-03 DE=-5.21D-03 OVMax= 1.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 1.08D+00 E= -2465.46461178747 Delta-E= -0.000022410051 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.46461178747 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-05 BMatP= 3.69D-05 IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 Coeff-Com: -0.379D-01 0.611D+00 0.427D+00 Coeff-En: 0.000D+00 0.292D+00 0.708D+00 Coeff: -0.139D-01 0.409D+00 0.605D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.74D-03 DE=-2.24D-05 OVMax= 1.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.09D+00 3.23D-01 E= -2465.46462958109 Delta-E= -0.000017793624 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46462958109 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 3.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.873D-02 0.110D+00 0.418D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.385D+00 0.615D+00 Coeff: -0.871D-02 0.110D+00 0.418D+00 0.481D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=9.72D-04 DE=-1.78D-05 OVMax= 7.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.09D+00 5.98D-01 5.36D-01 E= -2465.46465143325 Delta-E= -0.000021852156 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46465143325 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.140D-01 0.200D+00 0.266D+00 0.521D+00 Coeff: -0.196D-02 0.140D-01 0.200D+00 0.266D+00 0.521D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.18D-04 DE=-2.19D-05 OVMax= 8.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 1.00D+00 1.09D+00 6.03D-01 5.81D-01 6.13D-01 E= -2465.46465173793 Delta-E= -0.000000304683 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46465173793 IErMin= 6 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-08 BMatP= 4.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-04-0.782D-02 0.605D-01 0.905D-01 0.310D+00 0.547D+00 Coeff: 0.612D-04-0.782D-02 0.605D-01 0.905D-01 0.310D+00 0.547D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=3.04D-05 DE=-3.05D-07 OVMax= 4.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.09D+00 6.07D-01 5.83D-01 6.82D-01 CP: 6.16D-01 E= -2465.46465178031 Delta-E= -0.000000042376 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46465178031 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.580D-02 0.239D-01 0.378D-01 0.156D+00 0.335D+00 Coeff-Com: 0.453D+00 Coeff: 0.161D-03-0.580D-02 0.239D-01 0.378D-01 0.156D+00 0.335D+00 Coeff: 0.453D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.29D-05 DE=-4.24D-08 OVMax= 2.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.09D+00 6.08D-01 5.85D-01 6.86D-01 CP: 6.61D-01 6.07D-01 E= -2465.46465178462 Delta-E= -0.000000004311 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46465178462 IErMin= 8 ErrMin= 6.58D-07 ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 5.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-04-0.239D-02 0.565D-02 0.966D-02 0.473D-01 0.117D+00 Coeff-Com: 0.259D+00 0.563D+00 Coeff: 0.890D-04-0.239D-02 0.565D-02 0.966D-02 0.473D-01 0.117D+00 Coeff: 0.259D+00 0.563D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=4.40D-06 DE=-4.31D-09 OVMax= 7.72D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.09D+00 6.08D-01 5.85D-01 6.91D-01 CP: 6.71D-01 6.99D-01 7.59D-01 E= -2465.46465178522 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46465178522 IErMin= 9 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-11 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.469D-03-0.797D-03-0.793D-03 0.136D-02 0.133D-01 Coeff-Com: 0.816D-01 0.350D+00 0.556D+00 Coeff: 0.289D-04-0.469D-03-0.797D-03-0.793D-03 0.136D-02 0.133D-01 Coeff: 0.816D-01 0.350D+00 0.556D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.78D-06 DE=-5.97D-10 OVMax= 2.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.09D+00 6.08D-01 5.85D-01 6.92D-01 CP: 6.76D-01 7.06D-01 8.86D-01 7.50D-01 E= -2465.46465178546 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46465178546 IErMin=10 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 9.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-05 0.157D-03-0.140D-02-0.207D-02-0.740D-02-0.128D-01 Coeff-Com: 0.521D-03 0.907D-01 0.300D+00 0.632D+00 Coeff: 0.109D-05 0.157D-03-0.140D-02-0.207D-02-0.740D-02-0.128D-01 Coeff: 0.521D-03 0.907D-01 0.300D+00 0.632D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=6.74D-07 DE=-2.48D-10 OVMax= 8.17D-07 SCF Done: E(RB3LYP) = -2465.46465179 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0386 KE= 2.373864191840D+03 PE=-1.499842064192D+04 EE= 5.544925979786D+03 Leave Link 502 at Mon Dec 8 19:24:16 2025, MaxMem= 4026531840 cpu: 631.7 elap: 26.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:24:16 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= 19306 NPrTT= 120500 LenC2= 14865 LenP2D= 49143. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:24:17 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:24:17 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:24:25 2025, MaxMem= 4026531840 cpu: 205.6 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.30714373D+01-5.78955432D+00 2.72617376D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000399435 0.000958316 -0.000518919 2 8 0.000075792 -0.000363977 -0.000035527 3 8 -0.000212218 -0.000635690 -0.000173342 4 8 -0.000362449 -0.000370850 -0.000511320 5 6 0.000148371 -0.000010551 0.001042469 6 1 -0.000344271 -0.000181297 0.000019585 7 1 -0.000119633 0.000043354 0.000086318 8 6 0.000399339 0.000682518 -0.000985764 9 1 0.000134219 -0.000034205 -0.000054345 10 8 0.000506877 -0.000089419 -0.000012675 11 6 0.000027663 0.000062820 -0.000077719 12 1 -0.000075411 0.000058854 0.000047240 13 7 0.000206286 0.000142661 0.000345872 14 6 0.000522077 -0.000092046 0.000543341 15 1 -0.000135397 0.000027581 -0.000370236 16 7 -0.000937860 0.000539682 0.000158825 17 6 0.000523651 -0.000300826 -0.000802596 18 6 -0.000115882 -0.000645849 0.001149189 19 8 -0.000019359 0.000373733 -0.000128520 20 7 -0.000238787 0.000087279 -0.000403784 21 1 -0.000015700 0.000091723 0.000148394 22 6 -0.000525580 -0.000119866 0.000010915 23 7 0.000244122 -0.000219842 0.000351995 24 1 0.000009319 0.000071819 -0.000038261 25 1 -0.000157036 0.000061241 -0.000267612 26 7 0.000403587 -0.000321912 -0.000066647 27 6 0.000075187 0.000241315 -0.000296867 28 6 -0.000296974 -0.000385738 -0.000156335 29 1 -0.000072332 0.000033307 0.000002304 30 6 -0.000031482 0.000344765 0.000158843 31 1 0.000135358 0.000115778 -0.000038785 32 1 0.000000045 -0.000011786 0.000166207 33 8 -0.000052875 -0.000116501 0.000060818 34 78 -0.000399744 -0.000504589 0.001301978 35 7 -0.000920000 -0.000006240 0.000605060 36 7 0.000644878 0.000634430 -0.000756706 37 7 -0.000220918 0.000069761 -0.000932348 38 1 -0.000336257 -0.000276424 0.000336243 39 1 0.000196498 0.000246428 -0.000072988 40 1 0.000249720 0.000138817 0.000140663 41 1 -0.000016550 -0.000432222 0.000340672 42 1 -0.000042990 0.000176357 -0.000357840 43 1 -0.000232195 -0.000175266 0.000096712 44 1 -0.000093384 -0.000014858 0.000195368 45 1 -0.000081726 -0.000002771 -0.000026108 46 1 0.001441679 0.000344835 -0.000964396 47 15 -0.000682163 0.000677649 0.000660150 48 8 0.000407210 -0.000291496 -0.000223310 49 8 0.000098965 -0.000226168 -0.000300780 50 8 0.000210314 -0.000416468 0.000199471 51 6 0.000096252 0.000401410 -0.000330413 52 1 -0.000088536 -0.000044482 0.000020337 53 1 0.000004779 -0.000051043 0.000019539 54 1 -0.000068189 -0.000059241 0.000018963 55 8 -0.000850525 -0.000093983 0.000891845 56 6 0.000544499 -0.000204238 -0.000169296 57 1 -0.000004667 0.000019451 -0.000012638 58 1 -0.000002447 -0.000012610 0.000010753 59 1 0.000047416 0.000066570 -0.000043990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441679 RMS 0.000388237 Leave Link 716 at Mon Dec 8 19:24:25 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 0.001884251 RMS 0.000322574 Search for a local minimum. Step number 25 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32257D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -2.92D-04 DEPred=-2.62D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.4000D+00 1.0197D+00 Trust test= 1.11D+00 RLast= 3.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00066 0.00176 0.00272 0.00443 0.00492 Eigenvalues --- 0.00608 0.00646 0.00678 0.00847 0.01071 Eigenvalues --- 0.01116 0.01199 0.01356 0.01589 0.01629 Eigenvalues --- 0.01804 0.01823 0.01905 0.02073 0.02211 Eigenvalues --- 0.02260 0.02379 0.02464 0.02749 0.02791 Eigenvalues --- 0.02872 0.03000 0.03127 0.03262 0.03391 Eigenvalues --- 0.03454 0.03578 0.03745 0.03859 0.03912 Eigenvalues --- 0.04002 0.04211 0.04488 0.04682 0.04805 Eigenvalues --- 0.05001 0.05402 0.05670 0.05826 0.05883 Eigenvalues --- 0.06266 0.06503 0.06753 0.07267 0.07419 Eigenvalues --- 0.08037 0.08538 0.09763 0.09876 0.10194 Eigenvalues --- 0.10242 0.10308 0.11405 0.11411 0.11685 Eigenvalues --- 0.12110 0.13665 0.14080 0.14409 0.14660 Eigenvalues --- 0.14930 0.15272 0.15473 0.15555 0.15596 Eigenvalues --- 0.15917 0.15964 0.15976 0.15987 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16041 0.16129 0.16203 0.16411 Eigenvalues --- 0.16702 0.16842 0.17454 0.17574 0.17895 Eigenvalues --- 0.18489 0.19083 0.19992 0.20565 0.21051 Eigenvalues --- 0.21827 0.23349 0.23545 0.23977 0.24425 Eigenvalues --- 0.24594 0.24869 0.24953 0.24976 0.24999 Eigenvalues --- 0.25018 0.25088 0.25366 0.25512 0.26204 Eigenvalues --- 0.27640 0.28585 0.28894 0.31163 0.32543 Eigenvalues --- 0.33187 0.33468 0.34143 0.34180 0.34197 Eigenvalues --- 0.34221 0.34285 0.34313 0.34363 0.34400 Eigenvalues --- 0.34512 0.34592 0.34685 0.34735 0.34860 Eigenvalues --- 0.35073 0.35793 0.36170 0.36379 0.37405 Eigenvalues --- 0.37752 0.39970 0.40971 0.42001 0.42710 Eigenvalues --- 0.42981 0.43225 0.43311 0.43480 0.43522 Eigenvalues --- 0.43663 0.43713 0.43792 0.43975 0.44296 Eigenvalues --- 0.44456 0.45362 0.46810 0.49057 0.49652 Eigenvalues --- 0.50575 0.52954 0.53305 0.54769 0.59072 Eigenvalues --- 0.60722 0.62119 0.62921 0.65643 0.66300 Eigenvalues --- 0.68212 0.71329 0.93246 1.63944 2.34559 Eigenvalues --- 13.08856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 RFO step: Lambda=-4.07393382D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.92D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2404888766D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.15D-02 Info= 0 Equed=N FErr= 1.04D-14 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 2.49015 -1.49015 Iteration 1 RMS(Cart)= 0.06593100 RMS(Int)= 0.00203640 Iteration 2 RMS(Cart)= 0.00240564 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00004123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004123 ITry= 1 IFail=0 DXMaxC= 4.31D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81003 0.00010 -0.00016 0.00028 0.00013 2.81015 R2 2.94796 0.00042 0.00121 0.00077 0.00199 2.94994 R3 3.11045 0.00025 0.00017 0.00059 0.00076 3.11121 R4 3.07812 -0.00065 -0.00310 -0.00112 -0.00422 3.07390 R5 2.73699 0.00022 -0.00047 0.00056 0.00009 2.73707 R6 2.06637 0.00010 0.00043 0.00022 0.00065 2.06702 R7 2.07073 -0.00011 -0.00026 -0.00020 -0.00046 2.07027 R8 2.87424 0.00051 -0.00085 0.00156 0.00071 2.87496 R9 2.07040 0.00008 0.00033 0.00021 0.00055 2.07094 R10 2.76738 -0.00034 0.00079 -0.00118 -0.00040 2.76699 R11 2.93124 0.00013 -0.00096 -0.00033 -0.00129 2.92995 R12 2.63677 0.00039 0.00092 0.00195 0.00287 2.63964 R13 2.06749 0.00007 0.00005 -0.00006 -0.00001 2.06748 R14 2.82906 -0.00005 0.00120 0.00017 0.00138 2.83044 R15 2.90152 -0.00005 0.00180 -0.00045 0.00136 2.90289 R16 2.55787 -0.00047 0.00035 -0.00039 -0.00006 2.55780 R17 2.59292 0.00021 -0.00031 0.00209 0.00178 2.59470 R18 2.05448 -0.00003 0.00035 -0.00068 -0.00033 2.05415 R19 2.51554 -0.00011 0.00143 -0.00106 0.00036 2.51590 R20 2.63213 -0.00057 -0.00104 -0.00339 -0.00441 2.62772 R21 3.85011 -0.00023 0.01343 -0.01351 -0.00008 3.85003 R22 2.68835 0.00047 0.00049 -0.00029 0.00020 2.68855 R23 2.64407 0.00051 -0.00003 -0.00024 -0.00025 2.64382 R24 2.34383 -0.00026 -0.00129 -0.00027 -0.00156 2.34226 R25 2.66802 0.00007 0.00113 0.00074 0.00188 2.66990 R26 1.91695 0.00006 0.00011 0.00008 0.00018 1.91714 R27 2.61396 -0.00007 -0.00080 0.00041 -0.00039 2.61357 R28 2.55757 -0.00011 0.00008 -0.00011 -0.00003 2.55754 R29 2.48530 0.00047 0.00036 0.00155 0.00191 2.48721 R30 1.90839 0.00007 0.00005 0.00014 0.00019 1.90858 R31 1.90315 0.00010 0.00014 0.00021 0.00035 1.90350 R32 2.54488 -0.00036 -0.00028 -0.00058 -0.00087 2.54401 R33 2.07081 -0.00007 -0.00001 -0.00012 -0.00014 2.07068 R34 2.88823 -0.00016 -0.00008 0.00024 0.00016 2.88838 R35 2.65908 -0.00015 0.00206 -0.00142 0.00063 2.65971 R36 2.06976 -0.00013 0.00024 -0.00041 -0.00017 2.06959 R37 2.06282 0.00011 -0.00018 0.00025 0.00007 2.06289 R38 3.21912 -0.00005 -0.00108 -0.00108 -0.00216 3.21696 R39 3.88434 0.00019 -0.00400 -0.00054 -0.00454 3.87980 R40 4.00762 0.00006 0.00250 0.00199 0.00449 4.01211 R41 3.98543 -0.00022 -0.00198 -0.00126 -0.00324 3.98219 R42 1.92866 0.00005 0.00040 0.00021 0.00061 1.92927 R43 1.92995 -0.00002 -0.00035 0.00010 -0.00025 1.92970 R44 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-0.14685 2.13157 D72 1.48518 0.00004 -0.10825 -0.04241 -0.15081 1.33436 D73 -2.80966 0.00012 -0.10958 -0.03374 -0.14333 -2.95299 D74 -0.72715 -0.00011 -0.11986 -0.04385 -0.16363 -0.89079 D75 -0.01189 -0.00016 -0.00821 -0.01029 -0.01845 -0.03034 D76 -3.13196 0.00012 -0.02043 0.01600 -0.00438 -3.13635 D77 3.00273 -0.00001 0.01011 -0.00649 0.00367 3.00639 D78 -0.11735 0.00027 -0.00211 0.01980 0.01774 -0.09961 D79 0.01246 -0.00010 0.00905 -0.01032 -0.00125 0.01121 D80 -3.13914 -0.00004 0.01182 -0.00955 0.00231 -3.13683 D81 -3.03005 -0.00023 -0.00520 -0.01281 -0.01807 -3.04812 D82 0.10154 -0.00016 -0.00243 -0.01203 -0.01452 0.08702 D83 -3.13329 -0.00011 0.01331 -0.00805 0.00528 -3.12801 D84 0.07849 -0.00023 0.00313 -0.01778 -0.01462 0.06387 D85 0.02735 0.00013 0.00249 0.01529 0.01783 0.04518 D86 -3.04406 0.00001 -0.00768 0.00556 -0.00207 -3.04612 D87 -3.14128 0.00005 0.00184 0.00448 0.00631 -3.13497 D88 -0.00440 0.00002 0.00040 0.00486 0.00527 0.00086 D89 0.07484 -0.00009 -0.00902 -0.00586 -0.01486 0.05998 D90 -3.07147 -0.00012 -0.01046 -0.00548 -0.01591 -3.08737 D91 -3.08485 0.00001 0.00348 0.00208 0.00556 -3.07929 D92 -0.08713 -0.00025 -0.01499 -0.01174 -0.02671 -0.11385 D93 0.06128 0.00004 0.00486 0.00170 0.00655 0.06783 D94 3.05900 -0.00022 -0.01361 -0.01212 -0.02572 3.03328 D95 -0.02925 0.00013 -0.00477 0.00583 0.00106 -0.02819 D96 3.10755 0.00010 -0.00623 0.00623 0.00000 3.10755 D97 3.10967 0.00002 0.00921 -0.00105 0.00820 3.11786 D98 -0.02000 -0.00005 0.00592 -0.00194 0.00398 -0.01602 D99 -0.60578 0.00015 -0.00733 0.00553 -0.00180 -0.60758 D100 1.42875 0.00004 -0.00458 0.00422 -0.00036 1.42839 D101 -2.71013 -0.00002 -0.00597 0.00330 -0.00266 -2.71280 D102 -2.71115 0.00009 -0.00677 0.00190 -0.00487 -2.71602 D103 -0.67662 -0.00002 -0.00402 0.00059 -0.00343 -0.68005 D104 1.46768 -0.00008 -0.00541 -0.00033 -0.00573 1.46195 D105 1.42707 0.00010 -0.00624 0.00243 -0.00381 1.42326 D106 -2.82158 -0.00001 -0.00349 0.00112 -0.00237 -2.82395 D107 -0.67728 -0.00007 -0.00487 0.00020 -0.00468 -0.68196 D108 -1.23823 0.00016 -0.00954 0.00696 -0.00259 -1.24082 D109 0.93932 0.00007 -0.00675 0.00402 -0.00273 0.93659 D110 3.11083 -0.00009 -0.00796 0.00432 -0.00363 3.10720 D111 1.60249 -0.00035 -0.01679 -0.00671 -0.02350 1.57899 D112 -0.72819 0.00023 -0.01426 -0.00465 -0.01891 -0.74710 D113 -2.71240 -0.00012 -0.01677 -0.00610 -0.02287 -2.73527 D114 0.44339 0.00036 -0.03700 0.02004 -0.01694 0.42646 D115 2.53205 0.00014 -0.04166 0.01783 -0.02378 2.50828 D116 -1.61503 0.00040 -0.03046 0.02266 -0.00776 -1.62279 D117 -2.82045 0.00005 -0.05398 0.03227 -0.02166 -2.84211 D118 -0.73179 -0.00016 -0.05864 0.03006 -0.02851 -0.76030 D119 1.40431 0.00009 -0.04744 0.03489 -0.01249 1.39182 D120 -2.58432 0.00001 -0.10353 0.02998 -0.07367 -2.65799 D121 -0.49970 0.00011 -0.09911 0.04388 -0.05523 -0.55493 D122 1.52283 0.00009 -0.10057 0.03476 -0.06575 1.45708 D123 -0.50704 -0.00007 -0.10986 0.03265 -0.07737 -0.58441 D124 1.57758 0.00002 -0.10545 0.04654 -0.05894 1.51864 D125 -2.68307 0.00001 -0.10690 0.03743 -0.06945 -2.75253 D126 1.64547 0.00022 -0.09863 0.03761 -0.06114 1.58433 D127 -2.55310 0.00031 -0.09421 0.05151 -0.04270 -2.59580 D128 -0.53057 0.00030 -0.09567 0.04239 -0.05322 -0.58379 D129 -3.03593 -0.00013 -0.06793 0.01643 -0.05140 -3.08733 D130 -0.94632 -0.00021 -0.06316 0.02523 -0.03790 -0.98422 D131 1.08875 -0.00011 -0.06528 0.01830 -0.04698 1.04176 D132 0.22639 0.00020 -0.05129 0.00549 -0.04568 0.18071 D133 2.31600 0.00013 -0.04652 0.01429 -0.03218 2.28381 D134 -1.93212 0.00022 -0.04865 0.00736 -0.04127 -1.97339 D135 -2.65161 -0.00009 -0.08975 -0.06670 -0.15636 -2.80797 D136 -0.62623 0.00011 -0.08690 -0.06204 -0.14905 -0.77528 D137 1.47114 -0.00006 -0.09236 -0.06939 -0.16179 1.30935 D138 0.50923 -0.00054 -0.08681 -0.08172 -0.16842 0.34081 D139 2.53462 -0.00033 -0.08396 -0.07706 -0.16111 2.37350 D140 -1.65120 -0.00051 -0.08943 -0.08442 -0.17385 -1.82505 D141 3.13687 0.00030 0.01899 0.01253 0.03152 -3.11479 D142 -1.21874 0.00056 0.02043 0.01327 0.03370 -1.18503 D143 1.22266 0.00001 0.01758 0.01119 0.02877 1.25143 D144 -3.13827 -0.00003 -0.00469 0.00438 -0.00031 -3.13858 D145 -1.05761 -0.00000 -0.00480 0.00425 -0.00055 -1.05816 D146 1.06281 -0.00000 -0.00501 0.00419 -0.00082 1.06199 D147 -0.68325 -0.00001 0.02500 0.00293 0.02793 -0.65532 D148 1.43459 0.00001 0.02513 0.00264 0.02778 1.46236 D149 -2.77926 0.00006 0.02531 0.00306 0.02837 -2.75088 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.430547 0.001800 NO RMS Displacement 0.065920 0.001200 NO Predicted change in Energy=-2.587523D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:24:25 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.345138 14.264526 -0.015167 2 8 0 21.415183 14.005905 0.984578 3 8 0 18.944656 13.614581 0.215224 4 8 0 19.969345 15.857660 -0.192008 5 6 0 20.724976 16.712428 -1.084337 6 1 0 20.521650 16.386916 -2.108611 7 1 0 21.798534 16.613959 -0.889430 8 6 0 20.343635 18.176341 -0.922856 9 1 0 20.812527 18.734248 -1.741310 10 8 0 18.895183 18.342992 -1.057655 11 6 0 18.352679 18.883950 0.110341 12 1 0 18.002634 19.910395 -0.034060 13 7 0 17.126796 18.081414 0.421089 14 6 0 17.116218 16.729175 0.362931 15 1 0 17.989312 16.162403 0.049769 16 7 0 15.941067 16.232614 0.743657 17 6 0 15.132719 17.327248 1.029882 18 6 0 13.751217 17.427243 1.354820 19 8 0 12.892886 16.536988 1.438534 20 7 0 13.385230 18.776885 1.556474 21 1 0 12.409972 18.906606 1.803990 22 6 0 14.218221 19.867863 1.387074 23 7 0 13.700783 21.094005 1.633040 24 1 0 14.296030 21.890194 1.454666 25 1 0 12.727207 21.252783 1.836929 26 7 0 15.474445 19.762314 1.008817 27 6 0 15.883588 18.491563 0.835205 28 6 0 20.705844 18.879136 0.410869 29 1 0 21.570200 18.410727 0.894768 30 6 0 19.412075 18.755536 1.215292 31 1 0 19.348119 17.767978 1.684391 32 1 0 19.331785 19.535404 1.974911 33 8 0 20.923010 20.254242 0.203850 34 78 0 15.689969 14.223886 0.973335 35 7 0 17.426277 14.172284 2.067776 36 7 0 13.893748 14.393814 -0.145747 37 7 0 15.715957 12.119281 1.076327 38 1 0 15.137095 11.663996 0.369559 39 1 0 16.682186 11.837706 0.880542 40 1 0 15.446246 11.738983 1.985479 41 1 0 13.330236 13.552758 -0.268939 42 1 0 13.329851 15.096036 0.370459 43 1 0 14.092374 14.765421 -1.076683 44 1 0 17.625337 15.081389 2.487530 45 1 0 17.408975 13.509004 2.843997 46 1 0 18.280966 13.913898 1.238748 47 15 0 22.359345 20.609637 -0.637936 48 8 0 22.042611 20.643697 -2.107967 49 8 0 23.434909 19.725048 -0.074155 50 8 0 22.440343 22.146176 -0.022640 51 6 0 23.535038 22.919256 -0.489337 52 1 0 23.471980 23.901277 -0.007368 53 1 0 24.493572 22.452170 -0.225057 54 1 0 23.494138 23.050752 -1.579149 55 8 0 20.767571 13.885548 -1.539592 56 6 0 21.853773 12.978529 -1.762474 57 1 0 22.651787 13.137297 -1.032838 58 1 0 21.503708 11.941037 -1.697532 59 1 0 22.223041 13.171413 -2.772753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1200915 0.0566570 0.0403028 Leave Link 202 at Mon Dec 8 19:24:25 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4614.3652804568 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:24:25 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= 19306 NPrTT= 120500 LenC2= 14870 LenP2D= 49153. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.94D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 561 561 561 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:24:26 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:24:26 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.080750 0.071870 -0.075607 Rot= 0.999999 -0.000381 0.000727 0.001145 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31161411046 Leave Link 401 at Mon Dec 8 19:24:27 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45092695765 DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45092695765 IErMin= 1 ErrMin= 2.79D-03 ErrMax= 2.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-03 BMatP= 8.20D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.727 Goal= None Shift= 0.000 GapD= 1.727 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.55D-04 MaxDP=1.90D-02 OVMax= 2.94D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 1.00D+00 E= -2465.46464843450 Delta-E= -0.013721476853 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46464843450 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 8.20D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: -0.520D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=3.98D-03 DE=-1.37D-02 OVMax= 3.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.18D-05 CP: 1.00D+00 1.07D+00 E= -2465.46463242960 Delta-E= 0.000016004901 Rises=F Damp=F DIIS: error= 5.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46464843450 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 Coeff-Com: -0.437D-01 0.643D+00 0.400D+00 Coeff-En: 0.000D+00 0.525D+00 0.475D+00 Coeff: -0.130D-01 0.560D+00 0.453D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=3.54D-03 DE= 1.60D-05 OVMax= 3.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.09D+00 4.17D-01 E= -2465.46483229909 Delta-E= -0.000199869493 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46483229909 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.154D-01 0.185D+00 0.280D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.154D-01 0.184D+00 0.280D+00 0.551D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=7.83D-04 DE=-2.00D-04 OVMax= 8.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 1.00D+00 1.09D+00 5.28D-01 6.65D-01 E= -2465.46485723576 Delta-E= -0.000024936667 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46485723576 IErMin= 5 ErrMin= 6.54D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 3.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.296D-01 0.117D+00 0.326D+00 0.531D+00 Coeff: -0.369D-02 0.296D-01 0.117D+00 0.326D+00 0.531D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.89D-04 DE=-2.49D-05 OVMax= 2.71D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.09D+00 5.36D-01 7.33D-01 7.03D-01 E= -2465.46485872214 Delta-E= -0.000001486377 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46485872214 IErMin= 6 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-04-0.782D-02 0.294D-01 0.112D+00 0.304D+00 0.563D+00 Coeff: -0.684D-04-0.782D-02 0.294D-01 0.112D+00 0.304D+00 0.563D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=5.81D-05 DE=-1.49D-06 OVMax= 8.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.28D-07 CP: 1.00D+00 1.09D+00 5.43D-01 7.48D-01 7.48D-01 CP: 7.07D-01 E= -2465.46485890304 Delta-E= -0.000000180906 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46485890304 IErMin= 7 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.733D-02 0.482D-02 0.295D-01 0.115D+00 0.305D+00 Coeff-Com: 0.553D+00 Coeff: 0.319D-03-0.733D-02 0.482D-02 0.295D-01 0.115D+00 0.305D+00 Coeff: 0.553D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=2.41D-05 DE=-1.81D-07 OVMax= 3.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.09D+00 5.44D-01 7.52D-01 7.66D-01 CP: 7.76D-01 8.42D-01 E= -2465.46485892212 Delta-E= -0.000000019075 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46485892212 IErMin= 8 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.292D-02-0.142D-02 0.549D-03 0.201D-01 0.864D-01 Coeff-Com: 0.303D+00 0.595D+00 Coeff: 0.182D-03-0.292D-02-0.142D-02 0.549D-03 0.201D-01 0.864D-01 Coeff: 0.303D+00 0.595D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.45D-05 DE=-1.91D-08 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 5.43D-01 7.54D-01 7.75D-01 CP: 8.01D-01 9.34D-01 8.34D-01 E= -2465.46485892518 Delta-E= -0.000000003059 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46485892518 IErMin= 9 ErrMin= 9.25D-07 ErrMax= 9.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-04-0.142D-03-0.188D-02-0.613D-02-0.132D-01-0.161D-01 Coeff-Com: 0.565D-01 0.347D+00 0.633D+00 Coeff: 0.405D-04-0.142D-03-0.188D-02-0.613D-02-0.132D-01-0.161D-01 Coeff: 0.565D-01 0.347D+00 0.633D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.81D-08 MaxDP=8.58D-06 DE=-3.06D-09 OVMax= 1.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.09D+00 5.44D-01 7.55D-01 7.78D-01 CP: 8.12D-01 9.80D-01 9.82D-01 8.19D-01 E= -2465.46485892573 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46485892573 IErMin=10 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 5.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-05 0.445D-03-0.939D-03-0.401D-02-0.119D-01-0.255D-01 Coeff-Com: -0.182D-01 0.114D+00 0.395D+00 0.551D+00 Coeff: -0.682D-05 0.445D-03-0.939D-03-0.401D-02-0.119D-01-0.255D-01 Coeff: -0.182D-01 0.114D+00 0.395D+00 0.551D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=3.03D-06 DE=-5.56D-10 OVMax= 4.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 5.44D-01 7.55D-01 7.79D-01 CP: 8.15D-01 1.00D+00 1.01D+00 8.87D-01 6.07D-01 E= -2465.46485892601 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46485892601 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-05 0.240D-03-0.289D-03-0.140D-02-0.465D-02-0.110D-01 Coeff-Com: -0.144D-01 0.227D-01 0.135D+00 0.279D+00 0.595D+00 Coeff: -0.724D-05 0.240D-03-0.289D-03-0.140D-02-0.465D-02-0.110D-01 Coeff: -0.144D-01 0.227D-01 0.135D+00 0.279D+00 0.595D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.83D-09 MaxDP=6.93D-07 DE=-2.79D-10 OVMax= 9.50D-07 SCF Done: E(RB3LYP) = -2465.46485893 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0386 KE= 2.373870049995D+03 PE=-1.499874526952D+04 EE= 5.545045080139D+03 Leave Link 502 at Mon Dec 8 19:24:56 2025, MaxMem= 4026531840 cpu: 695.9 elap: 29.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:24:57 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= 19306 NPrTT= 120500 LenC2= 14870 LenP2D= 49153. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:24:57 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:24:57 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:25:06 2025, MaxMem= 4026531840 cpu: 206.0 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.30102088D+01-5.64529927D+00 2.54856069D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001431643 0.000626869 0.000311779 2 8 -0.000180766 -0.000125570 -0.000408095 3 8 -0.000324482 -0.000415739 -0.001747881 4 8 -0.000814184 0.000263416 0.000232668 5 6 0.000138707 -0.000246996 -0.000586762 6 1 0.000325448 0.000156069 -0.000073127 7 1 -0.000005497 0.000142692 0.000000298 8 6 -0.000317317 0.000067764 0.000793849 9 1 -0.000227571 0.000143067 -0.000031044 10 8 -0.000368781 -0.000015261 -0.000273683 11 6 0.000504160 -0.000028435 -0.000419881 12 1 0.000158788 0.000043181 -0.000178896 13 7 -0.000005371 -0.000021153 -0.000237437 14 6 0.000219918 -0.000499065 0.000617608 15 1 0.000131385 -0.000056324 0.000582177 16 7 0.000225611 -0.000159890 -0.000659167 17 6 0.000116172 -0.000187048 0.000440746 18 6 -0.000058960 0.000339516 -0.000839687 19 8 -0.000369334 0.000392773 0.000328237 20 7 -0.000126822 -0.000286516 0.000244353 21 1 0.000040383 0.000077583 0.000004264 22 6 0.000363046 -0.000134543 -0.000347858 23 7 0.000025619 0.000169916 0.000660229 24 1 -0.000014600 0.000002490 -0.000107532 25 1 -0.000087160 0.000019948 -0.000331524 26 7 -0.000302175 0.000172221 0.000192905 27 6 0.000319291 -0.000220014 0.000265274 28 6 -0.000008211 0.000097064 -0.000086353 29 1 0.000024034 0.000022665 0.000104583 30 6 -0.000160568 -0.000012991 -0.000000322 31 1 -0.000129520 -0.000027763 -0.000064556 32 1 0.000001223 0.000015645 0.000026928 33 8 -0.000052461 0.000072968 0.000209532 34 78 -0.000210813 0.000163002 0.000299546 35 7 -0.002419945 0.002222605 0.001864800 36 7 0.000490029 0.000247669 -0.001011185 37 7 -0.000276211 -0.000103344 -0.001364116 38 1 -0.000421423 -0.000247705 0.000473095 39 1 0.000299656 0.000278570 0.000418347 40 1 0.000341905 0.000058834 -0.000027349 41 1 0.000091872 -0.000205934 0.000554793 42 1 0.000005990 0.000123479 0.000354684 43 1 -0.000321678 -0.000454806 -0.000034295 44 1 -0.000511312 -0.000036564 0.000344721 45 1 0.000341025 -0.000369404 -0.000267588 46 1 0.002308552 -0.001454072 -0.000445850 47 15 0.000388922 0.000076270 -0.000267620 48 8 -0.000017428 0.000077769 -0.000101493 49 8 -0.000148868 0.000003928 0.000201453 50 8 0.000163514 -0.000345957 0.000388728 51 6 -0.000247435 0.000092891 -0.000381710 52 1 0.000022887 0.000004901 0.000009251 53 1 -0.000001083 0.000045115 0.000029834 54 1 0.000019692 -0.000038104 0.000035045 55 8 -0.000573772 -0.000751681 0.000373120 56 6 0.000259636 0.000213777 -0.000086633 57 1 -0.000039711 -0.000031232 0.000018982 58 1 -0.000022242 0.000055939 0.000001108 59 1 0.000006592 -0.000014483 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419945 RMS 0.000494929 Leave Link 716 at Mon Dec 8 19:25:06 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 0.004796314 RMS 0.000930267 Search for a local minimum. Step number 26 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93027D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -2.07D-04 DEPred=-2.59D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 2.4000D+00 1.8064D+00 Trust test= 8.01D-01 RLast= 6.02D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 ITU= 0 -1 1 0 -1 0 Eigenvalues --- 0.00050 0.00154 0.00293 0.00453 0.00504 Eigenvalues --- 0.00617 0.00650 0.00705 0.00846 0.01086 Eigenvalues --- 0.01123 0.01202 0.01358 0.01586 0.01677 Eigenvalues --- 0.01799 0.01837 0.01914 0.02072 0.02211 Eigenvalues --- 0.02351 0.02391 0.02459 0.02767 0.02795 Eigenvalues --- 0.02921 0.02972 0.03129 0.03266 0.03375 Eigenvalues --- 0.03436 0.03605 0.03778 0.03866 0.03900 Eigenvalues --- 0.04038 0.04229 0.04606 0.04794 0.04844 Eigenvalues --- 0.05019 0.05436 0.05701 0.05819 0.05892 Eigenvalues --- 0.06259 0.06507 0.06740 0.07300 0.07428 Eigenvalues --- 0.08029 0.08546 0.09774 0.09885 0.10213 Eigenvalues --- 0.10312 0.10467 0.11432 0.11473 0.11705 Eigenvalues --- 0.12112 0.13685 0.14091 0.14450 0.14670 Eigenvalues --- 0.14929 0.15269 0.15355 0.15560 0.15611 Eigenvalues --- 0.15888 0.15970 0.15977 0.15987 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16034 0.16150 0.16172 0.16381 Eigenvalues --- 0.16719 0.16834 0.17472 0.17625 0.17942 Eigenvalues --- 0.18614 0.19035 0.19979 0.20574 0.21009 Eigenvalues --- 0.21861 0.23346 0.23556 0.24000 0.24439 Eigenvalues --- 0.24684 0.24912 0.24942 0.24966 0.24998 Eigenvalues --- 0.25053 0.25095 0.25313 0.25497 0.26204 Eigenvalues --- 0.27957 0.28601 0.28905 0.31285 0.32871 Eigenvalues --- 0.33200 0.33470 0.34167 0.34182 0.34197 Eigenvalues --- 0.34285 0.34294 0.34314 0.34363 0.34402 Eigenvalues --- 0.34587 0.34592 0.34726 0.34855 0.35018 Eigenvalues --- 0.35412 0.35822 0.36170 0.36385 0.37502 Eigenvalues --- 0.37951 0.39971 0.41179 0.42516 0.42865 Eigenvalues --- 0.43167 0.43247 0.43312 0.43475 0.43556 Eigenvalues --- 0.43637 0.43717 0.43815 0.43984 0.44296 Eigenvalues --- 0.44505 0.45651 0.46896 0.49311 0.49676 Eigenvalues --- 0.50772 0.52895 0.53173 0.54849 0.59032 Eigenvalues --- 0.61865 0.62913 0.63544 0.65679 0.66362 Eigenvalues --- 0.69383 0.71236 0.93283 1.68207 2.34436 Eigenvalues --- 13.35241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 RFO step: Lambda=-3.70950952D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.07D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1926351108D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.27D-03 Info= 0 Equed=N FErr= 6.14D-14 BErr= 3.54D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.50089 -0.19052 -0.31037 Iteration 1 RMS(Cart)= 0.04006706 RMS(Int)= 0.00127765 Iteration 2 RMS(Cart)= 0.00152985 RMS(Int)= 0.00004499 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00004487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004487 ITry= 1 IFail=0 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81015 -0.00038 0.00003 -0.00066 -0.00063 2.80952 R2 2.94994 0.00021 0.00125 0.00108 0.00232 2.95227 R3 3.11121 0.00039 0.00042 0.00053 0.00094 3.11215 R4 3.07390 -0.00026 -0.00276 0.00172 -0.00104 3.07285 R5 2.73707 -0.00056 -0.00005 0.00076 0.00071 2.73778 R6 2.06702 -0.00004 0.00041 0.00004 0.00045 2.06747 R7 2.07027 -0.00002 -0.00028 -0.00008 -0.00036 2.06991 R8 2.87496 0.00038 0.00018 0.00026 0.00045 2.87540 R9 2.07094 -0.00000 0.00034 0.00002 0.00036 2.07130 R10 2.76699 -0.00012 -0.00003 -0.00056 -0.00060 2.76638 R11 2.92995 0.00067 -0.00085 -0.00024 -0.00109 2.92886 R12 2.63964 0.00061 0.00163 -0.00195 -0.00032 2.63932 R13 2.06748 0.00001 0.00001 -0.00018 -0.00017 2.06730 R14 2.83044 0.00034 0.00094 0.00021 0.00115 2.83159 R15 2.90289 -0.00037 0.00106 -0.00050 0.00056 2.90345 R16 2.55780 0.00050 0.00004 -0.00048 -0.00046 2.55734 R17 2.59470 -0.00024 0.00083 -0.00045 0.00036 2.59506 R18 2.05415 -0.00003 -0.00009 0.00010 0.00001 2.05416 R19 2.51590 0.00084 0.00048 -0.00109 -0.00062 2.51528 R20 2.62772 0.00030 -0.00242 0.00245 0.00005 2.62777 R21 3.85003 -0.00006 0.00276 -0.00649 -0.00373 3.84630 R22 2.68855 0.00066 0.00020 0.00107 0.00127 2.68982 R23 2.64382 -0.00032 -0.00013 0.00041 0.00029 2.64411 R24 2.34226 -0.00000 -0.00105 0.00038 -0.00067 2.34159 R25 2.66990 -0.00016 0.00118 -0.00029 0.00090 2.67080 R26 1.91714 -0.00003 0.00011 -0.00013 -0.00002 1.91712 R27 2.61357 -0.00018 -0.00036 -0.00021 -0.00058 2.61299 R28 2.55754 0.00024 -0.00000 0.00063 0.00063 2.55816 R29 2.48721 -0.00049 0.00103 -0.00121 -0.00018 2.48703 R30 1.90858 0.00001 0.00010 -0.00005 0.00005 1.90863 R31 1.90350 0.00002 0.00020 -0.00008 0.00012 1.90362 R32 2.54401 0.00024 -0.00049 0.00051 0.00001 2.54403 R33 2.07068 0.00006 -0.00007 0.00017 0.00010 2.07078 R34 2.88838 -0.00032 0.00006 0.00019 0.00025 2.88864 R35 2.65971 -0.00001 0.00074 -0.00071 0.00004 2.65975 R36 2.06959 0.00000 -0.00004 -0.00013 -0.00017 2.06942 R37 2.06289 0.00003 -0.00000 0.00011 0.00010 2.06299 R38 3.21696 0.00018 -0.00131 0.00198 0.00068 3.21764 R39 3.87980 0.00055 -0.00311 0.00207 -0.00104 3.87877 R40 4.01211 -0.00018 0.00277 -0.00218 0.00059 4.01270 R41 3.98219 -0.00001 -0.00203 0.00057 -0.00146 3.98073 R42 1.92927 0.00001 0.00039 -0.00016 0.00023 1.92950 R43 1.92970 0.00003 -0.00020 0.00043 0.00023 1.92994 R44 2.30248 0.00223 0.01572 -0.00110 0.01462 2.31710 R45 1.92724 0.00005 0.00029 0.00030 0.00058 1.92782 R46 1.96165 0.00026 -0.00181 0.00030 -0.00150 1.96014 R47 1.93102 -0.00020 0.00013 -0.00047 -0.00034 1.93068 R48 1.92890 0.00002 -0.00033 0.00003 -0.00030 1.92860 R49 1.93751 0.00013 0.00080 0.00022 0.00102 1.93854 R50 1.93079 -0.00014 0.00004 -0.00029 -0.00025 1.93054 R51 2.84243 0.00011 0.00074 -0.00052 0.00022 2.84265 R52 2.83911 -0.00003 -0.00000 -0.00043 -0.00043 2.83868 R53 3.13154 -0.00020 -0.00098 0.00240 0.00141 3.13295 R54 2.68169 0.00000 0.00052 -0.00089 -0.00037 2.68133 R55 2.07064 0.00001 -0.00017 0.00023 0.00006 2.07070 R56 2.07595 -0.00001 0.00012 0.00011 0.00024 2.07618 R57 2.07582 -0.00004 -0.00022 0.00003 -0.00019 2.07564 R58 2.70712 0.00002 0.00201 -0.00074 0.00127 2.70839 R59 2.06526 -0.00002 -0.00022 0.00005 -0.00017 2.06509 R60 2.07281 -0.00005 -0.00031 0.00005 -0.00026 2.07255 R61 2.06510 0.00000 -0.00004 -0.00001 -0.00005 2.06505 A1 2.06454 0.00108 -0.00135 0.00276 0.00142 2.06595 A2 1.98750 0.00044 -0.00101 0.00151 0.00050 1.98799 A3 1.98522 -0.00040 0.00131 -0.00081 0.00050 1.98572 A4 1.78643 0.00042 0.00209 -0.00271 -0.00061 1.78581 A5 1.84865 -0.00197 -0.00188 -0.00305 -0.00493 1.84372 A6 1.75591 0.00029 0.00122 0.00186 0.00308 1.75899 A7 2.11549 -0.00451 -0.00575 0.00403 -0.00172 2.11377 A8 1.88001 -0.00224 -0.00519 0.00484 -0.00034 1.87967 A9 1.92686 -0.00052 -0.00087 -0.00038 -0.00127 1.92559 A10 1.95164 0.00480 0.00864 -0.00447 0.00417 1.95581 A11 1.89864 0.00039 0.00086 -0.00141 -0.00056 1.89808 A12 1.91681 -0.00155 -0.00273 0.00193 -0.00078 1.91603 A13 1.88939 -0.00097 -0.00085 -0.00045 -0.00132 1.88807 A14 1.87900 -0.00215 -0.00250 0.00079 -0.00171 1.87729 A15 1.92592 -0.00104 0.00175 0.00090 0.00266 1.92858 A16 2.05885 0.00413 0.00042 -0.00080 -0.00037 2.05848 A17 1.87188 0.00103 0.00265 -0.00363 -0.00097 1.87091 A18 1.88780 -0.00104 0.00053 -0.00098 -0.00045 1.88735 A19 1.83247 -0.00104 -0.00251 0.00330 0.00077 1.83324 A20 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-0.00005 -0.05705 0.03702 -0.01997 -2.77250 D126 1.58433 0.00000 -0.05117 0.03337 -0.01790 1.56643 D127 -2.59580 -0.00046 -0.04101 0.02173 -0.01933 -2.61513 D128 -0.58379 -0.00022 -0.04658 0.02758 -0.01897 -0.60276 D129 -3.08733 -0.00001 -0.03989 0.05259 0.01277 -3.07456 D130 -0.98422 -0.00008 -0.03214 0.04637 0.01429 -0.96994 D131 1.04176 0.00013 -0.03713 0.05220 0.01505 1.05681 D132 0.18071 0.00017 -0.03357 0.06875 0.03523 0.21594 D133 2.28381 0.00010 -0.02581 0.06254 0.03674 2.32056 D134 -1.97339 0.00032 -0.03080 0.06836 0.03751 -1.93588 D135 -2.80797 -0.00132 -0.09701 -0.02142 -0.11837 -2.92634 D136 -0.77528 -0.00094 -0.09276 -0.01420 -0.10710 -0.88238 D137 1.30935 -0.00126 -0.10028 -0.02128 -0.12142 1.18793 D138 0.34081 -0.00021 -0.10244 -0.00918 -0.11157 0.22924 D139 2.37350 0.00017 -0.09819 -0.00196 -0.10030 2.27320 D140 -1.82505 -0.00015 -0.10571 -0.00904 -0.11462 -1.93967 D141 -3.11479 0.00029 0.01974 0.00670 0.02644 -3.08835 D142 -1.18503 0.00017 0.02114 0.00477 0.02591 -1.15913 D143 1.25143 0.00043 0.01807 0.00891 0.02698 1.27841 D144 -3.13858 -0.00002 -0.00113 -0.00331 -0.00444 3.14017 D145 -1.05816 -0.00006 -0.00128 -0.00400 -0.00528 -1.06344 D146 1.06199 -0.00005 -0.00146 -0.00382 -0.00527 1.05672 D147 -0.65532 0.00007 0.01919 0.00056 0.01976 -0.63557 D148 1.46236 0.00001 0.01915 0.00018 0.01933 1.48169 D149 -2.75088 0.00001 0.01948 -0.00014 0.01934 -2.73154 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.322739 0.001800 NO RMS Displacement 0.040045 0.001200 NO Predicted change in Energy=-2.150055D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:25:06 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.334339 14.256557 -0.016541 2 8 0 21.387982 14.024346 1.006345 3 8 0 18.939797 13.582669 0.187972 4 8 0 19.933156 15.841649 -0.213372 5 6 0 20.694977 16.702734 -1.094907 6 1 0 20.489597 16.391135 -2.123346 7 1 0 21.767403 16.592565 -0.901100 8 6 0 20.328830 18.169018 -0.918255 9 1 0 20.799615 18.728160 -1.735033 10 8 0 18.882232 18.354934 -1.044016 11 6 0 18.352428 18.885043 0.134531 12 1 0 18.008461 19.915302 0.004065 13 7 0 17.122594 18.086210 0.442124 14 6 0 17.109585 16.734162 0.385699 15 1 0 17.982295 16.164965 0.075861 16 7 0 15.929218 16.239792 0.751713 17 6 0 15.120427 17.335912 1.031044 18 6 0 13.738489 17.438586 1.356239 19 8 0 12.876753 16.551908 1.437620 20 7 0 13.375444 18.789648 1.557029 21 1 0 12.402143 18.921931 1.810770 22 6 0 14.212749 19.878072 1.395127 23 7 0 13.698226 21.105465 1.642785 24 1 0 14.296399 21.899420 1.464086 25 1 0 12.720274 21.267858 1.821669 26 7 0 15.470408 19.769867 1.022759 27 6 0 15.876888 18.498536 0.847106 28 6 0 20.707891 18.856312 0.418188 29 1 0 21.572377 18.377615 0.891798 30 6 0 19.418691 18.736793 1.230776 31 1 0 19.349092 17.746047 1.692075 32 1 0 19.350937 19.510697 1.997759 33 8 0 20.933899 20.231287 0.219798 34 78 0 15.679562 14.231280 0.966873 35 7 0 17.419408 14.173903 2.054359 36 7 0 13.870377 14.412403 -0.129943 37 7 0 15.740934 12.126290 1.018233 38 1 0 15.091270 11.663134 0.381848 39 1 0 16.686181 11.873949 0.709755 40 1 0 15.589640 11.730320 1.947737 41 1 0 13.298837 13.575139 -0.244198 42 1 0 13.317394 15.120269 0.388756 43 1 0 14.063166 14.778543 -1.064067 44 1 0 17.633864 15.087037 2.457760 45 1 0 17.391279 13.525844 2.843182 46 1 0 18.277110 13.882116 1.228125 47 15 0 22.365973 20.580727 -0.632403 48 8 0 22.040432 20.610199 -2.100725 49 8 0 23.443152 19.696684 -0.071464 50 8 0 22.450671 22.120424 -0.023519 51 6 0 23.523550 22.901703 -0.525317 52 1 0 23.463280 23.886169 -0.047934 53 1 0 24.494312 22.447178 -0.284277 54 1 0 23.451209 23.024602 -1.614399 55 8 0 20.791258 13.868426 -1.528073 56 6 0 21.919642 13.006671 -1.723649 57 1 0 22.693786 13.200137 -0.977005 58 1 0 21.611114 11.955986 -1.662599 59 1 0 22.302895 13.212191 -2.726168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1198369 0.0568274 0.0403364 Leave Link 202 at Mon Dec 8 19:25:06 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4615.4792287892 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:25:06 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= 19306 NPrTT= 120500 LenC2= 14872 LenP2D= 49161. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.90D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 562 562 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:25:06 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:25:06 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.068791 0.063349 -0.039817 Rot= 0.999999 -0.000370 0.000254 0.000962 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31014441903 Leave Link 401 at Mon Dec 8 19:25:08 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45783453346 DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45783453346 IErMin= 1 ErrMin= 1.99D-03 ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-03 BMatP= 4.23D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.733 Goal= None Shift= 0.000 GapD= 1.733 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.83D-04 MaxDP=1.62D-02 OVMax= 2.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 1.00D+00 E= -2465.46491708544 Delta-E= -0.007082551972 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46491708544 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 4.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.548D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D-01 0.105D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=2.24D-03 DE=-7.08D-03 OVMax= 3.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 1.07D+00 E= -2465.46490540515 Delta-E= 0.000011680290 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46491708544 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 6.88D-05 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.455D-01 0.659D+00 0.386D+00 Coeff-En: 0.000D+00 0.538D+00 0.462D+00 Coeff: -0.163D-01 0.581D+00 0.435D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=2.04D-03 DE= 1.17D-05 OVMax= 2.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.08D+00 3.83D-01 E= -2465.46500562968 Delta-E= -0.000100224533 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46500562968 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.129D-01 0.150D+00 0.255D+00 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.781D-01 0.922D+00 Coeff: -0.129D-01 0.150D+00 0.255D+00 0.608D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=5.26D-04 DE=-1.00D-04 OVMax= 6.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 1.09D+00 5.07D-01 7.17D-01 E= -2465.46501502552 Delta-E= -0.000009395837 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46501502552 IErMin= 5 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.253D-01 0.118D+00 0.373D+00 0.487D+00 Coeff: -0.327D-02 0.253D-01 0.118D+00 0.373D+00 0.487D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.56D-04 DE=-9.40D-06 OVMax= 1.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.09D+00 5.11D-01 7.70D-01 6.02D-01 E= -2465.46501576513 Delta-E= -0.000000739619 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46501576513 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 9.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03-0.500D-02 0.338D-01 0.130D+00 0.263D+00 0.578D+00 Coeff: -0.231D-03-0.500D-02 0.338D-01 0.130D+00 0.263D+00 0.578D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=3.86D-05 DE=-7.40D-07 OVMax= 7.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.96D-07 CP: 1.00D+00 1.09D+00 5.14D-01 7.75D-01 6.51D-01 CP: 6.48D-01 E= -2465.46501581214 Delta-E= -0.000000047006 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46501581214 IErMin= 7 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 6.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.563D-02 0.102D-01 0.467D-01 0.120D+00 0.363D+00 Coeff-Com: 0.466D+00 Coeff: 0.155D-03-0.563D-02 0.102D-01 0.467D-01 0.120D+00 0.363D+00 Coeff: 0.466D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=1.60D-05 DE=-4.70D-08 OVMax= 3.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 5.15D-01 7.79D-01 6.48D-01 CP: 7.13D-01 5.90D-01 E= -2465.46501582149 Delta-E= -0.000000009352 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46501582149 IErMin= 8 ErrMin= 7.77D-07 ErrMax= 7.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.281D-02 0.249D-02 0.140D-01 0.424D-01 0.146D+00 Coeff-Com: 0.259D+00 0.538D+00 Coeff: 0.113D-03-0.281D-02 0.249D-02 0.140D-01 0.424D-01 0.146D+00 Coeff: 0.259D+00 0.538D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=4.78D-06 DE=-9.35D-09 OVMax= 9.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.79D-01 6.55D-01 CP: 7.19D-01 6.44D-01 7.43D-01 E= -2465.46501582222 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46501582222 IErMin= 9 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 7.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.912D-03-0.271D-04 0.153D-02 0.776D-02 0.343D-01 Coeff-Com: 0.890D-01 0.333D+00 0.535D+00 Coeff: 0.493D-04-0.912D-03-0.271D-04 0.153D-02 0.776D-02 0.343D-01 Coeff: 0.890D-01 0.333D+00 0.535D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.00D-06 DE=-7.29D-10 OVMax= 3.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.09D+00 5.15D-01 7.79D-01 6.56D-01 CP: 7.25D-01 6.50D-01 8.46D-01 7.50D-01 E= -2465.46501582244 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46501582244 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-05 0.288D-04-0.529D-03-0.197D-02-0.411D-02-0.991D-02 Coeff-Com: -0.427D-03 0.858D-01 0.319D+00 0.612D+00 Coeff: 0.738D-05 0.288D-04-0.529D-03-0.197D-02-0.411D-02-0.991D-02 Coeff: -0.427D-03 0.858D-01 0.319D+00 0.612D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.18D-06 DE=-2.19D-10 OVMax= 1.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 1.09D+00 5.15D-01 7.80D-01 6.56D-01 CP: 7.26D-01 6.62D-01 8.71D-01 8.60D-01 7.12D-01 E= -2465.46501582222 Delta-E= 0.000000000219 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.46501582244 IErMin=11 ErrMin= 6.22D-08 ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05 0.118D-03-0.272D-03-0.119D-02-0.300D-02-0.904D-02 Coeff-Com: -0.103D-01 0.757D-02 0.106D+00 0.325D+00 0.585D+00 Coeff: -0.146D-05 0.118D-03-0.272D-03-0.119D-02-0.300D-02-0.904D-02 Coeff: -0.103D-01 0.757D-02 0.106D+00 0.325D+00 0.585D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=2.61D-07 DE= 2.19D-10 OVMax= 4.15D-07 SCF Done: E(RB3LYP) = -2465.46501582 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0386 KE= 2.373857216762D+03 PE=-1.500089373306D+04 EE= 5.546092271691D+03 Leave Link 502 at Mon Dec 8 19:25:37 2025, MaxMem= 4026531840 cpu: 692.3 elap: 28.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:25:37 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= 19306 NPrTT= 120500 LenC2= 14872 LenP2D= 49161. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:25:37 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:25:37 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:25:46 2025, MaxMem= 4026531840 cpu: 206.1 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.29504154D+01-5.53733510D+00 2.49834542D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000056642 -0.000842887 -0.000924867 2 8 0.000010021 0.000210851 0.000074761 3 8 -0.001677138 0.000395628 0.002035848 4 8 -0.000271271 0.000453117 0.000442902 5 6 0.000187453 -0.000330088 -0.000787259 6 1 0.000260326 -0.000007348 0.000079769 7 1 0.000102889 0.000221064 -0.000113864 8 6 -0.000041131 -0.000188415 0.000370629 9 1 -0.000196503 0.000100763 0.000043782 10 8 0.000117321 -0.000252778 -0.000119083 11 6 0.000121058 -0.000089744 -0.000490830 12 1 0.000041419 0.000030943 -0.000089694 13 7 -0.000111036 0.000256359 0.000651451 14 6 -0.000056992 -0.000509354 -0.000315076 15 1 0.000256073 0.000002781 0.000383360 16 7 -0.000355881 0.000634145 0.000392235 17 6 -0.000121703 -0.000188782 0.001051233 18 6 0.000496641 0.001472523 -0.001509385 19 8 -0.000615248 0.000131784 0.000783410 20 7 0.000080061 -0.000588984 0.000518639 21 1 0.000004141 0.000000962 -0.000098483 22 6 0.000322242 0.000064963 -0.000613997 23 7 0.000071295 0.000078295 0.000932815 24 1 -0.000020746 0.000034087 -0.000184669 25 1 -0.000118345 0.000035135 -0.000375733 26 7 -0.000193963 0.000102488 0.000090794 27 6 0.000195314 0.000006885 0.000068115 28 6 -0.000451384 0.000261155 -0.000138478 29 1 -0.000026404 -0.000040958 0.000102404 30 6 -0.000246037 0.000076385 0.000027439 31 1 -0.000082763 -0.000078066 -0.000017517 32 1 -0.000035552 -0.000025442 0.000011953 33 8 0.000113590 0.000094098 0.000189346 34 78 0.000074934 0.000224776 -0.000780231 35 7 0.000729614 -0.000085101 -0.000252661 36 7 0.001406849 -0.001143804 -0.001903539 37 7 -0.000768078 -0.000223485 -0.000426414 38 1 -0.000232354 -0.000075678 0.000285254 39 1 0.000417813 0.000327297 0.000423668 40 1 0.000364227 -0.000296751 -0.000089284 41 1 0.000324264 -0.000055590 0.000608954 42 1 -0.000519790 0.000571714 0.000801115 43 1 -0.000502343 -0.000406780 -0.000227969 44 1 -0.000276216 -0.000185862 0.000052448 45 1 0.000243562 -0.000337465 -0.000229481 46 1 0.000890608 0.000169928 -0.000955547 47 15 0.000179490 0.000615481 0.000285669 48 8 0.000065179 0.000119627 -0.000228560 49 8 -0.000107961 -0.000037707 0.000121411 50 8 0.000145375 -0.000872060 0.000198084 51 6 -0.000189383 0.000211081 -0.000406098 52 1 0.000037417 0.000004570 -0.000021437 53 1 0.000008906 0.000065902 0.000029631 54 1 0.000047459 -0.000013514 0.000043265 55 8 -0.000087518 -0.000469299 0.000268016 56 6 0.000111335 0.000397387 -0.000076102 57 1 -0.000020421 -0.000052634 0.000004742 58 1 -0.000074126 0.000063867 0.000016154 59 1 0.000030051 -0.000037466 -0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035848 RMS 0.000465271 Leave Link 716 at Mon Dec 8 19:25:46 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 0.010811104 RMS 0.001652871 Search for a local minimum. Step number 27 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16529D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -1.57D-04 DEPred=-2.15D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 3.0380D+00 1.4084D+00 Trust test= 7.30D-01 RLast= 4.69D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 ITU= 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00126 0.00334 0.00473 0.00542 Eigenvalues --- 0.00626 0.00651 0.00701 0.00849 0.01109 Eigenvalues --- 0.01134 0.01217 0.01355 0.01593 0.01671 Eigenvalues --- 0.01792 0.01832 0.01901 0.02043 0.02213 Eigenvalues --- 0.02326 0.02390 0.02438 0.02623 0.02785 Eigenvalues --- 0.02939 0.03028 0.03124 0.03263 0.03371 Eigenvalues --- 0.03434 0.03583 0.03776 0.03864 0.03914 Eigenvalues --- 0.04048 0.04220 0.04570 0.04753 0.04807 Eigenvalues --- 0.04945 0.05396 0.05672 0.05821 0.05907 Eigenvalues --- 0.06259 0.06507 0.06765 0.07294 0.07449 Eigenvalues --- 0.08040 0.08547 0.09773 0.09889 0.10213 Eigenvalues --- 0.10313 0.10415 0.11430 0.11495 0.11753 Eigenvalues --- 0.12096 0.13691 0.14087 0.14388 0.14780 Eigenvalues --- 0.15036 0.15233 0.15290 0.15559 0.15647 Eigenvalues --- 0.15778 0.15958 0.15974 0.15986 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.16016 0.16059 0.16135 0.16166 0.16350 Eigenvalues --- 0.16696 0.16856 0.17457 0.17582 0.18217 Eigenvalues --- 0.18600 0.19030 0.20061 0.20567 0.21473 Eigenvalues --- 0.21874 0.23345 0.23561 0.24085 0.24452 Eigenvalues --- 0.24821 0.24913 0.24944 0.24966 0.24998 Eigenvalues --- 0.25032 0.25093 0.25369 0.25588 0.26239 Eigenvalues --- 0.27872 0.28599 0.28912 0.31276 0.33167 Eigenvalues --- 0.33466 0.33583 0.34170 0.34185 0.34197 Eigenvalues --- 0.34285 0.34313 0.34320 0.34363 0.34408 Eigenvalues --- 0.34591 0.34599 0.34725 0.34868 0.35042 Eigenvalues --- 0.35672 0.35815 0.36194 0.36389 0.37551 Eigenvalues --- 0.38270 0.39972 0.41465 0.42561 0.42733 Eigenvalues --- 0.43130 0.43234 0.43310 0.43475 0.43562 Eigenvalues --- 0.43667 0.43700 0.43814 0.43990 0.44297 Eigenvalues --- 0.44488 0.45827 0.46848 0.49497 0.49724 Eigenvalues --- 0.50742 0.52834 0.53176 0.55055 0.59091 Eigenvalues --- 0.61651 0.62886 0.63181 0.65715 0.66332 Eigenvalues --- 0.69101 0.71485 0.93640 1.75830 2.22218 Eigenvalues --- 16.65936 RFO step: Lambda=-4.10029982D-04 EMin= 5.12197713D-04 Quartic linear search produced a step of -0.15530. Iteration 1 RMS(Cart)= 0.04413698 RMS(Int)= 0.00034301 Iteration 2 RMS(Cart)= 0.00067739 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002280 ITry= 1 IFail=0 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80952 0.00003 0.00010 -0.00079 -0.00069 2.80883 R2 2.95227 0.00159 -0.00036 0.00199 0.00162 2.95389 R3 3.11215 0.00006 -0.00015 0.00077 0.00063 3.11278 R4 3.07285 -0.00017 0.00016 -0.00047 -0.00031 3.07255 R5 2.73778 0.00212 -0.00011 0.00117 0.00105 2.73884 R6 2.06747 -0.00012 -0.00007 0.00007 -0.00001 2.06746 R7 2.06991 0.00006 0.00006 -0.00020 -0.00014 2.06977 R8 2.87540 -0.00047 -0.00007 0.00120 0.00113 2.87653 R9 2.07130 -0.00007 -0.00006 -0.00005 -0.00011 2.07119 R10 2.76638 -0.00140 0.00009 -0.00116 -0.00107 2.76532 R11 2.92886 0.00031 0.00017 0.00090 0.00107 2.92993 R12 2.63932 -0.00184 0.00005 -0.00051 -0.00046 2.63886 R13 2.06730 0.00003 0.00003 0.00003 0.00005 2.06735 R14 2.83159 -0.00183 -0.00018 0.00018 -0.00000 2.83159 R15 2.90345 -0.00073 -0.00009 -0.00114 -0.00123 2.90222 R16 2.55734 -0.00208 0.00007 0.00026 0.00033 2.55767 R17 2.59506 -0.00061 -0.00006 -0.00038 -0.00044 2.59462 R18 2.05416 0.00009 -0.00000 -0.00001 -0.00002 2.05415 R19 2.51528 -0.00322 0.00010 -0.00079 -0.00069 2.51459 R20 2.62777 0.00279 -0.00001 0.00039 0.00038 2.62815 R21 3.84630 0.00094 0.00058 0.00418 0.00476 3.85106 R22 2.68982 0.00022 -0.00020 -0.00046 -0.00066 2.68917 R23 2.64411 0.00228 -0.00004 0.00021 0.00016 2.64426 R24 2.34159 0.00038 0.00010 0.00042 0.00052 2.34211 R25 2.67080 -0.00022 -0.00014 -0.00018 -0.00031 2.67049 R26 1.91712 -0.00003 0.00000 -0.00014 -0.00013 1.91698 R27 2.61299 0.00013 0.00009 -0.00006 0.00003 2.61302 R28 2.55816 0.00023 -0.00010 0.00105 0.00095 2.55911 R29 2.48703 -0.00046 0.00003 -0.00067 -0.00065 2.48639 R30 1.90863 0.00005 -0.00001 0.00007 0.00006 1.90870 R31 1.90362 0.00005 -0.00002 0.00013 0.00011 1.90373 R32 2.54403 -0.00005 -0.00000 0.00046 0.00046 2.54448 R33 2.07078 0.00004 -0.00002 0.00009 0.00008 2.07085 R34 2.88864 0.00000 -0.00004 0.00019 0.00015 2.88879 R35 2.65975 0.00020 -0.00001 0.00077 0.00077 2.66051 R36 2.06942 0.00007 0.00003 -0.00001 0.00002 2.06944 R37 2.06299 -0.00001 -0.00002 0.00007 0.00005 2.06304 R38 3.21764 0.00017 -0.00011 0.00061 0.00050 3.21814 R39 3.87877 0.00063 0.00016 0.00048 0.00064 3.87941 R40 4.01270 -0.00032 -0.00009 0.00057 0.00048 4.01319 R41 3.98073 0.00027 0.00023 0.00060 0.00083 3.98156 R42 1.92950 -0.00020 -0.00004 -0.00009 -0.00013 1.92937 R43 1.92994 0.00003 -0.00004 0.00011 0.00008 1.93001 R44 2.31710 0.00123 -0.00227 0.00597 0.00370 2.32080 R45 1.92782 -0.00020 -0.00009 0.00035 0.00026 1.92808 R46 1.96014 0.00107 0.00023 0.00209 0.00232 1.96246 R47 1.93068 -0.00003 0.00005 -0.00056 -0.00051 1.93017 R48 1.92860 0.00000 0.00005 -0.00007 -0.00003 1.92857 R49 1.93854 0.00018 -0.00016 0.00081 0.00065 1.93919 R50 1.93054 -0.00002 0.00004 -0.00027 -0.00023 1.93031 R51 2.84265 0.00021 -0.00003 0.00015 0.00012 2.84277 R52 2.83868 -0.00001 0.00007 -0.00013 -0.00006 2.83862 R53 3.13295 -0.00062 -0.00022 -0.00018 -0.00040 3.13255 R54 2.68133 0.00020 0.00006 0.00031 0.00037 2.68170 R55 2.07070 -0.00001 -0.00001 0.00000 -0.00001 2.07069 R56 2.07618 -0.00001 -0.00004 0.00007 0.00003 2.07621 R57 2.07564 -0.00005 0.00003 -0.00025 -0.00022 2.07542 R58 2.70839 -0.00018 -0.00020 0.00016 -0.00003 2.70836 R59 2.06509 -0.00002 0.00003 -0.00008 -0.00006 2.06503 R60 2.07255 -0.00004 0.00004 -0.00016 -0.00012 2.07243 R61 2.06505 0.00002 0.00001 -0.00003 -0.00002 2.06503 A1 2.06595 -0.00071 -0.00022 0.00036 0.00014 2.06609 A2 1.98799 -0.00070 -0.00008 0.00025 0.00017 1.98816 A3 1.98572 0.00032 -0.00008 0.00039 0.00031 1.98603 A4 1.78581 -0.00178 0.00010 -0.00302 -0.00292 1.78289 A5 1.84372 0.00198 0.00077 -0.00119 -0.00042 1.84330 A6 1.75899 0.00111 -0.00048 0.00334 0.00286 1.76186 A7 2.11377 0.00973 0.00027 0.00165 0.00192 2.11569 A8 1.87967 0.00390 0.00005 0.00252 0.00258 1.88225 A9 1.92559 0.00309 0.00020 0.00086 0.00106 1.92664 A10 1.95581 -0.01081 -0.00065 -0.00259 -0.00324 1.95257 A11 1.89808 -0.00105 0.00009 -0.00030 -0.00022 1.89787 A12 1.91603 0.00225 0.00012 0.00098 0.00110 1.91713 A13 1.88807 0.00281 0.00021 -0.00140 -0.00119 1.88688 A14 1.87729 0.00307 0.00027 0.00013 0.00039 1.87768 A15 1.92858 -0.00294 -0.00041 -0.00049 -0.00090 1.92768 A16 2.05848 -0.00195 0.00006 0.00031 0.00037 2.05885 A17 1.87091 -0.00021 0.00015 -0.00260 -0.00245 1.86847 A18 1.88735 -0.00015 0.00007 0.00033 0.00041 1.88775 A19 1.83324 0.00223 -0.00012 0.00199 0.00187 1.83511 A20 1.92897 -0.00161 0.00012 -0.00088 -0.00077 1.92820 A21 1.95636 0.00163 0.00019 -0.00104 -0.00085 1.95552 A22 1.85690 -0.00434 0.00026 -0.00073 -0.00046 1.85643 A23 1.87779 0.00097 -0.00016 0.00165 0.00149 1.87928 A24 1.84262 0.00309 -0.00004 0.00124 0.00120 1.84382 A25 1.97595 -0.00104 -0.00002 0.00091 0.00089 1.97684 A26 1.95162 -0.00055 -0.00021 -0.00225 -0.00246 1.94916 A27 2.13171 -0.00859 0.00015 -0.00066 -0.00053 2.13118 A28 2.27181 0.00789 -0.00029 0.00115 0.00085 2.27267 A29 1.87922 0.00071 0.00012 -0.00020 -0.00009 1.87913 A30 2.12624 -0.00105 -0.00006 0.00014 0.00007 2.12631 A31 1.94780 0.00193 -0.00015 0.00039 0.00024 1.94804 A32 2.20914 -0.00088 0.00020 -0.00050 -0.00032 2.20882 A33 1.85278 -0.00078 0.00002 -0.00015 -0.00013 1.85264 A34 2.09944 -0.00766 0.00079 -0.00524 -0.00446 2.09498 A35 2.32579 0.00848 -0.00085 0.00611 0.00526 2.33104 A36 2.30157 0.00211 -0.00013 0.00078 0.00065 2.30222 A37 1.89033 -0.00076 0.00006 -0.00021 -0.00016 1.89017 A38 2.08862 -0.00138 -0.00010 -0.00077 -0.00085 2.08777 A39 2.26344 0.00062 -0.00024 0.00089 0.00056 2.26400 A40 1.92923 0.00041 0.00008 0.00029 0.00030 1.92953 A41 2.08987 -0.00102 0.00018 -0.00039 -0.00030 2.08957 A42 1.98955 -0.00026 -0.00011 0.00079 0.00068 1.99023 A43 2.18988 0.00051 -0.00005 -0.00038 -0.00041 2.18947 A44 2.10319 -0.00026 0.00007 -0.00027 -0.00020 2.10299 A45 2.05118 -0.00007 0.00000 -0.00042 -0.00042 2.05076 A46 2.14966 -0.00004 -0.00005 0.00002 -0.00004 2.14962 A47 2.08233 0.00011 0.00005 0.00039 0.00044 2.08277 A48 2.04346 -0.00004 0.00026 -0.00203 -0.00184 2.04162 A49 2.15034 -0.00005 0.00028 -0.00205 -0.00186 2.14848 A50 2.07106 -0.00000 0.00026 -0.00159 -0.00141 2.06965 A51 1.98569 -0.00024 -0.00004 0.00003 -0.00004 1.98565 A52 1.85428 -0.00108 -0.00006 0.00009 0.00002 1.85430 A53 2.20921 0.00037 0.00002 0.00001 0.00004 2.20925 A54 2.21968 0.00072 0.00004 -0.00012 -0.00009 2.21958 A55 1.95186 0.00087 -0.00025 0.00094 0.00069 1.95255 A56 1.78999 -0.00252 0.00014 0.00005 0.00019 1.79017 A57 1.92937 0.00074 0.00024 0.00251 0.00275 1.93212 A58 1.98388 -0.00069 -0.00012 -0.00263 -0.00275 1.98113 A59 1.94013 -0.00063 -0.00002 -0.00128 -0.00131 1.93883 A60 1.86162 0.00221 0.00005 0.00062 0.00066 1.86228 A61 1.77059 0.00062 -0.00001 0.00118 0.00117 1.77176 A62 1.92170 -0.00040 -0.00009 -0.00104 -0.00112 1.92058 A63 1.97122 -0.00004 0.00005 0.00070 0.00074 1.97196 A64 1.92652 -0.00137 -0.00008 -0.00111 -0.00119 1.92533 A65 1.95023 0.00104 0.00005 0.00086 0.00091 1.95114 A66 1.91927 0.00012 0.00006 -0.00054 -0.00048 1.91879 A67 1.98897 0.00029 0.00014 0.00090 0.00103 1.99000 A68 1.55042 -0.00122 0.00016 0.00091 0.00105 1.55146 A69 1.53652 0.00246 0.00003 0.00658 0.00660 1.54312 A70 1.50520 -0.00024 0.00062 -0.00437 -0.00375 1.50145 A71 1.69376 -0.00123 -0.00102 -0.00272 -0.00373 1.69003 A72 1.94160 -0.00032 -0.00011 -0.00006 -0.00016 1.94144 A73 1.98626 0.00023 0.00061 -0.00156 -0.00096 1.98531 A74 1.81581 -0.00001 -0.00107 0.00022 -0.00088 1.81494 A75 1.84223 -0.00012 0.00017 0.00052 0.00072 1.84295 A76 1.90935 0.00004 -0.00005 0.00921 0.00915 1.91850 A77 1.97005 0.00018 0.00044 -0.00784 -0.00743 1.96261 A78 2.05463 -0.00093 -0.00001 -0.01363 -0.01363 2.04100 A79 1.82775 -0.00034 -0.00040 0.00157 0.00105 1.82880 A80 1.91991 0.00112 0.00046 0.01142 0.01190 1.93181 A81 1.89380 0.00021 0.00006 -0.00732 -0.00737 1.88643 A82 1.87281 0.00011 -0.00003 0.00135 0.00141 1.87422 A83 1.88941 -0.00016 -0.00010 0.00795 0.00775 1.89715 A84 2.00396 0.00019 -0.00257 0.01156 0.00901 2.01297 A85 1.83934 -0.00051 0.00181 -0.00902 -0.00725 1.83209 A86 1.98798 0.00031 0.00115 -0.00386 -0.00270 1.98528 A87 1.86233 0.00037 -0.00125 0.00912 0.00786 1.87019 A88 1.87253 -0.00035 0.00053 -0.00220 -0.00164 1.87088 A89 1.89096 -0.00000 0.00029 -0.00569 -0.00548 1.88548 A90 1.88656 0.00008 -0.00004 0.00045 0.00041 1.88697 A91 1.87071 -0.00006 0.00002 -0.00060 -0.00058 1.87013 A92 1.62057 -0.00003 0.00023 -0.00066 -0.00044 1.62013 A93 2.13083 0.00008 -0.00007 0.00127 0.00120 2.13203 A94 1.92981 -0.00017 0.00014 -0.00143 -0.00130 1.92851 A95 1.95280 0.00008 -0.00020 0.00050 0.00031 1.95311 A96 2.00437 0.00008 0.00010 -0.00052 -0.00041 2.00396 A97 1.87448 0.00004 0.00002 0.00022 0.00024 1.87472 A98 1.94198 0.00003 -0.00006 0.00040 0.00034 1.94232 A99 1.94171 0.00004 0.00005 0.00016 0.00021 1.94192 A100 1.90149 -0.00007 0.00012 -0.00098 -0.00086 1.90063 A101 1.90480 -0.00002 -0.00014 0.00040 0.00025 1.90505 A102 1.89866 -0.00003 0.00001 -0.00021 -0.00020 1.89846 A103 2.08471 0.00015 -0.00024 0.00070 0.00046 2.08517 A104 1.93698 0.00006 -0.00004 0.00060 0.00056 1.93753 A105 1.92511 -0.00018 0.00012 -0.00093 -0.00081 1.92430 A106 1.86317 0.00010 0.00001 0.00067 0.00068 1.86385 A107 1.90800 0.00000 0.00001 -0.00054 -0.00053 1.90747 A108 1.92310 0.00001 -0.00004 0.00030 0.00026 1.92337 A109 1.90699 0.00001 -0.00006 -0.00009 -0.00015 1.90685 A110 3.23028 0.00124 -0.00099 0.00386 0.00287 3.23315 A111 3.19896 -0.00147 -0.00040 -0.00708 -0.00748 3.19148 A112 2.99269 -0.00014 0.00349 -0.00143 0.00204 2.99473 A113 3.12760 0.00140 0.00106 -0.00303 -0.00198 3.12563 D1 1.48054 -0.00070 0.00044 -0.02807 -0.02764 1.45290 D2 -2.55185 -0.00338 0.00018 -0.02971 -0.02953 -2.58138 D3 -0.65273 -0.00145 0.00088 -0.03082 -0.02994 -0.68267 D4 0.32127 0.00015 0.00499 -0.01580 -0.01081 0.31046 D5 -1.97366 -0.00080 0.00470 -0.01558 -0.01088 -1.98453 D6 2.45613 0.00018 0.00455 -0.01316 -0.00861 2.44752 D7 1.22937 0.00049 -0.00608 -0.00061 -0.00668 1.22268 D8 -0.83988 -0.00231 -0.00633 -0.00223 -0.00856 -0.84844 D9 -2.94482 -0.00077 -0.00629 0.00069 -0.00561 -2.95042 D10 -2.96050 -0.00020 -0.00086 0.00158 0.00072 -2.95978 D11 -0.92365 -0.00026 -0.00075 -0.00173 -0.00247 -0.92612 D12 1.18447 -0.00116 -0.00121 0.00080 -0.00041 1.18406 D13 -0.87267 -0.00075 -0.00113 0.00373 0.00260 -0.87007 D14 1.16418 -0.00082 -0.00102 0.00042 -0.00059 1.16359 D15 -3.01088 -0.00172 -0.00148 0.00296 0.00147 -3.00941 D16 1.19613 0.00092 -0.00083 0.00310 0.00227 1.19839 D17 -3.05021 0.00085 -0.00072 -0.00021 -0.00093 -3.05114 D18 -0.94208 -0.00004 -0.00119 0.00233 0.00114 -0.94095 D19 2.08601 -0.00402 0.00083 0.00494 0.00577 2.09178 D20 -2.15638 -0.00204 0.00101 0.00333 0.00434 -2.15203 D21 -0.15153 -0.00126 0.00110 0.00349 0.00460 -0.14694 D22 0.45976 0.00225 -0.00027 -0.00946 -0.00973 0.45003 D23 -1.67236 0.00417 -0.00008 -0.00683 -0.00692 -1.67928 D24 2.63155 0.00262 -0.00030 -0.00858 -0.00888 2.62267 D25 -1.67333 -0.00035 -0.00073 -0.01013 -0.01086 -1.68419 D26 2.47772 0.00157 -0.00054 -0.00751 -0.00805 2.46968 D27 0.49845 0.00002 -0.00076 -0.00925 -0.01001 0.48844 D28 2.61647 -0.00112 -0.00088 -0.00827 -0.00914 2.60733 D29 0.48435 0.00081 -0.00068 -0.00564 -0.00633 0.47802 D30 -1.49493 -0.00075 -0.00091 -0.00739 -0.00830 -1.50322 D31 1.93451 0.00114 -0.00106 0.00140 0.00033 1.93484 D32 -2.34285 0.00313 -0.00086 0.00192 0.00106 -2.34179 D33 -0.24880 0.00066 -0.00105 -0.00025 -0.00130 -0.25010 D34 0.80871 -0.00302 -0.00288 0.02054 0.01767 0.82638 D35 -2.36880 -0.00252 -0.00350 0.03245 0.02896 -2.33984 D36 2.89040 -0.00173 -0.00255 0.01961 0.01706 2.90746 D37 -0.28711 -0.00123 -0.00317 0.03152 0.02835 -0.25876 D38 -1.23680 -0.00128 -0.00273 0.02020 0.01747 -1.21933 D39 1.86887 -0.00078 -0.00335 0.03212 0.02876 1.89763 D40 0.54529 0.00048 0.00057 -0.00308 -0.00251 0.54278 D41 -1.49510 0.00189 0.00070 -0.00199 -0.00129 -1.49638 D42 2.63517 0.00206 0.00065 -0.00101 -0.00036 2.63480 D43 -1.62624 -0.00162 0.00045 -0.00358 -0.00313 -1.62937 D44 2.61656 -0.00021 0.00058 -0.00249 -0.00191 2.61465 D45 0.46363 -0.00004 0.00053 -0.00151 -0.00098 0.46265 D46 2.57818 -0.00450 0.00068 -0.00421 -0.00353 2.57465 D47 0.53780 -0.00309 0.00081 -0.00312 -0.00231 0.53549 D48 -1.61512 -0.00292 0.00076 -0.00215 -0.00139 -1.61651 D49 -0.04284 0.00019 0.00013 0.00544 0.00557 -0.03727 D50 3.09593 0.00070 -0.00141 0.01565 0.01423 3.11016 D51 3.12756 -0.00040 0.00063 -0.00414 -0.00350 3.12406 D52 -0.01685 0.00012 -0.00091 0.00606 0.00516 -0.01169 D53 -3.10882 0.00004 0.00139 -0.01986 -0.01848 -3.12730 D54 0.03839 -0.00038 0.00151 -0.01501 -0.01350 0.02489 D55 0.00085 0.00031 0.00084 -0.00928 -0.00845 -0.00760 D56 -3.13512 -0.00012 0.00096 -0.00443 -0.00348 -3.13860 D57 0.02550 -0.00053 0.00058 -0.00016 0.00043 0.02593 D58 -3.02075 -0.00149 0.00097 -0.00721 -0.00622 -3.02698 D59 -3.11907 0.00002 -0.00106 0.01064 0.00958 -3.10949 D60 0.11786 -0.00094 -0.00066 0.00359 0.00293 0.12079 D61 3.03635 0.00016 -0.00236 -0.00870 -0.01108 3.02527 D62 -0.02425 0.00074 -0.00003 -0.00572 -0.00576 -0.03001 D63 -0.21835 -0.00011 -0.00268 -0.00132 -0.00398 -0.22233 D64 3.00424 0.00046 -0.00036 0.00166 0.00133 3.00557 D65 0.82572 -0.00136 0.00214 -0.01343 -0.01127 0.81445 D66 -2.33818 0.00023 0.00343 -0.01544 -0.01201 -2.35020 D67 -2.18999 -0.00159 0.00256 -0.02204 -0.01948 -2.20947 D68 0.92929 -0.00000 0.00385 -0.02405 -0.02022 0.90907 D69 -2.04820 -0.00063 0.01890 -0.07388 -0.05503 -2.10323 D70 -0.04647 -0.00046 0.01799 -0.06242 -0.04448 -0.09095 D71 1.99514 -0.00105 0.02119 -0.08079 -0.05953 1.93561 D72 1.19993 -0.00015 0.02088 -0.08377 -0.06292 1.13700 D73 -3.08153 0.00002 0.01996 -0.07232 -0.05237 -3.13390 D74 -1.03992 -0.00057 0.02316 -0.09069 -0.06742 -1.10734 D75 -0.04048 0.00076 0.00157 0.01578 0.01737 -0.02311 D76 3.14042 0.00043 0.00100 -0.00869 -0.00769 3.13273 D77 3.01260 0.00017 -0.00096 0.01256 0.01160 3.02420 D78 -0.08969 -0.00016 -0.00154 -0.01191 -0.01346 -0.10315 D79 0.01442 -0.00065 -0.00050 0.00930 0.00881 0.02323 D80 -3.13284 -0.00023 -0.00062 0.00441 0.00379 -3.12904 D81 -3.05778 -0.00034 0.00150 0.01177 0.01328 -3.04450 D82 0.07815 0.00008 0.00138 0.00689 0.00826 0.08642 D83 -3.12118 0.00014 -0.00106 0.01449 0.01343 -3.10774 D84 0.05619 0.00029 0.00119 0.01018 0.01138 0.06757 D85 0.05525 -0.00019 -0.00156 -0.00722 -0.00878 0.04647 D86 -3.05057 -0.00004 0.00069 -0.01153 -0.01084 -3.06140 D87 -3.13174 -0.00005 -0.00050 -0.00011 -0.00061 -3.13235 D88 0.00376 -0.00014 -0.00045 -0.00187 -0.00232 0.00144 D89 0.04779 0.00010 0.00189 -0.00470 -0.00280 0.04499 D90 -3.09989 0.00001 0.00194 -0.00646 -0.00451 -3.10441 D91 -3.07313 0.00011 -0.00096 0.00678 0.00581 -3.06732 D92 -0.13916 -0.00036 0.00393 -0.02510 -0.02116 -0.16032 D93 0.07431 0.00020 -0.00101 0.00847 0.00746 0.08176 D94 3.00828 -0.00026 0.00388 -0.02340 -0.01951 2.98877 D95 -0.02826 0.00000 0.00001 -0.00473 -0.00472 -0.03297 D96 3.10714 -0.00009 0.00006 -0.00652 -0.00646 3.10068 D97 3.12202 0.00050 -0.00065 -0.00365 -0.00430 3.11772 D98 -0.01280 -0.00001 -0.00050 0.00219 0.00169 -0.01111 D99 -0.60779 0.00013 0.00003 0.00578 0.00581 -0.60198 D100 1.42908 -0.00058 -0.00011 0.00475 0.00464 1.43372 D101 -2.71251 -0.00067 -0.00005 0.00386 0.00382 -2.70869 D102 -2.71803 0.00105 0.00031 0.00598 0.00629 -2.71174 D103 -0.68116 0.00035 0.00017 0.00495 0.00512 -0.67604 D104 1.46044 0.00026 0.00023 0.00406 0.00430 1.46474 D105 1.42081 0.00071 0.00038 0.00885 0.00922 1.43004 D106 -2.82551 0.00001 0.00024 0.00782 0.00806 -2.81745 D107 -0.68391 -0.00009 0.00030 0.00693 0.00723 -0.67668 D108 -1.24069 -0.00097 -0.00002 -0.01255 -0.01257 -1.25326 D109 0.93779 0.00025 -0.00019 -0.01043 -0.01062 0.92717 D110 3.10926 0.00048 -0.00032 -0.01409 -0.01441 3.09485 D111 1.56604 0.00008 0.00201 -0.00239 -0.00037 1.56566 D112 -0.76071 -0.00004 0.00211 -0.00390 -0.00179 -0.76250 D113 -2.74967 -0.00010 0.00224 -0.00408 -0.00185 -2.75152 D114 0.39769 0.00029 0.00447 0.02713 0.03159 0.42927 D115 2.47591 0.00006 0.00503 0.02668 0.03174 2.50765 D116 -1.65621 0.00041 0.00519 0.01618 0.02138 -1.63483 D117 -2.89397 0.00024 0.00805 0.02536 0.03339 -2.86059 D118 -0.81575 0.00001 0.00861 0.02490 0.03354 -0.78221 D119 1.33532 0.00036 0.00877 0.01441 0.02317 1.35850 D120 -2.66987 -0.00017 0.00185 0.06221 0.06402 -2.60585 D121 -0.56824 -0.00027 0.00207 0.04402 0.04611 -0.52212 D122 1.44413 0.00019 0.00201 0.06096 0.06305 1.50719 D123 -0.60331 0.00024 0.00294 0.06214 0.06498 -0.53833 D124 1.49832 0.00014 0.00316 0.04396 0.04708 1.54540 D125 -2.77250 0.00061 0.00310 0.06090 0.06402 -2.70848 D126 1.56643 -0.00002 0.00278 0.04974 0.05247 1.61889 D127 -2.61513 -0.00013 0.00300 0.03155 0.03456 -2.58056 D128 -0.60276 0.00034 0.00295 0.04849 0.05150 -0.55126 D129 -3.07456 0.00024 -0.00198 0.03392 0.03195 -3.04261 D130 -0.96994 -0.00032 -0.00222 0.01732 0.01509 -0.95485 D131 1.05681 -0.00016 -0.00234 0.03279 0.03044 1.08725 D132 0.21594 0.00038 -0.00547 0.03535 0.02991 0.24584 D133 2.32056 -0.00018 -0.00571 0.01874 0.01305 2.33360 D134 -1.93588 -0.00003 -0.00582 0.03422 0.02839 -1.90748 D135 -2.92634 0.00105 0.01838 -0.06236 -0.04395 -2.97029 D136 -0.88238 0.00127 0.01663 -0.05080 -0.03416 -0.91654 D137 1.18793 0.00110 0.01886 -0.06582 -0.04701 1.14092 D138 0.22924 -0.00035 0.01733 -0.05934 -0.04198 0.18727 D139 2.27320 -0.00013 0.01558 -0.04777 -0.03218 2.24101 D140 -1.93967 -0.00029 0.01780 -0.06279 -0.04504 -1.98471 D141 -3.08835 0.00027 -0.00411 0.02052 0.01641 -3.07193 D142 -1.15913 0.00031 -0.00402 0.02045 0.01643 -1.14270 D143 1.27841 0.00033 -0.00419 0.02137 0.01718 1.29559 D144 3.14017 -0.00003 0.00069 -0.00768 -0.00699 3.13317 D145 -1.06344 -0.00008 0.00082 -0.00852 -0.00770 -1.07114 D146 1.05672 -0.00006 0.00082 -0.00839 -0.00757 1.04914 D147 -0.63557 0.00008 -0.00307 0.00726 0.00419 -0.63138 D148 1.48169 0.00000 -0.00300 0.00635 0.00335 1.48504 D149 -2.73154 -0.00003 -0.00300 0.00613 0.00313 -2.72842 Item Value Threshold Converged? Maximum Force 0.010811 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.224399 0.001800 NO RMS Displacement 0.044225 0.001200 NO Predicted change in Energy=-2.322143D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:25:46 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.324454 14.260324 -0.039950 2 8 0 21.411395 14.017510 0.944372 3 8 0 18.929079 13.604450 0.217235 4 8 0 19.932138 15.849632 -0.222947 5 6 0 20.690309 16.713751 -1.105579 6 1 0 20.480462 16.408644 -2.135059 7 1 0 21.763744 16.603701 -0.917821 8 6 0 20.324637 18.179188 -0.916227 9 1 0 20.789014 18.744441 -1.732390 10 8 0 18.877918 18.364512 -1.034666 11 6 0 18.354581 18.892175 0.147575 12 1 0 18.009597 19.922483 0.019971 13 7 0 17.127596 18.091100 0.460668 14 6 0 17.122281 16.738223 0.421240 15 1 0 18.000834 16.169837 0.126837 16 7 0 15.938374 16.242275 0.772051 17 6 0 15.118873 17.337720 1.022294 18 6 0 13.728779 17.438925 1.309447 19 8 0 12.869857 16.549051 1.389901 20 7 0 13.358817 18.789237 1.501305 21 1 0 12.381677 18.919888 1.740438 22 6 0 14.196169 19.879289 1.350879 23 7 0 13.673875 21.106276 1.586755 24 1 0 14.272471 21.900581 1.410863 25 1 0 12.689834 21.266887 1.730784 26 7 0 15.460409 19.773043 1.002192 27 6 0 15.874826 18.501694 0.844262 28 6 0 20.711649 18.857900 0.422977 29 1 0 21.573164 18.370805 0.893522 30 6 0 19.424340 18.741461 1.239155 31 1 0 19.354151 17.750098 1.699063 32 1 0 19.360654 19.513899 2.008003 33 8 0 20.947946 20.232893 0.234054 34 78 0 15.700895 14.230654 0.995644 35 7 0 17.436453 14.187749 2.091261 36 7 0 13.892272 14.381115 -0.107211 37 7 0 15.778904 12.126234 1.063217 38 1 0 15.111066 11.644887 0.460033 39 1 0 16.718233 11.884876 0.727900 40 1 0 15.669784 11.740495 2.002745 41 1 0 13.326340 13.535696 -0.184600 42 1 0 13.333995 15.097831 0.395884 43 1 0 14.074544 14.714208 -1.055413 44 1 0 17.628016 15.096065 2.516311 45 1 0 17.418231 13.521048 2.864741 46 1 0 18.303686 13.921918 1.263311 47 15 0 22.390926 20.579906 -0.601101 48 8 0 22.081793 20.618898 -2.072809 49 8 0 23.457627 19.688733 -0.031571 50 8 0 22.474645 22.116436 0.015300 51 6 0 23.543993 22.902399 -0.487274 52 1 0 23.479758 23.886834 -0.010355 53 1 0 24.517065 22.452918 -0.246010 54 1 0 23.471195 23.024204 -1.576332 55 8 0 20.720476 13.862372 -1.565868 56 6 0 21.837924 12.996387 -1.801349 57 1 0 22.640258 13.188350 -1.084726 58 1 0 21.527765 11.947212 -1.725503 59 1 0 22.184148 13.197197 -2.818181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1198535 0.0567973 0.0403605 Leave Link 202 at Mon Dec 8 19:25:46 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4614.9881075618 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:25:46 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= 19306 NPrTT= 120500 LenC2= 14864 LenP2D= 49133. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 6.93D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 561 561 561 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:25:47 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:25:47 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.012521 -0.000655 0.008168 Rot= 1.000000 0.000163 0.000191 -0.000029 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30956559310 Leave Link 401 at Mon Dec 8 19:25:48 2025, MaxMem= 4026531840 cpu: 34.4 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45995451459 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45995451459 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 3.15D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.734 Goal= None Shift= 0.000 GapD= 1.734 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.77D-04 MaxDP=9.71D-03 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.00D+00 E= -2465.46515292834 Delta-E= -0.005198413757 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46515292834 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 3.15D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.496D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=1.79D-03 DE=-5.20D-03 OVMax= 2.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 1.00D+00 1.07D+00 E= -2465.46514447498 Delta-E= 0.000008453359 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46515292834 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 5.43D-05 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 Coeff-Com: -0.423D-01 0.648D+00 0.394D+00 Coeff-En: 0.000D+00 0.535D+00 0.465D+00 Coeff: -0.147D-01 0.574D+00 0.440D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=1.56D-03 DE= 8.45D-06 OVMax= 1.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.08D+00 4.00D-01 E= -2465.46521986590 Delta-E= -0.000075390914 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46521986590 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 5.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.145D-01 0.185D+00 0.280D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.125D+00 0.875D+00 Coeff: -0.145D-01 0.185D+00 0.280D+00 0.550D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=4.71D-04 DE=-7.54D-05 OVMax= 5.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 1.08D+00 5.21D-01 6.41D-01 E= -2465.46523031475 Delta-E= -0.000010448854 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46523031475 IErMin= 5 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.335D-01 0.117D+00 0.316D+00 0.537D+00 Coeff: -0.358D-02 0.335D-01 0.117D+00 0.316D+00 0.537D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=9.55D-05 DE=-1.04D-05 OVMax= 1.60D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.08D+00 5.31D-01 7.13D-01 7.26D-01 E= -2465.46523090234 Delta-E= -0.000000587585 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46523090234 IErMin= 6 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 7.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03-0.591D-02 0.293D-01 0.108D+00 0.310D+00 0.559D+00 Coeff: -0.174D-03-0.591D-02 0.293D-01 0.108D+00 0.310D+00 0.559D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=3.78D-05 DE=-5.88D-07 OVMax= 6.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.08D+00 5.38D-01 7.31D-01 7.48D-01 CP: 6.33D-01 E= -2465.46523097855 Delta-E= -0.000000076213 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46523097855 IErMin= 7 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 9.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.764D-02 0.339D-02 0.260D-01 0.116D+00 0.320D+00 Coeff-Com: 0.542D+00 Coeff: 0.318D-03-0.764D-02 0.339D-02 0.260D-01 0.116D+00 0.320D+00 Coeff: 0.542D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.77D-05 DE=-7.62D-08 OVMax= 2.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.08D+00 5.37D-01 7.34D-01 7.69D-01 CP: 7.21D-01 8.10D-01 E= -2465.46523098863 Delta-E= -0.000000010077 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46523098863 IErMin= 8 ErrMin= 9.17D-07 ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.361D-02-0.174D-02 0.112D-02 0.275D-01 0.113D+00 Coeff-Com: 0.309D+00 0.554D+00 Coeff: 0.200D-03-0.361D-02-0.174D-02 0.112D-02 0.275D-01 0.113D+00 Coeff: 0.309D+00 0.554D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=9.20D-06 DE=-1.01D-08 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.08D+00 5.38D-01 7.34D-01 7.77D-01 CP: 7.42D-01 8.92D-01 8.17D-01 E= -2465.46523098982 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46523098982 IErMin= 9 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-04-0.441D-03-0.158D-02-0.447D-02-0.780D-02-0.146D-02 Coeff-Com: 0.658D-01 0.301D+00 0.649D+00 Coeff: 0.462D-04-0.441D-03-0.158D-02-0.447D-02-0.780D-02-0.146D-02 Coeff: 0.658D-01 0.301D+00 0.649D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=5.72D-06 DE=-1.20D-09 OVMax= 6.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.08D+00 5.38D-01 7.35D-01 7.80D-01 CP: 7.51D-01 9.34D-01 9.51D-01 8.45D-01 E= -2465.46523099020 Delta-E= -0.000000000374 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46523099020 IErMin=10 ErrMin= 2.72D-07 ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.485D-03-0.693D-03-0.327D-02-0.112D-01-0.250D-01 Coeff-Com: -0.211D-01 0.853D-01 0.433D+00 0.542D+00 Coeff: -0.108D-04 0.485D-03-0.693D-03-0.327D-02-0.112D-01-0.250D-01 Coeff: -0.211D-01 0.853D-01 0.433D+00 0.542D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.45D-06 DE=-3.74D-10 OVMax= 2.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.50D-09 CP: 1.00D+00 1.08D+00 5.38D-01 7.36D-01 7.80D-01 CP: 7.54D-01 9.57D-01 9.81D-01 9.45D-01 6.38D-01 E= -2465.46523099015 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.46523099020 IErMin=11 ErrMin= 4.68D-08 ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 6.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.307D-03-0.205D-03-0.128D-02-0.513D-02-0.130D-01 Coeff-Com: -0.177D-01 0.161D-01 0.167D+00 0.286D+00 0.568D+00 Coeff: -0.104D-04 0.307D-03-0.205D-03-0.128D-02-0.513D-02-0.130D-01 Coeff: -0.177D-01 0.161D-01 0.167D+00 0.286D+00 0.568D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=5.28D-07 DE= 4.27D-11 OVMax= 8.90D-07 SCF Done: E(RB3LYP) = -2465.46523099 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0386 KE= 2.373859534010D+03 PE=-1.499989334341D+04 EE= 5.545580470843D+03 Leave Link 502 at Mon Dec 8 19:26:17 2025, MaxMem= 4026531840 cpu: 692.9 elap: 28.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:26:17 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= 19306 NPrTT= 120500 LenC2= 14864 LenP2D= 49133. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:26:18 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:26:18 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:26:26 2025, MaxMem= 4026531840 cpu: 205.9 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.29357689D+01-5.58156816D+00 2.45871481D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000136669 -0.000030077 -0.000617361 2 8 0.000171760 0.000018776 -0.000001080 3 8 0.000243883 0.000532807 0.000697930 4 8 0.000130591 -0.000074161 0.000015454 5 6 0.000142154 -0.000058427 -0.000244602 6 1 -0.000045660 -0.000155072 0.000172358 7 1 0.000163690 -0.000053737 0.000085837 8 6 0.000165526 0.000162902 -0.000366382 9 1 0.000333997 0.000072517 0.000270634 10 8 0.000250620 -0.000228061 0.000094826 11 6 -0.000498522 -0.000232622 -0.000045478 12 1 -0.000112590 -0.000028061 0.000021157 13 7 -0.000036159 0.000534242 0.001150704 14 6 -0.000285372 -0.000291789 -0.000614030 15 1 0.000133190 0.000097568 0.000266998 16 7 -0.000388733 -0.000061188 -0.000107121 17 6 -0.000060848 -0.000323639 0.000735988 18 6 0.000883596 0.000981700 0.001893996 19 8 -0.000777923 0.000465355 -0.000208952 20 7 0.000043027 -0.000465275 -0.000218846 21 1 -0.000054694 -0.000038368 -0.000130137 22 6 -0.000071857 0.000160343 -0.000740491 23 7 0.000215517 -0.000091147 0.001039824 24 1 -0.000041583 0.000073609 -0.000209241 25 1 -0.000139137 0.000056551 -0.000462063 26 7 0.000043702 -0.000048243 0.000010889 27 6 -0.000149059 0.000145844 -0.000998579 28 6 -0.000177150 0.000616504 0.000358895 29 1 0.000066195 -0.000069228 -0.000106512 30 6 0.000004607 -0.000059323 -0.000197388 31 1 -0.000070018 -0.000039053 0.000068389 32 1 0.000041374 -0.000033402 -0.000075543 33 8 -0.000160525 -0.000462146 -0.000082035 34 78 -0.000390854 0.000089336 -0.000673097 35 7 0.000525863 0.001405931 0.001212933 36 7 0.000701934 -0.001843253 -0.000378113 37 7 -0.000178310 0.000020363 0.000081592 38 1 0.000197609 -0.000023314 -0.000018311 39 1 0.000042529 0.000193653 -0.000249031 40 1 -0.000049783 -0.000158688 0.000073369 41 1 0.000485157 -0.000050861 0.000113830 42 1 0.000198063 0.000941636 -0.000279523 43 1 -0.000454015 0.000029630 -0.000086789 44 1 -0.000423234 -0.000176573 0.000314634 45 1 0.000241182 -0.000048919 -0.000068762 46 1 -0.000779382 -0.001354585 -0.001577323 47 15 -0.000100163 0.000350660 0.000078800 48 8 0.000069903 -0.000065235 -0.000143087 49 8 -0.000104956 -0.000059488 0.000034251 50 8 0.000328945 -0.000646106 0.000217272 51 6 -0.000231842 0.000245786 -0.000344718 52 1 -0.000014522 0.000005796 0.000002385 53 1 0.000020934 0.000007476 0.000043188 54 1 -0.000005587 -0.000045879 0.000033655 55 8 -0.000269208 -0.000130933 0.000193144 56 6 0.000162593 0.000202894 -0.000027369 57 1 -0.000031248 -0.000005093 0.000004943 58 1 -0.000037599 0.000008886 -0.000007165 59 1 -0.000004277 0.000031179 -0.000008747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893996 RMS 0.000427219 Leave Link 716 at Mon Dec 8 19:26:26 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 0.002736826 RMS 0.000527785 Search for a local minimum. Step number 28 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52779D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -2.15D-04 DEPred=-2.32D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 3.0380D+00 8.5713D-01 Trust test= 9.27D-01 RLast= 2.86D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 ITU= 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00112 0.00364 0.00468 0.00570 Eigenvalues --- 0.00617 0.00651 0.00698 0.00860 0.01018 Eigenvalues --- 0.01113 0.01231 0.01355 0.01596 0.01676 Eigenvalues --- 0.01783 0.01892 0.01942 0.02048 0.02206 Eigenvalues --- 0.02311 0.02386 0.02410 0.02781 0.02792 Eigenvalues --- 0.02881 0.03099 0.03118 0.03187 0.03334 Eigenvalues --- 0.03401 0.03595 0.03748 0.03880 0.03937 Eigenvalues --- 0.04048 0.04258 0.04575 0.04784 0.04823 Eigenvalues --- 0.04973 0.05394 0.05676 0.05830 0.06124 Eigenvalues --- 0.06274 0.06517 0.06835 0.07409 0.07457 Eigenvalues --- 0.08176 0.08633 0.09770 0.09889 0.10211 Eigenvalues --- 0.10307 0.10412 0.11431 0.11485 0.11826 Eigenvalues --- 0.12284 0.13578 0.13819 0.14094 0.14668 Eigenvalues --- 0.15038 0.15162 0.15288 0.15566 0.15596 Eigenvalues --- 0.15762 0.15953 0.15978 0.15987 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16013 0.16041 0.16135 0.16206 0.16368 Eigenvalues --- 0.16696 0.16915 0.17452 0.17592 0.18179 Eigenvalues --- 0.18627 0.19220 0.19980 0.20574 0.21338 Eigenvalues --- 0.21869 0.23346 0.23552 0.24011 0.24456 Eigenvalues --- 0.24858 0.24938 0.24951 0.24979 0.25000 Eigenvalues --- 0.25052 0.25145 0.25387 0.25611 0.26651 Eigenvalues --- 0.27888 0.28586 0.29038 0.31322 0.33173 Eigenvalues --- 0.33386 0.33529 0.34167 0.34182 0.34204 Eigenvalues --- 0.34283 0.34302 0.34314 0.34363 0.34405 Eigenvalues --- 0.34592 0.34594 0.34725 0.34847 0.35036 Eigenvalues --- 0.35660 0.35813 0.36224 0.36409 0.37554 Eigenvalues --- 0.38200 0.40049 0.41122 0.42542 0.42832 Eigenvalues --- 0.43130 0.43247 0.43312 0.43475 0.43560 Eigenvalues --- 0.43655 0.43701 0.43813 0.43988 0.44297 Eigenvalues --- 0.44489 0.46069 0.46814 0.49449 0.49714 Eigenvalues --- 0.50749 0.52841 0.53246 0.55002 0.59056 Eigenvalues --- 0.61544 0.62878 0.63239 0.65716 0.66330 Eigenvalues --- 0.69137 0.71488 0.93468 1.80766 2.22563 Eigenvalues --- 16.47341 RFO step: Lambda=-4.30102846D-04 EMin= 5.21407950D-04 Quartic linear search produced a step of 0.01364. Iteration 1 RMS(Cart)= 0.04915467 RMS(Int)= 0.00053123 Iteration 2 RMS(Cart)= 0.00109168 RMS(Int)= 0.00004064 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004064 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80883 0.00012 -0.00001 -0.00061 -0.00062 2.80821 R2 2.95389 -0.00033 0.00002 0.00162 0.00164 2.95554 R3 3.11278 -0.00049 0.00001 0.00000 0.00001 3.11279 R4 3.07255 -0.00021 -0.00000 -0.00068 -0.00068 3.07186 R5 2.73884 -0.00044 0.00001 0.00078 0.00079 2.73963 R6 2.06746 -0.00011 -0.00000 -0.00040 -0.00040 2.06706 R7 2.06977 0.00018 -0.00000 0.00043 0.00043 2.07020 R8 2.87653 -0.00012 0.00002 0.00008 0.00010 2.87663 R9 2.07119 -0.00002 -0.00000 -0.00016 -0.00016 2.07103 R10 2.76532 0.00052 -0.00001 0.00062 0.00061 2.76592 R11 2.92993 -0.00060 0.00001 0.00012 0.00013 2.93005 R12 2.63886 0.00033 -0.00001 -0.00048 -0.00049 2.63837 R13 2.06735 0.00001 0.00000 0.00003 0.00003 2.06738 R14 2.83159 0.00032 -0.00000 -0.00086 -0.00086 2.83073 R15 2.90222 0.00027 -0.00002 -0.00118 -0.00120 2.90103 R16 2.55767 0.00017 0.00000 -0.00006 -0.00006 2.55761 R17 2.59462 -0.00061 -0.00001 -0.00073 -0.00074 2.59388 R18 2.05415 -0.00002 -0.00000 0.00019 0.00019 2.05434 R19 2.51459 0.00062 -0.00001 -0.00129 -0.00131 2.51328 R20 2.62815 0.00141 0.00001 0.00059 0.00060 2.62875 R21 3.85106 0.00078 0.00006 -0.00232 -0.00226 3.84880 R22 2.68917 0.00064 -0.00001 -0.00090 -0.00089 2.68828 R23 2.64426 0.00040 0.00000 0.00081 0.00083 2.64510 R24 2.34211 0.00019 0.00001 0.00071 0.00072 2.34283 R25 2.67049 -0.00046 -0.00000 -0.00091 -0.00090 2.66959 R26 1.91698 0.00002 -0.00000 -0.00012 -0.00012 1.91686 R27 2.61302 -0.00027 0.00000 0.00046 0.00045 2.61347 R28 2.55911 0.00009 0.00001 0.00105 0.00106 2.56017 R29 2.48639 -0.00042 -0.00001 -0.00073 -0.00077 2.48562 R30 1.90870 0.00007 0.00000 0.00021 0.00021 1.90891 R31 1.90373 0.00008 0.00000 0.00026 0.00026 1.90399 R32 2.54448 0.00001 0.00001 0.00062 0.00062 2.54510 R33 2.07085 0.00004 0.00000 0.00028 0.00028 2.07113 R34 2.88879 0.00028 0.00000 -0.00085 -0.00085 2.88794 R35 2.66051 -0.00067 0.00001 -0.00075 -0.00074 2.65977 R36 2.06944 0.00007 0.00000 0.00073 0.00073 2.07017 R37 2.06304 -0.00008 0.00000 -0.00027 -0.00027 2.06277 R38 3.21814 -0.00003 0.00001 0.00214 0.00215 3.22028 R39 3.87941 -0.00043 0.00001 0.00008 0.00009 3.87950 R40 4.01319 -0.00053 0.00001 0.00013 0.00014 4.01332 R41 3.98156 -0.00003 0.00001 0.00067 0.00069 3.98224 R42 1.92937 -0.00011 -0.00000 -0.00059 -0.00060 1.92878 R43 1.93001 -0.00002 0.00000 0.00021 0.00021 1.93023 R44 2.32080 0.00081 0.00005 0.01023 0.01028 2.33108 R45 1.92808 -0.00024 0.00000 -0.00022 -0.00021 1.92786 R46 1.96246 0.00041 0.00003 0.00267 0.00270 1.96516 R47 1.93017 0.00001 -0.00001 -0.00058 -0.00058 1.92959 R48 1.92857 -0.00011 -0.00000 -0.00030 -0.00030 1.92827 R49 1.93919 0.00007 0.00001 0.00065 0.00066 1.93984 R50 1.93031 0.00013 -0.00000 0.00005 0.00005 1.93036 R51 2.84277 0.00012 0.00000 0.00015 0.00015 2.84292 R52 2.83862 -0.00003 -0.00000 -0.00025 -0.00026 2.83836 R53 3.13255 -0.00042 -0.00001 -0.00020 -0.00021 3.13234 R54 2.68170 0.00004 0.00001 0.00042 0.00043 2.68213 R55 2.07069 0.00001 -0.00000 0.00007 0.00007 2.07076 R56 2.07621 0.00003 0.00000 0.00018 0.00018 2.07639 R57 2.07542 -0.00004 -0.00000 -0.00024 -0.00024 2.07518 R58 2.70836 -0.00007 -0.00000 -0.00035 -0.00035 2.70801 R59 2.06503 -0.00002 -0.00000 -0.00015 -0.00015 2.06488 R60 2.07243 0.00000 -0.00000 -0.00005 -0.00005 2.07239 R61 2.06503 0.00001 -0.00000 0.00002 0.00002 2.06505 A1 2.06609 -0.00027 0.00000 0.00169 0.00169 2.06778 A2 1.98816 -0.00010 0.00000 0.00103 0.00103 1.98919 A3 1.98603 0.00019 0.00000 0.00007 0.00007 1.98610 A4 1.78289 -0.00046 -0.00004 -0.00128 -0.00132 1.78157 A5 1.84330 0.00081 -0.00001 -0.00217 -0.00217 1.84113 A6 1.76186 -0.00017 0.00004 0.00023 0.00026 1.76212 A7 2.11569 -0.00048 0.00003 -0.00442 -0.00439 2.11129 A8 1.88225 0.00074 0.00004 0.00032 0.00035 1.88260 A9 1.92664 -0.00044 0.00001 0.00232 0.00234 1.92898 A10 1.95257 -0.00077 -0.00004 -0.00358 -0.00363 1.94894 A11 1.89787 -0.00008 -0.00000 0.00016 0.00016 1.89802 A12 1.91713 0.00052 0.00002 0.00029 0.00030 1.91743 A13 1.88688 0.00005 -0.00002 0.00057 0.00056 1.88743 A14 1.87768 0.00029 0.00001 -0.00129 -0.00129 1.87639 A15 1.92768 0.00141 -0.00001 -0.00036 -0.00037 1.92730 A16 2.05885 -0.00162 0.00001 0.00216 0.00216 2.06102 A17 1.86847 -0.00046 -0.00003 0.00079 0.00077 1.86923 A18 1.88775 0.00057 0.00001 -0.00334 -0.00333 1.88442 A19 1.83511 -0.00014 0.00003 0.00197 0.00198 1.83709 A20 1.92820 0.00027 -0.00001 -0.00067 -0.00070 1.92750 A21 1.95552 0.00061 -0.00001 0.00022 0.00021 1.95573 A22 1.85643 -0.00022 -0.00001 0.00272 0.00271 1.85914 A23 1.87928 -0.00058 0.00002 -0.00004 -0.00002 1.87926 A24 1.84382 -0.00106 0.00002 -0.00007 -0.00005 1.84377 A25 1.97684 -0.00054 0.00001 0.00277 0.00278 1.97962 A26 1.94916 0.00188 -0.00003 -0.00572 -0.00575 1.94341 A27 2.13118 0.00158 -0.00001 -0.00379 -0.00390 2.12729 A28 2.27267 -0.00161 0.00001 0.00337 0.00328 2.27595 A29 1.87913 0.00004 -0.00000 0.00088 0.00082 1.87995 A30 2.12631 -0.00023 0.00000 -0.00112 -0.00113 2.12517 A31 1.94804 0.00022 0.00000 -0.00044 -0.00043 1.94761 A32 2.20882 0.00001 -0.00000 0.00160 0.00158 2.21040 A33 1.85264 -0.00037 -0.00000 0.00060 0.00062 1.85326 A34 2.09498 -0.00126 -0.00006 -0.00684 -0.00691 2.08807 A35 2.33104 0.00165 0.00007 0.00627 0.00633 2.33737 A36 2.30222 0.00152 0.00001 -0.00017 -0.00030 2.30192 A37 1.89017 -0.00043 -0.00000 -0.00041 -0.00048 1.88969 A38 2.08777 -0.00112 -0.00001 -0.00111 -0.00114 2.08662 A39 2.26400 0.00070 0.00001 -0.00136 -0.00148 2.26253 A40 1.92953 0.00053 0.00000 0.00085 0.00084 1.93036 A41 2.08957 -0.00123 -0.00000 0.00021 0.00008 2.08965 A42 1.99023 -0.00017 0.00001 0.00003 0.00002 1.99026 A43 2.18947 0.00025 -0.00001 0.00019 0.00021 2.18968 A44 2.10299 -0.00008 -0.00000 -0.00028 -0.00030 2.10269 A45 2.05076 0.00010 -0.00001 -0.00034 -0.00035 2.05042 A46 2.14962 -0.00028 -0.00000 -0.00021 -0.00022 2.14940 A47 2.08277 0.00018 0.00001 0.00053 0.00054 2.08331 A48 2.04162 -0.00000 -0.00003 -0.00266 -0.00296 2.03866 A49 2.14848 -0.00007 -0.00003 -0.00339 -0.00368 2.14480 A50 2.06965 -0.00003 -0.00002 -0.00255 -0.00285 2.06680 A51 1.98565 0.00019 -0.00000 -0.00017 -0.00019 1.98547 A52 1.85430 0.00056 0.00000 -0.00044 -0.00042 1.85388 A53 2.20925 -0.00102 0.00000 0.00009 0.00006 2.20931 A54 2.21958 0.00046 -0.00000 0.00035 0.00036 2.21994 A55 1.95255 -0.00023 0.00001 -0.00089 -0.00088 1.95167 A56 1.79017 0.00002 0.00000 0.00052 0.00051 1.79069 A57 1.93212 -0.00015 0.00004 -0.00071 -0.00067 1.93145 A58 1.98113 0.00018 -0.00004 -0.00015 -0.00019 1.98095 A59 1.93883 0.00009 -0.00002 -0.00016 -0.00018 1.93864 A60 1.86228 0.00009 0.00001 0.00152 0.00153 1.86381 A61 1.77176 0.00016 0.00002 0.00182 0.00182 1.77358 A62 1.92058 0.00021 -0.00002 -0.00203 -0.00204 1.91854 A63 1.97196 -0.00030 0.00001 0.00034 0.00036 1.97232 A64 1.92533 0.00019 -0.00002 0.00113 0.00112 1.92645 A65 1.95114 -0.00026 0.00001 -0.00068 -0.00066 1.95048 A66 1.91879 0.00002 -0.00001 -0.00044 -0.00045 1.91834 A67 1.99000 -0.00054 0.00001 -0.00197 -0.00195 1.98805 A68 1.55146 -0.00028 0.00001 -0.00224 -0.00223 1.54923 A69 1.54312 0.00139 0.00009 0.00803 0.00811 1.55124 A70 1.50145 -0.00029 -0.00005 -0.00199 -0.00203 1.49942 A71 1.69003 -0.00095 -0.00005 -0.00339 -0.00342 1.68661 A72 1.94144 0.00013 -0.00000 0.00088 0.00089 1.94233 A73 1.98531 0.00067 -0.00001 0.00222 0.00218 1.98749 A74 1.81494 -0.00274 -0.00001 -0.01379 -0.01382 1.80112 A75 1.84295 -0.00032 0.00001 0.00059 0.00059 1.84354 A76 1.91850 0.00147 0.00012 0.01577 0.01593 1.93443 A77 1.96261 0.00091 -0.00010 -0.00479 -0.00495 1.95766 A78 2.04100 -0.00057 -0.00019 -0.01750 -0.01768 2.02332 A79 1.82880 -0.00014 0.00001 -0.00217 -0.00232 1.82647 A80 1.93181 0.00073 0.00016 0.01808 0.01831 1.95011 A81 1.88643 0.00039 -0.00010 -0.00453 -0.00484 1.88159 A82 1.87422 0.00006 0.00002 0.00181 0.00198 1.87620 A83 1.89715 -0.00049 0.00011 0.00500 0.00500 1.90215 A84 2.01297 0.00007 0.00012 0.00754 0.00765 2.02062 A85 1.83209 -0.00034 -0.00010 -0.00985 -0.00994 1.82215 A86 1.98528 0.00021 -0.00004 0.00103 0.00096 1.98624 A87 1.87019 0.00002 0.00011 0.00585 0.00598 1.87618 A88 1.87088 -0.00013 -0.00002 -0.00097 -0.00102 1.86986 A89 1.88548 0.00018 -0.00007 -0.00412 -0.00420 1.88128 A90 1.88697 -0.00007 0.00001 -0.00040 -0.00040 1.88658 A91 1.87013 0.00001 -0.00001 -0.00094 -0.00095 1.86918 A92 1.62013 -0.00002 -0.00001 -0.00049 -0.00049 1.61964 A93 2.13203 -0.00006 0.00002 0.00114 0.00116 2.13319 A94 1.92851 0.00004 -0.00002 -0.00098 -0.00100 1.92751 A95 1.95311 0.00011 0.00000 0.00112 0.00112 1.95423 A96 2.00396 0.00019 -0.00001 -0.00021 -0.00022 2.00374 A97 1.87472 -0.00001 0.00000 0.00019 0.00020 1.87491 A98 1.94232 0.00000 0.00000 0.00044 0.00045 1.94277 A99 1.94192 -0.00004 0.00000 0.00024 0.00024 1.94216 A100 1.90063 -0.00000 -0.00001 -0.00086 -0.00087 1.89976 A101 1.90505 0.00003 0.00000 0.00018 0.00019 1.90524 A102 1.89846 0.00002 -0.00000 -0.00022 -0.00022 1.89824 A103 2.08517 0.00013 0.00001 0.00078 0.00079 2.08596 A104 1.93753 -0.00001 0.00001 0.00047 0.00048 1.93801 A105 1.92430 -0.00005 -0.00001 -0.00135 -0.00137 1.92293 A106 1.86385 -0.00003 0.00001 0.00039 0.00040 1.86426 A107 1.90747 0.00003 -0.00001 -0.00011 -0.00012 1.90735 A108 1.92337 0.00002 0.00000 0.00057 0.00057 1.92394 A109 1.90685 0.00003 -0.00000 0.00003 0.00003 1.90688 A110 3.23315 0.00044 0.00004 0.00465 0.00470 3.23785 A111 3.19148 -0.00124 -0.00010 -0.00537 -0.00544 3.18604 A112 2.99473 0.00005 0.00003 -0.01086 -0.01082 2.98391 A113 3.12563 0.00079 -0.00003 -0.00156 -0.00163 3.12400 D1 1.45290 -0.00067 -0.00038 -0.02630 -0.02668 1.42622 D2 -2.58138 -0.00142 -0.00040 -0.02447 -0.02487 -2.60625 D3 -0.68267 -0.00074 -0.00041 -0.02706 -0.02746 -0.71014 D4 0.31046 0.00003 -0.00015 -0.01438 -0.01453 0.29593 D5 -1.98453 -0.00042 -0.00015 -0.01487 -0.01502 -1.99955 D6 2.44752 -0.00010 -0.00012 -0.01296 -0.01308 2.43444 D7 1.22268 -0.00020 -0.00009 -0.03287 -0.03296 1.18972 D8 -0.84844 -0.00030 -0.00012 -0.03458 -0.03470 -0.88314 D9 -2.95042 0.00045 -0.00008 -0.03451 -0.03458 -2.98501 D10 -2.95978 -0.00129 0.00001 -0.00121 -0.00120 -2.96098 D11 -0.92612 -0.00092 -0.00003 -0.00120 -0.00123 -0.92735 D12 1.18406 -0.00113 -0.00001 0.00280 0.00279 1.18685 D13 -0.87007 -0.00051 0.00004 -0.00293 -0.00290 -0.87296 D14 1.16359 -0.00014 -0.00001 -0.00292 -0.00292 1.16067 D15 -3.00941 -0.00036 0.00002 0.00108 0.00109 -3.00832 D16 1.19839 -0.00029 0.00003 -0.00223 -0.00220 1.19619 D17 -3.05114 0.00009 -0.00001 -0.00222 -0.00223 -3.05336 D18 -0.94095 -0.00013 0.00002 0.00177 0.00178 -0.93916 D19 2.09178 -0.00125 0.00008 0.01472 0.01480 2.10659 D20 -2.15203 -0.00042 0.00006 0.01345 0.01351 -2.13852 D21 -0.14694 -0.00005 0.00006 0.01092 0.01098 -0.13596 D22 0.45003 -0.00034 -0.00013 -0.01301 -0.01314 0.43689 D23 -1.67928 -0.00044 -0.00009 -0.01269 -0.01278 -1.69206 D24 2.62267 -0.00050 -0.00012 -0.01440 -0.01452 2.60815 D25 -1.68419 -0.00003 -0.00015 -0.01004 -0.01019 -1.69439 D26 2.46968 -0.00013 -0.00011 -0.00972 -0.00983 2.45984 D27 0.48844 -0.00019 -0.00014 -0.01143 -0.01157 0.47687 D28 2.60733 0.00032 -0.00012 -0.01041 -0.01054 2.59679 D29 0.47802 0.00021 -0.00009 -0.01009 -0.01018 0.46784 D30 -1.50322 0.00016 -0.00011 -0.01181 -0.01192 -1.51514 D31 1.93484 -0.00083 0.00000 -0.00377 -0.00377 1.93107 D32 -2.34179 -0.00191 0.00001 -0.00216 -0.00214 -2.34393 D33 -0.25010 -0.00013 -0.00002 -0.00743 -0.00744 -0.25754 D34 0.82638 -0.00102 0.00024 -0.01254 -0.01230 0.81408 D35 -2.33984 -0.00048 0.00039 0.01447 0.01486 -2.32499 D36 2.90746 -0.00094 0.00023 -0.01099 -0.01076 2.89670 D37 -0.25876 -0.00041 0.00039 0.01601 0.01639 -0.24237 D38 -1.21933 -0.00119 0.00024 -0.01106 -0.01081 -1.23014 D39 1.89763 -0.00065 0.00039 0.01595 0.01634 1.91398 D40 0.54278 0.00023 -0.00003 0.00113 0.00110 0.54388 D41 -1.49638 -0.00016 -0.00002 -0.00025 -0.00026 -1.49665 D42 2.63480 -0.00013 -0.00000 0.00160 0.00159 2.63639 D43 -1.62937 0.00024 -0.00004 -0.00101 -0.00106 -1.63043 D44 2.61465 -0.00015 -0.00003 -0.00240 -0.00242 2.61223 D45 0.46265 -0.00011 -0.00001 -0.00055 -0.00057 0.46209 D46 2.57465 0.00065 -0.00005 0.00123 0.00119 2.57583 D47 0.53549 0.00026 -0.00003 -0.00015 -0.00018 0.53531 D48 -1.61651 0.00029 -0.00002 0.00169 0.00168 -1.61483 D49 -0.03727 0.00014 0.00008 0.01994 0.01996 -0.01731 D50 3.11016 0.00053 0.00019 0.01268 0.01281 3.12297 D51 3.12406 -0.00025 -0.00005 -0.00175 -0.00179 3.12227 D52 -0.01169 0.00013 0.00007 -0.00902 -0.00894 -0.02064 D53 -3.12730 -0.00013 -0.00025 -0.01129 -0.01160 -3.13890 D54 0.02489 -0.00043 -0.00018 -0.01072 -0.01096 0.01393 D55 -0.00760 0.00037 -0.00012 0.01266 0.01254 0.00495 D56 -3.13860 0.00007 -0.00005 0.01323 0.01319 -3.12541 D57 0.02593 -0.00059 0.00001 0.00137 0.00137 0.02730 D58 -3.02698 -0.00082 -0.00008 0.00064 0.00056 -3.02642 D59 -3.10949 -0.00018 0.00013 -0.00631 -0.00620 -3.11569 D60 0.12079 -0.00041 0.00004 -0.00704 -0.00701 0.11378 D61 3.02527 0.00043 -0.00015 -0.01731 -0.01746 3.00781 D62 -0.03001 0.00082 -0.00008 0.00669 0.00661 -0.02340 D63 -0.22233 0.00046 -0.00005 -0.01749 -0.01755 -0.23988 D64 3.00557 0.00085 0.00002 0.00651 0.00652 3.01209 D65 0.81445 -0.00034 -0.00015 -0.00053 -0.00067 0.81378 D66 -2.35020 0.00062 -0.00016 -0.00179 -0.00193 -2.35213 D67 -2.20947 -0.00045 -0.00027 -0.00082 -0.00106 -2.21053 D68 0.90907 0.00052 -0.00028 -0.00209 -0.00232 0.90675 D69 -2.10323 -0.00000 -0.00075 -0.03031 -0.03105 -2.13428 D70 -0.09095 -0.00015 -0.00061 -0.02855 -0.02917 -0.12012 D71 1.93561 -0.00020 -0.00081 -0.04263 -0.04347 1.89213 D72 1.13700 0.00025 -0.00086 -0.03364 -0.03450 1.10250 D73 -3.13390 0.00010 -0.00071 -0.03188 -0.03262 3.11666 D74 -1.10734 0.00004 -0.00092 -0.04596 -0.04693 -1.15427 D75 -0.02311 0.00011 0.00024 -0.00040 -0.00015 -0.02326 D76 3.13273 0.00077 -0.00010 0.02500 0.02490 -3.12556 D77 3.02420 -0.00026 0.00016 -0.02658 -0.02641 2.99779 D78 -0.10315 0.00040 -0.00018 -0.00118 -0.00136 -0.10451 D79 0.02323 -0.00073 0.00012 -0.01201 -0.01189 0.01134 D80 -3.12904 -0.00044 0.00005 -0.01259 -0.01254 -3.14158 D81 -3.04450 -0.00055 0.00018 0.00848 0.00865 -3.03585 D82 0.08642 -0.00026 0.00011 0.00790 0.00800 0.09442 D83 -3.10774 -0.00030 0.00018 -0.00543 -0.00525 -3.11299 D84 0.06757 -0.00022 0.00016 -0.00311 -0.00296 0.06462 D85 0.04647 0.00027 -0.00012 0.01709 0.01698 0.06345 D86 -3.06140 0.00035 -0.00015 0.01940 0.01927 -3.04213 D87 -3.13235 0.00007 -0.00001 0.00544 0.00543 -3.12692 D88 0.00144 -0.00005 -0.00003 0.00172 0.00169 0.00313 D89 0.04499 0.00015 -0.00004 0.00789 0.00785 0.05284 D90 -3.10441 0.00004 -0.00006 0.00417 0.00411 -3.10030 D91 -3.06732 0.00012 0.00008 0.00989 0.00994 -3.05738 D92 -0.16032 -0.00043 -0.00029 -0.03281 -0.03306 -0.19338 D93 0.08176 0.00023 0.00010 0.01347 0.01354 0.09530 D94 2.98877 -0.00032 -0.00027 -0.02923 -0.02947 2.95930 D95 -0.03297 0.00022 -0.00006 0.00428 0.00421 -0.02876 D96 3.10068 0.00010 -0.00009 0.00049 0.00040 3.10108 D97 3.11772 0.00025 -0.00006 -0.00992 -0.00998 3.10774 D98 -0.01111 -0.00011 0.00002 -0.00923 -0.00920 -0.02031 D99 -0.60198 -0.00048 0.00008 0.00561 0.00569 -0.59629 D100 1.43372 -0.00008 0.00006 0.00469 0.00476 1.43847 D101 -2.70869 -0.00010 0.00005 0.00446 0.00452 -2.70418 D102 -2.71174 -0.00030 0.00009 0.00643 0.00652 -2.70522 D103 -0.67604 0.00010 0.00007 0.00552 0.00559 -0.67046 D104 1.46474 0.00008 0.00006 0.00528 0.00534 1.47008 D105 1.43004 -0.00060 0.00013 0.00566 0.00578 1.43582 D106 -2.81745 -0.00019 0.00011 0.00474 0.00485 -2.81260 D107 -0.67668 -0.00021 0.00010 0.00451 0.00461 -0.67207 D108 -1.25326 0.00031 -0.00017 0.01523 0.01505 -1.23821 D109 0.92717 -0.00003 -0.00014 0.01344 0.01329 0.94046 D110 3.09485 0.00031 -0.00020 0.01416 0.01397 3.10883 D111 1.56566 -0.00010 -0.00001 -0.00398 -0.00398 1.56168 D112 -0.76250 0.00003 -0.00002 -0.00445 -0.00447 -0.76697 D113 -2.75152 -0.00009 -0.00003 -0.00529 -0.00531 -2.75683 D114 0.42927 -0.00022 0.00043 -0.00689 -0.00645 0.42282 D115 2.50765 -0.00009 0.00043 -0.00396 -0.00354 2.50411 D116 -1.63483 -0.00045 0.00029 -0.01800 -0.01772 -1.65255 D117 -2.86059 -0.00012 0.00046 -0.01800 -0.01754 -2.87812 D118 -0.78221 0.00001 0.00046 -0.01507 -0.01462 -0.79683 D119 1.35850 -0.00034 0.00032 -0.02911 -0.02880 1.32969 D120 -2.60585 -0.00027 0.00087 0.05469 0.05544 -2.55041 D121 -0.52212 0.00003 0.00063 0.03552 0.03617 -0.48595 D122 1.50719 0.00002 0.00086 0.05020 0.05113 1.55832 D123 -0.53833 0.00025 0.00089 0.05739 0.05815 -0.48018 D124 1.54540 0.00055 0.00064 0.03822 0.03888 1.58427 D125 -2.70848 0.00054 0.00087 0.05290 0.05384 -2.65464 D126 1.61889 -0.00063 0.00072 0.04168 0.04231 1.66120 D127 -2.58056 -0.00033 0.00047 0.02251 0.02304 -2.55753 D128 -0.55126 -0.00034 0.00070 0.03719 0.03800 -0.51325 D129 -3.04261 0.00034 0.00044 0.06043 0.06089 -2.98172 D130 -0.95485 0.00040 0.00021 0.04272 0.04293 -0.91192 D131 1.08725 0.00010 0.00042 0.05622 0.05661 1.14386 D132 0.24584 0.00030 0.00041 0.07129 0.07171 0.31756 D133 2.33360 0.00035 0.00018 0.05358 0.05375 2.38736 D134 -1.90748 0.00005 0.00039 0.06708 0.06743 -1.84005 D135 -2.97029 0.00045 -0.00060 -0.03429 -0.03489 -3.00518 D136 -0.91654 0.00029 -0.00047 -0.02955 -0.03004 -0.94658 D137 1.14092 0.00040 -0.00064 -0.04030 -0.04093 1.09999 D138 0.18727 -0.00034 -0.00057 -0.03273 -0.03326 0.15400 D139 2.24101 -0.00051 -0.00044 -0.02800 -0.02841 2.21260 D140 -1.98471 -0.00039 -0.00061 -0.03875 -0.03930 -2.02401 D141 -3.07193 0.00035 0.00022 0.02183 0.02205 -3.04988 D142 -1.14270 0.00026 0.00022 0.02100 0.02123 -1.12148 D143 1.29559 0.00033 0.00023 0.02285 0.02309 1.31868 D144 3.13317 -0.00005 -0.00010 -0.01972 -0.01981 3.11336 D145 -1.07114 -0.00006 -0.00010 -0.02039 -0.02049 -1.09163 D146 1.04914 -0.00005 -0.00010 -0.02020 -0.02030 1.02885 D147 -0.63138 0.00004 0.00006 0.01259 0.01265 -0.61873 D148 1.48504 0.00003 0.00005 0.01186 0.01190 1.49694 D149 -2.72842 0.00003 0.00004 0.01139 0.01143 -2.71698 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.253975 0.001800 NO RMS Displacement 0.049166 0.001200 NO Predicted change in Energy=-2.314529D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:26:26 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.321161 14.252059 -0.048259 2 8 0 21.444540 13.973681 0.883861 3 8 0 18.924685 13.617079 0.256314 4 8 0 19.949429 15.850524 -0.189845 5 6 0 20.709042 16.718086 -1.068536 6 1 0 20.503591 16.414814 -2.099219 7 1 0 21.782690 16.612887 -0.877906 8 6 0 20.334441 18.180828 -0.875415 9 1 0 20.800496 18.750526 -1.687406 10 8 0 18.887002 18.358305 -1.000825 11 6 0 18.358179 18.896202 0.174035 12 1 0 18.012545 19.924915 0.035654 13 7 0 17.131801 18.097697 0.493822 14 6 0 17.129274 16.744834 0.454778 15 1 0 18.013874 16.178777 0.173940 16 7 0 15.943837 16.247625 0.795881 17 6 0 15.119417 17.341744 1.037383 18 6 0 13.723709 17.441106 1.293993 19 8 0 12.863883 16.549498 1.346688 20 7 0 13.343237 18.791754 1.457288 21 1 0 12.359756 18.921172 1.669275 22 6 0 14.178823 19.883999 1.310816 23 7 0 13.646174 21.111493 1.522920 24 1 0 14.243844 21.905168 1.340499 25 1 0 12.655577 21.269031 1.618070 26 7 0 15.450601 19.779071 0.991944 27 6 0 15.872676 18.507404 0.855536 28 6 0 20.714257 18.860804 0.465286 29 1 0 21.570027 18.370127 0.942885 30 6 0 19.421055 18.752043 1.272315 31 1 0 19.344385 17.763715 1.738595 32 1 0 19.353927 19.529462 2.035626 33 8 0 20.959839 20.233435 0.273962 34 78 0 15.721297 14.235116 1.015929 35 7 0 17.449647 14.209895 2.123515 36 7 0 13.915866 14.355218 -0.095985 37 7 0 15.836087 12.131564 1.067449 38 1 0 15.162855 11.636025 0.482290 39 1 0 16.773557 11.918143 0.707800 40 1 0 15.765252 11.737705 2.007299 41 1 0 13.347927 13.508009 -0.117296 42 1 0 13.363084 15.096780 0.379354 43 1 0 14.085362 14.635627 -1.063080 44 1 0 17.633079 15.121259 2.544852 45 1 0 17.433597 13.546129 2.899712 46 1 0 18.314457 13.930002 1.289600 47 15 0 22.401566 20.565760 -0.571581 48 8 0 22.083821 20.599624 -2.041662 49 8 0 23.463950 19.669532 -0.002271 50 8 0 22.498302 22.105189 0.035311 51 6 0 23.553238 22.890483 -0.498442 52 1 0 23.487363 23.883611 -0.040047 53 1 0 24.534064 22.454992 -0.262552 54 1 0 23.463874 22.989930 -1.588410 55 8 0 20.643016 13.871319 -1.595481 56 6 0 21.743183 13.003213 -1.894761 57 1 0 22.575111 13.172823 -1.206944 58 1 0 21.426816 11.955236 -1.829028 59 1 0 22.049750 13.223469 -2.920269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1196937 0.0569863 0.0404707 Leave Link 202 at Mon Dec 8 19:26:26 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4616.9741189336 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:26:26 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 14872 LenP2D= 49154. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.00D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 561 561 562 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:26:27 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:26:27 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002307 0.012518 -0.005139 Rot= 1.000000 -0.000042 0.000267 0.000194 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30757750087 Leave Link 401 at Mon Dec 8 19:26:28 2025, MaxMem= 4026531840 cpu: 34.3 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45771141693 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45771141693 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-03 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.740 Goal= None Shift= 0.000 GapD= 1.740 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.06D-04 MaxDP=1.29D-02 OVMax= 1.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 1.00D+00 E= -2465.46533306498 Delta-E= -0.007621648050 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46533306498 IErMin= 2 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.411D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.410D-01 0.104D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=3.56D-03 DE=-7.62D-03 OVMax= 3.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.22D-05 CP: 1.00D+00 1.06D+00 E= -2465.46524437092 Delta-E= 0.000088694061 Rises=F Damp=F DIIS: error= 5.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46533306498 IErMin= 2 ErrMin= 2.66D-04 ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.448D-01 0.676D+00 0.369D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.131D-01 0.652D+00 0.361D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.71D-03 DE= 8.87D-05 OVMax= 3.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.08D+00 4.18D-01 E= -2465.46546092762 Delta-E= -0.000216556708 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46546092762 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.134D-01 0.159D+00 0.156D+00 0.699D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.134D-01 0.158D+00 0.156D+00 0.699D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=3.59D-04 DE=-2.17D-04 OVMax= 5.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 1.08D+00 4.80D-01 8.34D-01 E= -2465.46546457260 Delta-E= -0.000003644981 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46546457260 IErMin= 5 ErrMin= 5.67D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 5.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.359D-01 0.602D-01 0.409D+00 0.499D+00 Coeff: -0.406D-02 0.359D-01 0.602D-01 0.409D+00 0.499D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.71D-04 DE=-3.64D-06 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.08D+00 4.80D-01 8.98D-01 6.81D-01 E= -2465.46546539003 Delta-E= -0.000000817426 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46546539003 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-04-0.728D-02 0.699D-02 0.110D+00 0.286D+00 0.604D+00 Coeff: -0.569D-04-0.728D-02 0.699D-02 0.110D+00 0.286D+00 0.604D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.82D-07 MaxDP=5.34D-05 DE=-8.17D-07 OVMax= 6.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 1.08D+00 4.84D-01 9.21D-01 7.30D-01 CP: 6.98D-01 E= -2465.46546549032 Delta-E= -0.000000100289 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46546549032 IErMin= 7 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.754D-02-0.165D-02 0.227D-01 0.113D+00 0.330D+00 Coeff-Com: 0.543D+00 Coeff: 0.336D-03-0.754D-02-0.165D-02 0.227D-01 0.113D+00 0.330D+00 Coeff: 0.543D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=2.05D-05 DE=-1.00D-07 OVMax= 2.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.08D+00 4.85D-01 9.23D-01 7.53D-01 CP: 7.64D-01 7.97D-01 E= -2465.46546550181 Delta-E= -0.000000011493 Rises=F Damp=F DIIS: error= 9.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46546550181 IErMin= 8 ErrMin= 9.31D-07 ErrMax= 9.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.310D-02-0.168D-02-0.124D-02 0.256D-01 0.101D+00 Coeff-Com: 0.285D+00 0.595D+00 Coeff: 0.181D-03-0.310D-02-0.168D-02-0.124D-02 0.256D-01 0.101D+00 Coeff: 0.285D+00 0.595D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.11D-05 DE=-1.15D-08 OVMax= 1.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.12D-08 CP: 1.00D+00 1.08D+00 4.85D-01 9.24D-01 7.61D-01 CP: 7.84D-01 8.93D-01 8.25D-01 E= -2465.46546550322 Delta-E= -0.000000001407 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46546550322 IErMin= 9 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-04-0.415D-03-0.755D-03-0.572D-02-0.732D-02-0.330D-02 Coeff-Com: 0.754D-01 0.385D+00 0.557D+00 Coeff: 0.480D-04-0.415D-03-0.755D-03-0.572D-02-0.732D-02-0.330D-02 Coeff: 0.754D-01 0.385D+00 0.557D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=5.95D-06 DE=-1.41D-09 OVMax= 7.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 1.08D+00 4.85D-01 9.25D-01 7.64D-01 CP: 7.93D-01 9.22D-01 9.60D-01 7.29D-01 E= -2465.46546550376 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46546550376 IErMin=10 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-05 0.415D-03-0.109D-03-0.326D-02-0.999D-02-0.233D-01 Coeff-Com: -0.135D-01 0.115D+00 0.348D+00 0.587D+00 Coeff: -0.813D-05 0.415D-03-0.109D-03-0.326D-02-0.999D-02-0.233D-01 Coeff: -0.135D-01 0.115D+00 0.348D+00 0.587D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.79D-06 DE=-5.41D-10 OVMax= 2.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.08D+00 4.85D-01 9.26D-01 7.64D-01 CP: 7.95D-01 9.46D-01 9.90D-01 8.18D-01 7.23D-01 E= -2465.46546550377 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46546550377 IErMin=11 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 6.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-05 0.260D-03 0.239D-04-0.109D-02-0.442D-02-0.117D-01 Coeff-Com: -0.146D-01 0.220D-01 0.126D+00 0.304D+00 0.579D+00 Coeff: -0.901D-05 0.260D-03 0.239D-04-0.109D-02-0.442D-02-0.117D-01 Coeff: -0.146D-01 0.220D-01 0.126D+00 0.304D+00 0.579D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=6.20D-07 DE=-5.46D-12 OVMax= 7.93D-07 SCF Done: E(RB3LYP) = -2465.46546550 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0386 KE= 2.373874773679D+03 PE=-1.500382729339D+04 EE= 5.547512935276D+03 Leave Link 502 at Mon Dec 8 19:26:58 2025, MaxMem= 4026531840 cpu: 695.8 elap: 29.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:26:58 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= 19306 NPrTT= 120500 LenC2= 14872 LenP2D= 49154. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:26:58 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:26:58 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:27:07 2025, MaxMem= 4026531840 cpu: 206.2 elap: 8.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.28603955D+01-5.53187047D+00 2.33026402D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000531619 0.001350445 0.000203150 2 8 0.000004066 -0.000266668 -0.000172721 3 8 0.001125295 -0.001315337 -0.001923597 4 8 0.000093586 -0.000975482 0.000146845 5 6 -0.000409595 0.000441896 -0.000003899 6 1 -0.000149722 -0.000128114 0.000092512 7 1 -0.000002513 -0.000195215 0.000374713 8 6 0.000481631 -0.000088838 -0.000959913 9 1 0.000184052 0.000015977 -0.000026417 10 8 0.000282293 -0.000189012 0.000283169 11 6 -0.000785618 0.000006942 0.000518157 12 1 0.000041070 0.000063486 0.000132274 13 7 -0.000103541 0.000462760 -0.000874293 14 6 0.000196948 0.000200329 0.000348571 15 1 -0.000230484 0.000088750 -0.000058031 16 7 -0.000961030 0.000025422 0.000522496 17 6 0.000590974 -0.000167179 0.000197142 18 6 -0.000083036 0.000578171 -0.001124805 19 8 -0.000333948 0.000609438 0.000992774 20 7 0.000152174 -0.000220503 0.000496157 21 1 -0.000106066 -0.000023573 -0.000113089 22 6 -0.000218621 -0.000056792 -0.000324006 23 7 0.000241375 -0.000145259 0.001180942 24 1 -0.000080835 0.000087246 -0.000309154 25 1 -0.000147062 0.000092106 -0.000477633 26 7 0.000228214 -0.000229789 -0.000257993 27 6 0.000019576 -0.000029458 0.000086052 28 6 -0.000060679 0.000090434 0.000318542 29 1 -0.000005505 -0.000060569 -0.000115142 30 6 0.000355665 0.000123734 0.000001072 31 1 0.000113596 0.000161086 0.000015935 32 1 -0.000011212 0.000006545 0.000063243 33 8 0.000137828 -0.000159346 -0.000340864 34 78 -0.000407287 -0.000451859 -0.000660291 35 7 -0.001042755 0.000405087 0.002432528 36 7 0.000098146 -0.001397675 0.000894531 37 7 0.000176908 0.000046550 0.000854552 38 1 0.000391944 -0.000019639 -0.000316280 39 1 -0.000103383 0.000052517 -0.000674545 40 1 -0.000289364 -0.000036856 0.000124381 41 1 0.000173000 0.000062297 -0.000205937 42 1 0.000371539 0.000234768 -0.000921549 43 1 -0.000079994 0.000303557 -0.000086244 44 1 -0.000025483 -0.000145198 0.000131724 45 1 -0.000368850 0.000198944 0.000123467 46 1 0.000488060 0.000801548 -0.000924029 47 15 -0.000534116 0.000751735 0.000884412 48 8 0.000261480 -0.000088730 -0.000271408 49 8 -0.000067754 -0.000162593 -0.000179149 50 8 0.000508971 -0.000651402 0.000011484 51 6 -0.000209649 0.000363872 -0.000296487 52 1 -0.000051890 -0.000038933 0.000023964 53 1 -0.000001835 -0.000046189 0.000047750 54 1 -0.000070509 -0.000062258 0.000049454 55 8 -0.000544579 -0.000245220 0.000190461 56 6 0.000177345 -0.000072531 -0.000094509 57 1 -0.000014221 0.000029731 -0.000001224 58 1 0.000057729 -0.000037579 -0.000039427 59 1 0.000016055 0.000052423 0.000010186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432528 RMS 0.000478535 Leave Link 716 at Mon Dec 8 19:27:07 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 0.013170051 RMS 0.001515396 Search for a local minimum. Step number 29 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15154D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 29 DE= -2.35D-04 DEPred=-2.31D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 3.0380D+00 8.4541D-01 Trust test= 1.01D+00 RLast= 2.82D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 ITU= -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00098 0.00333 0.00457 0.00577 Eigenvalues --- 0.00611 0.00651 0.00696 0.00852 0.00972 Eigenvalues --- 0.01111 0.01231 0.01366 0.01589 0.01677 Eigenvalues --- 0.01719 0.01836 0.01909 0.01980 0.02206 Eigenvalues --- 0.02356 0.02393 0.02477 0.02787 0.02809 Eigenvalues --- 0.02867 0.03119 0.03147 0.03220 0.03342 Eigenvalues --- 0.03455 0.03617 0.03717 0.03880 0.03937 Eigenvalues --- 0.04112 0.04265 0.04721 0.04818 0.04850 Eigenvalues --- 0.05008 0.05404 0.05671 0.05846 0.06113 Eigenvalues --- 0.06323 0.06533 0.06861 0.07416 0.07504 Eigenvalues --- 0.08180 0.08636 0.09766 0.09894 0.10209 Eigenvalues --- 0.10313 0.10505 0.11430 0.11479 0.11865 Eigenvalues --- 0.12303 0.13352 0.13751 0.14080 0.14735 Eigenvalues --- 0.15002 0.15173 0.15307 0.15525 0.15570 Eigenvalues --- 0.15755 0.15945 0.15977 0.15986 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16018 0.16036 0.16131 0.16255 0.16370 Eigenvalues --- 0.16697 0.16893 0.17463 0.17603 0.18199 Eigenvalues --- 0.18685 0.19172 0.20244 0.20581 0.21527 Eigenvalues --- 0.21893 0.23361 0.23561 0.24056 0.24439 Eigenvalues --- 0.24841 0.24930 0.24953 0.24972 0.25000 Eigenvalues --- 0.25054 0.25161 0.25387 0.25696 0.26678 Eigenvalues --- 0.27933 0.28651 0.29064 0.31362 0.33175 Eigenvalues --- 0.33419 0.33548 0.34164 0.34181 0.34203 Eigenvalues --- 0.34280 0.34297 0.34314 0.34364 0.34409 Eigenvalues --- 0.34590 0.34594 0.34726 0.34882 0.35032 Eigenvalues --- 0.35626 0.35884 0.36406 0.36419 0.37550 Eigenvalues --- 0.38135 0.40157 0.41012 0.42669 0.42872 Eigenvalues --- 0.43235 0.43269 0.43313 0.43475 0.43586 Eigenvalues --- 0.43647 0.43700 0.43813 0.43989 0.44297 Eigenvalues --- 0.44512 0.46063 0.47092 0.49414 0.49724 Eigenvalues --- 0.50747 0.52859 0.53737 0.55042 0.59029 Eigenvalues --- 0.61740 0.62912 0.64338 0.65810 0.66394 Eigenvalues --- 0.70555 0.71905 0.93365 1.73333 2.47003 Eigenvalues --- 20.30312 RFO step: Lambda=-3.54522797D-04 EMin= 4.48870473D-04 Quartic linear search produced a step of 0.09608. Iteration 1 RMS(Cart)= 0.05793385 RMS(Int)= 0.00083176 Iteration 2 RMS(Cart)= 0.00139121 RMS(Int)= 0.00009919 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00009918 ITry= 1 IFail=0 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80821 -0.00006 -0.00006 -0.00060 -0.00066 2.80756 R2 2.95554 -0.00085 0.00016 0.00263 0.00279 2.95832 R3 3.11279 0.00064 0.00000 0.00072 0.00072 3.11350 R4 3.07186 -0.00006 -0.00007 -0.00164 -0.00171 3.07016 R5 2.73963 -0.00089 0.00008 0.00208 0.00216 2.74179 R6 2.06706 -0.00002 -0.00004 -0.00035 -0.00039 2.06668 R7 2.07020 0.00008 0.00004 0.00052 0.00056 2.07076 R8 2.87663 0.00168 0.00001 0.00040 0.00041 2.87704 R9 2.07103 0.00011 -0.00002 0.00028 0.00026 2.07130 R10 2.76592 0.00108 0.00006 0.00045 0.00051 2.76643 R11 2.93005 0.00075 0.00001 0.00115 0.00115 2.93120 R12 2.63837 0.00210 -0.00005 0.00074 0.00070 2.63907 R13 2.06738 0.00003 0.00000 -0.00005 -0.00005 2.06733 R14 2.83073 0.00071 -0.00008 -0.00087 -0.00095 2.82978 R15 2.90103 0.00059 -0.00011 -0.00007 -0.00018 2.90084 R16 2.55761 -0.00050 -0.00001 -0.00100 -0.00100 2.55660 R17 2.59388 -0.00002 -0.00007 -0.00007 -0.00014 2.59374 R18 2.05434 -0.00022 0.00002 -0.00044 -0.00042 2.05392 R19 2.51328 0.00172 -0.00013 -0.00154 -0.00167 2.51162 R20 2.62875 0.00004 0.00006 -0.00127 -0.00121 2.62754 R21 3.84880 0.00009 -0.00022 -0.00622 -0.00644 3.84236 R22 2.68828 0.00081 -0.00009 -0.00081 -0.00089 2.68739 R23 2.64510 -0.00021 0.00008 0.00099 0.00108 2.64618 R24 2.34283 -0.00016 0.00007 0.00048 0.00055 2.34338 R25 2.66959 -0.00037 -0.00009 -0.00097 -0.00106 2.66853 R26 1.91686 0.00008 -0.00001 0.00004 0.00003 1.91689 R27 2.61347 -0.00044 0.00004 0.00043 0.00047 2.61394 R28 2.56017 0.00009 0.00010 0.00131 0.00141 2.56158 R29 2.48562 -0.00012 -0.00007 0.00014 0.00006 2.48568 R30 1.90891 0.00008 0.00002 0.00044 0.00046 1.90937 R31 1.90399 0.00011 0.00003 0.00060 0.00063 1.90462 R32 2.54510 -0.00011 0.00006 0.00024 0.00029 2.54539 R33 2.07113 -0.00003 0.00003 0.00023 0.00026 2.07139 R34 2.88794 0.00007 -0.00008 -0.00079 -0.00088 2.88707 R35 2.65977 -0.00009 -0.00007 -0.00028 -0.00035 2.65943 R36 2.07017 -0.00015 0.00007 0.00038 0.00045 2.07061 R37 2.06277 0.00005 -0.00003 -0.00010 -0.00013 2.06264 R38 3.22028 -0.00026 0.00021 0.00088 0.00108 3.22137 R39 3.87950 0.00014 0.00001 0.00160 0.00161 3.88111 R40 4.01332 -0.00036 0.00001 0.00039 0.00040 4.01373 R41 3.98224 -0.00002 0.00007 0.00036 0.00042 3.98267 R42 1.92878 -0.00008 -0.00006 -0.00053 -0.00059 1.92819 R43 1.93023 -0.00003 0.00002 -0.00007 -0.00005 1.93018 R44 2.33108 0.00078 0.00099 0.01667 0.01766 2.34873 R45 1.92786 -0.00014 -0.00002 -0.00030 -0.00032 1.92755 R46 1.96516 -0.00045 0.00026 0.00165 0.00191 1.96707 R47 1.92959 0.00015 -0.00006 -0.00034 -0.00040 1.92919 R48 1.92827 -0.00007 -0.00003 -0.00055 -0.00058 1.92769 R49 1.93984 0.00013 0.00006 0.00149 0.00155 1.94140 R50 1.93036 0.00015 0.00000 0.00028 0.00028 1.93064 R51 2.84292 0.00021 0.00001 0.00085 0.00086 2.84378 R52 2.83836 -0.00002 -0.00002 -0.00036 -0.00038 2.83798 R53 3.13234 -0.00046 -0.00002 -0.00158 -0.00160 3.13074 R54 2.68213 -0.00006 0.00004 0.00036 0.00040 2.68252 R55 2.07076 -0.00002 0.00001 -0.00006 -0.00005 2.07070 R56 2.07639 0.00003 0.00002 0.00026 0.00028 2.07667 R57 2.07518 -0.00005 -0.00002 -0.00053 -0.00055 2.07463 R58 2.70801 0.00022 -0.00003 0.00077 0.00073 2.70875 R59 2.06488 -0.00001 -0.00001 -0.00025 -0.00027 2.06461 R60 2.07239 0.00002 -0.00000 -0.00021 -0.00022 2.07217 R61 2.06505 0.00001 0.00000 0.00006 0.00007 2.06511 A1 2.06778 0.00041 0.00016 0.00303 0.00319 2.07097 A2 1.98919 0.00033 0.00010 0.00072 0.00081 1.99001 A3 1.98610 -0.00031 0.00001 -0.00014 -0.00014 1.98596 A4 1.78157 0.00308 -0.00013 0.00063 0.00050 1.78207 A5 1.84113 -0.00246 -0.00021 -0.00590 -0.00611 1.83501 A6 1.76212 -0.00113 0.00003 0.00120 0.00123 1.76335 A7 2.11129 -0.01129 -0.00042 -0.00781 -0.00823 2.10306 A8 1.88260 -0.00475 0.00003 -0.00161 -0.00158 1.88102 A9 1.92898 -0.00384 0.00022 -0.00119 -0.00096 1.92802 A10 1.94894 0.01317 -0.00035 0.00400 0.00365 1.95259 A11 1.89802 0.00128 0.00002 0.00091 0.00093 1.89895 A12 1.91743 -0.00284 0.00003 -0.00066 -0.00063 1.91680 A13 1.88743 -0.00323 0.00005 -0.00149 -0.00144 1.88600 A14 1.87639 -0.00353 -0.00012 -0.00254 -0.00267 1.87372 A15 1.92730 0.00237 -0.00004 -0.00107 -0.00111 1.92620 A16 2.06102 0.00342 0.00021 0.00413 0.00435 2.06537 A17 1.86923 0.00052 0.00007 0.00208 0.00216 1.87139 A18 1.88442 -0.00020 -0.00032 -0.00343 -0.00374 1.88068 A19 1.83709 -0.00271 0.00019 0.00081 0.00097 1.83806 A20 1.92750 0.00201 -0.00007 0.00163 0.00154 1.92903 A21 1.95573 -0.00164 0.00002 -0.00000 0.00002 1.95575 A22 1.85914 0.00399 0.00026 0.00108 0.00134 1.86048 A23 1.87926 -0.00093 -0.00000 -0.00081 -0.00083 1.87844 A24 1.84377 -0.00221 -0.00000 0.00179 0.00179 1.84556 A25 1.97962 0.00130 0.00027 0.00331 0.00358 1.98320 A26 1.94341 -0.00030 -0.00055 -0.00560 -0.00615 1.93726 A27 2.12729 0.00472 -0.00037 -0.00703 -0.00747 2.11982 A28 2.27595 -0.00422 0.00032 0.00733 0.00758 2.28353 A29 1.87995 -0.00050 0.00008 -0.00034 -0.00029 1.87966 A30 2.12517 0.00008 -0.00011 -0.00297 -0.00309 2.12208 A31 1.94761 -0.00010 -0.00004 0.00089 0.00086 1.94847 A32 2.21040 0.00002 0.00015 0.00208 0.00223 2.21263 A33 1.85326 0.00016 0.00006 -0.00010 -0.00004 1.85322 A34 2.08807 -0.00139 -0.00066 -0.01116 -0.01185 2.07622 A35 2.33737 0.00123 0.00061 0.01208 0.01266 2.35004 A36 2.30192 0.00148 -0.00003 -0.00113 -0.00123 2.30070 A37 1.88969 -0.00081 -0.00005 0.00003 -0.00004 1.88965 A38 2.08662 -0.00059 -0.00011 -0.00013 -0.00027 2.08635 A39 2.26253 0.00082 -0.00014 -0.00083 -0.00108 2.26145 A40 1.93036 0.00032 0.00008 -0.00008 -0.00006 1.93030 A41 2.08965 -0.00112 0.00001 0.00179 0.00169 2.09135 A42 1.99026 -0.00007 0.00000 0.00034 0.00033 1.99059 A43 2.18968 0.00006 0.00002 -0.00045 -0.00042 2.18925 A44 2.10269 0.00002 -0.00003 0.00010 0.00007 2.10276 A45 2.05042 0.00004 -0.00003 -0.00071 -0.00074 2.04967 A46 2.14940 -0.00019 -0.00002 0.00031 0.00027 2.14967 A47 2.08331 0.00015 0.00005 0.00034 0.00038 2.08370 A48 2.03866 -0.00001 -0.00028 -0.00557 -0.00679 2.03187 A49 2.14480 -0.00006 -0.00035 -0.00657 -0.00786 2.13694 A50 2.06680 -0.00008 -0.00027 -0.00595 -0.00722 2.05958 A51 1.98547 0.00034 -0.00002 -0.00026 -0.00028 1.98518 A52 1.85388 0.00123 -0.00004 -0.00061 -0.00063 1.85325 A53 2.20931 -0.00132 0.00001 0.00137 0.00135 2.21066 A54 2.21994 0.00008 0.00003 -0.00079 -0.00076 2.21918 A55 1.95167 -0.00099 -0.00008 -0.00031 -0.00038 1.95128 A56 1.79069 0.00269 0.00005 0.00179 0.00182 1.79250 A57 1.93145 -0.00050 -0.00006 -0.00033 -0.00039 1.93107 A58 1.98095 0.00064 -0.00002 -0.00032 -0.00033 1.98062 A59 1.93864 0.00060 -0.00002 -0.00038 -0.00040 1.93824 A60 1.86381 -0.00240 0.00015 -0.00033 -0.00017 1.86363 A61 1.77358 -0.00068 0.00017 0.00343 0.00359 1.77717 A62 1.91854 0.00036 -0.00020 -0.00167 -0.00186 1.91667 A63 1.97232 0.00012 0.00003 0.00068 0.00072 1.97304 A64 1.92645 0.00105 0.00011 -0.00053 -0.00042 1.92603 A65 1.95048 -0.00067 -0.00006 -0.00018 -0.00025 1.95023 A66 1.91834 -0.00016 -0.00004 -0.00146 -0.00150 1.91684 A67 1.98805 0.00039 -0.00019 0.00046 0.00027 1.98832 A68 1.54923 -0.00249 -0.00021 -0.00547 -0.00567 1.54357 A69 1.55124 0.00230 0.00078 0.00563 0.00643 1.55767 A70 1.49942 0.00133 -0.00019 -0.00202 -0.00223 1.49720 A71 1.68661 -0.00103 -0.00033 0.00296 0.00269 1.68931 A72 1.94233 0.00015 0.00009 0.00162 0.00172 1.94405 A73 1.98749 -0.00022 0.00021 0.00001 0.00018 1.98767 A74 1.80112 -0.00043 -0.00133 -0.01306 -0.01442 1.78670 A75 1.84354 0.00005 0.00006 0.00129 0.00135 1.84489 A76 1.93443 -0.00012 0.00153 0.01384 0.01539 1.94982 A77 1.95766 0.00057 -0.00048 -0.00304 -0.00358 1.95408 A78 2.02332 0.00004 -0.00170 -0.01441 -0.01609 2.00722 A79 1.82647 0.00043 -0.00022 -0.00145 -0.00179 1.82468 A80 1.95011 -0.00008 0.00176 0.01493 0.01674 1.96685 A81 1.88159 0.00008 -0.00047 -0.00095 -0.00157 1.88003 A82 1.87620 -0.00009 0.00019 0.00154 0.00186 1.87806 A83 1.90215 -0.00040 0.00048 0.00032 0.00072 1.90287 A84 2.02062 -0.00019 0.00074 0.01361 0.01434 2.03496 A85 1.82215 -0.00010 -0.00095 -0.01778 -0.01872 1.80343 A86 1.98624 0.00016 0.00009 0.00090 0.00091 1.98715 A87 1.87618 -0.00014 0.00057 0.00502 0.00568 1.88185 A88 1.86986 -0.00006 -0.00010 -0.00144 -0.00161 1.86825 A89 1.88128 0.00036 -0.00040 -0.00120 -0.00165 1.87963 A90 1.88658 0.00012 -0.00004 0.00061 0.00057 1.88715 A91 1.86918 0.00006 -0.00009 -0.00046 -0.00055 1.86863 A92 1.61964 0.00006 -0.00005 -0.00054 -0.00059 1.61905 A93 2.13319 -0.00034 0.00011 -0.00126 -0.00114 2.13204 A94 1.92751 0.00001 -0.00010 -0.00132 -0.00141 1.92610 A95 1.95423 0.00021 0.00011 0.00309 0.00320 1.95743 A96 2.00374 0.00040 -0.00002 0.00139 0.00137 2.00511 A97 1.87491 -0.00006 0.00002 -0.00034 -0.00032 1.87459 A98 1.94277 -0.00005 0.00004 0.00020 0.00025 1.94302 A99 1.94216 -0.00011 0.00002 -0.00064 -0.00062 1.94154 A100 1.89976 0.00006 -0.00008 -0.00078 -0.00086 1.89890 A101 1.90524 0.00008 0.00002 0.00120 0.00122 1.90646 A102 1.89824 0.00008 -0.00002 0.00036 0.00034 1.89858 A103 2.08596 0.00022 0.00008 0.00259 0.00266 2.08862 A104 1.93801 -0.00007 0.00005 0.00018 0.00022 1.93824 A105 1.92293 0.00015 -0.00013 -0.00117 -0.00130 1.92163 A106 1.86426 -0.00006 0.00004 0.00020 0.00023 1.86449 A107 1.90735 0.00000 -0.00001 -0.00005 -0.00006 1.90730 A108 1.92394 -0.00002 0.00005 0.00043 0.00048 1.92442 A109 1.90688 -0.00000 0.00000 0.00042 0.00042 1.90730 A110 3.23785 0.00127 0.00045 0.00860 0.00913 3.24698 A111 3.18604 0.00030 -0.00052 0.00094 0.00047 3.18650 A112 2.98391 -0.00048 -0.00104 -0.01637 -0.01736 2.96655 A113 3.12400 -0.00060 -0.00016 -0.00435 -0.00453 3.11947 D1 1.42622 0.00005 -0.00256 -0.02761 -0.03017 1.39605 D2 -2.60625 0.00307 -0.00239 -0.02285 -0.02524 -2.63149 D3 -0.71014 0.00099 -0.00264 -0.02858 -0.03122 -0.74136 D4 0.29593 -0.00057 -0.00140 -0.03344 -0.03483 0.26109 D5 -1.99955 0.00117 -0.00144 -0.03244 -0.03389 -2.03344 D6 2.43444 -0.00106 -0.00126 -0.03187 -0.03313 2.40131 D7 1.18972 -0.00125 -0.00317 -0.01714 -0.02030 1.16942 D8 -0.88314 0.00227 -0.00333 -0.01659 -0.01992 -0.90306 D9 -2.98501 0.00018 -0.00332 -0.01656 -0.01989 -3.00489 D10 -2.96098 0.00045 -0.00012 -0.01185 -0.01197 -2.97295 D11 -0.92735 0.00032 -0.00012 -0.01140 -0.01151 -0.93886 D12 1.18685 0.00122 0.00027 -0.00808 -0.00782 1.17903 D13 -0.87296 0.00106 -0.00028 -0.01174 -0.01202 -0.88498 D14 1.16067 0.00093 -0.00028 -0.01129 -0.01156 1.14911 D15 -3.00832 0.00183 0.00011 -0.00797 -0.00787 -3.01619 D16 1.19619 -0.00092 -0.00021 -0.01190 -0.01211 1.18408 D17 -3.05336 -0.00105 -0.00021 -0.01145 -0.01165 -3.06502 D18 -0.93916 -0.00015 0.00017 -0.00813 -0.00796 -0.94713 D19 2.10659 0.00515 0.00142 0.01333 0.01476 2.12135 D20 -2.13852 0.00250 0.00130 0.01092 0.01222 -2.12630 D21 -0.13596 0.00123 0.00106 0.00832 0.00937 -0.12658 D22 0.43689 -0.00220 -0.00126 -0.01282 -0.01409 0.42280 D23 -1.69206 -0.00410 -0.00123 -0.01338 -0.01461 -1.70668 D24 2.60815 -0.00252 -0.00140 -0.01379 -0.01518 2.59297 D25 -1.69439 0.00025 -0.00098 -0.00951 -0.01050 -1.70489 D26 2.45984 -0.00166 -0.00094 -0.01008 -0.01102 2.44882 D27 0.47687 -0.00007 -0.00111 -0.01048 -0.01159 0.46528 D28 2.59679 0.00105 -0.00101 -0.01075 -0.01176 2.58503 D29 0.46784 -0.00086 -0.00098 -0.01131 -0.01229 0.45555 D30 -1.51514 0.00073 -0.00114 -0.01172 -0.01285 -1.52799 D31 1.93107 -0.00068 -0.00036 0.00191 0.00155 1.93262 D32 -2.34393 -0.00184 -0.00021 0.00469 0.00449 -2.33944 D33 -0.25754 -0.00055 -0.00071 -0.00171 -0.00243 -0.25997 D34 0.81408 0.00311 -0.00118 -0.00467 -0.00585 0.80823 D35 -2.32499 0.00242 0.00143 0.01303 0.01445 -2.31053 D36 2.89670 0.00207 -0.00103 -0.00325 -0.00428 2.89242 D37 -0.24237 0.00137 0.00158 0.01445 0.01602 -0.22635 D38 -1.23014 0.00204 -0.00104 -0.00135 -0.00238 -1.23252 D39 1.91398 0.00134 0.00157 0.01635 0.01792 1.93190 D40 0.54388 -0.00062 0.00011 -0.00515 -0.00505 0.53883 D41 -1.49665 -0.00163 -0.00003 -0.00560 -0.00563 -1.50227 D42 2.63639 -0.00177 0.00015 -0.00295 -0.00280 2.63359 D43 -1.63043 0.00130 -0.00010 -0.00681 -0.00691 -1.63734 D44 2.61223 0.00029 -0.00023 -0.00726 -0.00749 2.60474 D45 0.46209 0.00015 -0.00005 -0.00461 -0.00467 0.45742 D46 2.57583 0.00347 0.00011 -0.00740 -0.00729 2.56855 D47 0.53531 0.00246 -0.00002 -0.00786 -0.00787 0.52744 D48 -1.61483 0.00232 0.00016 -0.00521 -0.00504 -1.61988 D49 -0.01731 -0.00025 0.00192 0.01205 0.01391 -0.00340 D50 3.12297 -0.00065 0.00123 0.01098 0.01212 3.13509 D51 3.12227 0.00030 -0.00017 -0.00209 -0.00220 3.12007 D52 -0.02064 -0.00011 -0.00086 -0.00316 -0.00400 -0.02463 D53 -3.13890 0.00016 -0.00111 -0.01516 -0.01636 3.12793 D54 0.01393 0.00045 -0.00105 -0.01234 -0.01345 0.00048 D55 0.00495 -0.00046 0.00121 0.00063 0.00183 0.00678 D56 -3.12541 -0.00018 0.00127 0.00345 0.00474 -3.12067 D57 0.02730 0.00065 0.00013 0.00430 0.00440 0.03170 D58 -3.02642 0.00047 0.00005 -0.00449 -0.00433 -3.03076 D59 -3.11569 0.00022 -0.00060 0.00316 0.00249 -3.11320 D60 0.11378 0.00004 -0.00067 -0.00564 -0.00624 0.10753 D61 3.00781 -0.00005 -0.00168 -0.01738 -0.01904 2.98877 D62 -0.02340 -0.00091 0.00064 -0.00377 -0.00310 -0.02650 D63 -0.23988 -0.00005 -0.00169 -0.00865 -0.01032 -0.25020 D64 3.01209 -0.00091 0.00063 0.00496 0.00562 3.01771 D65 0.81378 0.00208 -0.00006 0.00390 0.00389 0.81767 D66 -2.35213 0.00141 -0.00019 -0.00121 -0.00134 -2.35347 D67 -2.21053 0.00198 -0.00010 -0.00649 -0.00647 -2.21700 D68 0.90675 0.00131 -0.00022 -0.01160 -0.01171 0.89504 D69 -2.13428 0.00075 -0.00298 -0.06180 -0.06476 -2.19904 D70 -0.12012 0.00031 -0.00280 -0.06430 -0.06713 -0.18725 D71 1.89213 0.00033 -0.00418 -0.08288 -0.08708 1.80505 D72 1.10250 0.00137 -0.00331 -0.07665 -0.08003 1.02247 D73 3.11666 0.00093 -0.00313 -0.07916 -0.08240 3.03426 D74 -1.15427 0.00095 -0.00451 -0.09773 -0.10235 -1.25662 D75 -0.02326 -0.00016 -0.00001 0.02595 0.02593 0.00267 D76 -3.12556 -0.00080 0.00239 -0.00087 0.00153 -3.12403 D77 2.99779 0.00078 -0.00254 0.01109 0.00853 3.00632 D78 -0.10451 0.00014 -0.00013 -0.01574 -0.01587 -0.12038 D79 0.01134 0.00085 -0.00114 0.00192 0.00077 0.01211 D80 -3.14158 0.00056 -0.00120 -0.00090 -0.00214 3.13947 D81 -3.03585 -0.00003 0.00083 0.01364 0.01449 -3.02136 D82 0.09442 -0.00033 0.00077 0.01082 0.01158 0.10600 D83 -3.11299 0.00010 -0.00050 0.01293 0.01243 -3.10056 D84 0.06462 0.00008 -0.00028 0.01334 0.01306 0.07768 D85 0.06345 -0.00052 0.00163 -0.01080 -0.00918 0.05427 D86 -3.04213 -0.00054 0.00185 -0.01039 -0.00855 -3.05069 D87 -3.12692 -0.00002 0.00052 0.00250 0.00302 -3.12390 D88 0.00313 -0.00012 0.00016 -0.00398 -0.00382 -0.00069 D89 0.05284 -0.00004 0.00075 0.00293 0.00368 0.05652 D90 -3.10030 -0.00014 0.00039 -0.00355 -0.00316 -3.10346 D91 -3.05738 0.00021 0.00096 0.01932 0.02013 -3.03725 D92 -0.19338 -0.00044 -0.00318 -0.05623 -0.05926 -0.25264 D93 0.09530 0.00032 0.00130 0.02555 0.02670 0.12200 D94 2.95930 -0.00033 -0.00283 -0.05001 -0.05269 2.90661 D95 -0.02876 -0.00004 0.00040 -0.00333 -0.00293 -0.03169 D96 3.10108 -0.00015 0.00004 -0.00993 -0.00990 3.09118 D97 3.10774 -0.00011 -0.00096 -0.00361 -0.00459 3.10315 D98 -0.02031 0.00023 -0.00088 -0.00022 -0.00109 -0.02140 D99 -0.59629 -0.00004 0.00055 0.00931 0.00986 -0.58643 D100 1.43847 0.00046 0.00046 0.00896 0.00941 1.44789 D101 -2.70418 0.00054 0.00043 0.00658 0.00702 -2.69716 D102 -2.70522 -0.00090 0.00063 0.00870 0.00933 -2.69589 D103 -0.67046 -0.00040 0.00054 0.00835 0.00889 -0.66157 D104 1.47008 -0.00032 0.00051 0.00597 0.00649 1.47657 D105 1.43582 -0.00036 0.00056 0.00962 0.01018 1.44599 D106 -2.81260 0.00014 0.00047 0.00926 0.00973 -2.80288 D107 -0.67207 0.00022 0.00044 0.00689 0.00733 -0.66474 D108 -1.23821 0.00093 0.00145 0.00368 0.00512 -1.23309 D109 0.94046 -0.00028 0.00128 0.00277 0.00404 0.94451 D110 3.10883 -0.00073 0.00134 0.00191 0.00327 3.11209 D111 1.56168 -0.00006 -0.00038 -0.00920 -0.00958 1.55210 D112 -0.76697 0.00025 -0.00043 -0.00769 -0.00812 -0.77509 D113 -2.75683 -0.00000 -0.00051 -0.01069 -0.01120 -2.76803 D114 0.42282 0.00034 -0.00062 -0.00772 -0.00833 0.41449 D115 2.50411 0.00036 -0.00034 -0.00487 -0.00521 2.49890 D116 -1.65255 0.00065 -0.00170 -0.01729 -0.01896 -1.67151 D117 -2.87812 -0.00024 -0.00169 -0.02468 -0.02636 -2.90448 D118 -0.79683 -0.00022 -0.00140 -0.02182 -0.02324 -0.82007 D119 1.32969 0.00008 -0.00277 -0.03425 -0.03699 1.29271 D120 -2.55041 0.00006 0.00533 0.04684 0.05207 -2.49834 D121 -0.48595 0.00029 0.00348 0.03447 0.03795 -0.44800 D122 1.55832 -0.00003 0.00491 0.04139 0.04637 1.60469 D123 -0.48018 -0.00015 0.00559 0.04781 0.05330 -0.42688 D124 1.58427 0.00007 0.00374 0.03544 0.03917 1.62345 D125 -2.65464 -0.00025 0.00517 0.04237 0.04759 -2.60705 D126 1.66120 0.00029 0.00407 0.03592 0.03991 1.70111 D127 -2.55753 0.00052 0.00221 0.02355 0.02579 -2.53174 D128 -0.51325 0.00020 0.00365 0.03048 0.03420 -0.47905 D129 -2.98172 -0.00048 0.00585 0.05231 0.05820 -2.92351 D130 -0.91192 -0.00006 0.00412 0.04201 0.04617 -0.86575 D131 1.14386 -0.00032 0.00544 0.04908 0.05453 1.19838 D132 0.31756 0.00000 0.00689 0.06867 0.07557 0.39313 D133 2.38736 0.00042 0.00516 0.05837 0.06353 2.45089 D134 -1.84005 0.00017 0.00648 0.06545 0.07189 -1.76816 D135 -3.00518 -0.00098 -0.00335 -0.07198 -0.07526 -3.08044 D136 -0.94658 -0.00133 -0.00289 -0.07046 -0.07335 -1.01993 D137 1.09999 -0.00088 -0.00393 -0.08262 -0.08649 1.01350 D138 0.15400 -0.00038 -0.00320 -0.06762 -0.07073 0.08327 D139 2.21260 -0.00072 -0.00273 -0.06611 -0.06882 2.14378 D140 -2.02401 -0.00027 -0.00378 -0.07827 -0.08197 -2.10597 D141 -3.04988 0.00033 0.00212 0.04169 0.04381 -3.00607 D142 -1.12148 0.00048 0.00204 0.04188 0.04392 -1.07756 D143 1.31868 0.00019 0.00222 0.04184 0.04405 1.36273 D144 3.11336 -0.00002 -0.00190 -0.02124 -0.02314 3.09022 D145 -1.09163 -0.00001 -0.00197 -0.02228 -0.02425 -1.11588 D146 1.02885 -0.00001 -0.00195 -0.02212 -0.02407 1.00478 D147 -0.61873 -0.00001 0.00122 0.02548 0.02669 -0.59203 D148 1.49694 0.00004 0.00114 0.02475 0.02589 1.52283 D149 -2.71698 0.00008 0.00110 0.02473 0.02583 -2.69115 Item Value Threshold Converged? Maximum Force 0.013170 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.336349 0.001800 NO RMS Displacement 0.058230 0.001200 NO Predicted change in Energy=-2.024196D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:27:07 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.309665 14.232985 -0.054097 2 8 0 21.474058 13.930988 0.817842 3 8 0 18.921407 13.603482 0.302537 4 8 0 19.945981 15.836726 -0.155675 5 6 0 20.701655 16.708833 -1.035148 6 1 0 20.489359 16.409333 -2.065330 7 1 0 21.776411 16.601304 -0.850442 8 6 0 20.332744 18.172507 -0.836522 9 1 0 20.807573 18.741853 -1.643850 10 8 0 18.886431 18.355857 -0.969382 11 6 0 18.353552 18.907639 0.197620 12 1 0 18.011726 19.935872 0.046972 13 7 0 17.125662 18.114934 0.523625 14 6 0 17.129392 16.762415 0.491910 15 1 0 18.021664 16.201658 0.225964 16 7 0 15.943292 16.261173 0.821166 17 6 0 15.109325 17.351739 1.041322 18 6 0 13.706880 17.444534 1.257947 19 8 0 12.854090 16.545644 1.307988 20 7 0 13.316029 18.792784 1.411418 21 1 0 12.328434 18.917281 1.606646 22 6 0 14.148013 19.889428 1.275344 23 7 0 13.604954 21.114566 1.479280 24 1 0 14.199855 21.907915 1.285406 25 1 0 12.609010 21.266150 1.509912 26 7 0 15.426305 19.790830 0.981347 27 6 0 15.859181 18.520822 0.862999 28 6 0 20.710073 18.851212 0.506228 29 1 0 21.554134 18.349149 0.993057 30 6 0 19.409287 18.765935 1.302949 31 1 0 19.318212 17.783680 1.779905 32 1 0 19.345451 19.551497 2.058065 33 8 0 20.978862 20.218956 0.312463 34 78 0 15.750266 14.248475 1.035781 35 7 0 17.465554 14.260898 2.165252 36 7 0 13.950558 14.329269 -0.089290 37 7 0 15.932483 12.149020 1.063945 38 1 0 15.245941 11.623738 0.522354 39 1 0 16.855796 11.985766 0.644093 40 1 0 15.943240 11.747781 2.003444 41 1 0 13.385424 13.480620 -0.060197 42 1 0 13.398988 15.092525 0.354265 43 1 0 14.109707 14.560757 -1.070762 44 1 0 17.630491 15.177889 2.581236 45 1 0 17.451780 13.601819 2.945441 46 1 0 18.337674 13.972054 1.328134 47 15 0 22.430266 20.526006 -0.527215 48 8 0 22.123304 20.547828 -2.000278 49 8 0 23.477457 19.622353 0.057753 50 8 0 22.538192 22.070657 0.061949 51 6 0 23.569565 22.858550 -0.512997 52 1 0 23.496765 23.861720 -0.078187 53 1 0 24.562106 22.445234 -0.285674 54 1 0 23.456648 22.927722 -1.602828 55 8 0 20.551053 13.869208 -1.618996 56 6 0 21.650912 13.028404 -1.990506 57 1 0 22.509208 13.192262 -1.334658 58 1 0 21.353089 11.974263 -1.940530 59 1 0 21.908761 13.282016 -3.021735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1193125 0.0573718 0.0406713 Leave Link 202 at Mon Dec 8 19:27:07 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4619.9804505786 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:27:07 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= 19306 NPrTT= 120500 LenC2= 14878 LenP2D= 49189. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.07D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 560 561 565 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:27:07 2025, MaxMem= 4026531840 cpu: 11.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:27:07 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.037389 0.050340 -0.027415 Rot= 0.999999 -0.000051 0.000624 0.000792 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30497475491 Leave Link 401 at Mon Dec 8 19:27:09 2025, MaxMem= 4026531840 cpu: 34.6 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45523220142 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45523220142 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-03 BMatP= 6.94D-03 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= 1.747 Goal= None Shift= 0.000 GapD= 1.747 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.42D-04 MaxDP=1.41D-02 OVMax= 1.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.42D-04 CP: 1.00D+00 E= -2465.46554726834 Delta-E= -0.010315066917 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46554726834 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-05 BMatP= 6.94D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: -0.467D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.465D-01 0.105D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=2.44D-03 DE=-1.03D-02 OVMax= 3.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 1.07D+00 E= -2465.46553259453 Delta-E= 0.000014673816 Rises=F Damp=F DIIS: error= 7.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46554726834 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 9.86D-05 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.386D-01 0.652D+00 0.387D+00 Coeff-En: 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.105D-01 0.565D+00 0.446D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=2.20D-03 DE= 1.47D-05 OVMax= 3.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 1.08D+00 3.86D-01 E= -2465.46567361214 Delta-E= -0.000141017610 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46567361214 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 9.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: -0.110D-01 0.143D+00 0.288D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.155D+00 0.845D+00 Coeff: -0.110D-01 0.143D+00 0.287D+00 0.581D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.72D-06 MaxDP=8.33D-04 DE=-1.41D-04 OVMax= 1.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 1.09D+00 5.55D-01 7.27D-01 E= -2465.46569698241 Delta-E= -0.000023370277 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46569698241 IErMin= 5 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.186D-01 0.131D+00 0.344D+00 0.508D+00 Coeff: -0.260D-02 0.186D-01 0.131D+00 0.344D+00 0.508D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=1.55D-04 DE=-2.34D-05 OVMax= 2.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.09D+00 5.60D-01 7.84D-01 6.92D-01 E= -2465.46569832172 Delta-E= -0.000001339308 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46569832172 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.105D-01 0.288D-01 0.994D-01 0.275D+00 0.607D+00 Coeff: 0.126D-03-0.105D-01 0.288D-01 0.994D-01 0.275D+00 0.607D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=9.01D-05 DE=-1.34D-06 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.38D-07 CP: 1.00D+00 1.09D+00 5.67D-01 8.03D-01 7.64D-01 CP: 7.66D-01 E= -2465.46569845095 Delta-E= -0.000000129229 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46569845095 IErMin= 7 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.913D-02 0.424D-02 0.264D-01 0.122D+00 0.388D+00 Coeff-Com: 0.468D+00 Coeff: 0.373D-03-0.913D-02 0.424D-02 0.264D-01 0.122D+00 0.388D+00 Coeff: 0.468D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=3.77D-05 DE=-1.29D-07 OVMax= 6.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.09D+00 5.67D-01 8.09D-01 7.83D-01 CP: 8.60D-01 7.12D-01 E= -2465.46569848400 Delta-E= -0.000000033054 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46569848400 IErMin= 8 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.276D-02-0.344D-02-0.573D-02 0.104D-01 0.846D-01 Coeff-Com: 0.245D+00 0.671D+00 Coeff: 0.170D-03-0.276D-02-0.344D-02-0.573D-02 0.104D-01 0.846D-01 Coeff: 0.245D+00 0.671D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.51D-05 DE=-3.31D-08 OVMax= 2.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.09D+00 5.68D-01 8.12D-01 7.97D-01 CP: 8.92D-01 8.47D-01 8.41D-01 E= -2465.46569848745 Delta-E= -0.000000003450 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46569848745 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04 0.890D-04-0.314D-02-0.925D-02-0.184D-01-0.233D-01 Coeff-Com: 0.660D-01 0.440D+00 0.548D+00 Coeff: 0.355D-04 0.890D-04-0.314D-02-0.925D-02-0.184D-01-0.233D-01 Coeff: 0.660D-01 0.440D+00 0.548D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=1.05D-05 DE=-3.45D-09 OVMax= 1.17D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.09D+00 5.68D-01 8.13D-01 8.01D-01 CP: 9.07D-01 8.75D-01 9.81D-01 6.88D-01 E= -2465.46569848846 Delta-E= -0.000000001004 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46569848846 IErMin=10 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-05 0.491D-03-0.108D-02-0.386D-02-0.112D-01-0.249D-01 Coeff-Com: -0.315D-02 0.128D+00 0.283D+00 0.633D+00 Coeff: -0.672D-05 0.491D-03-0.108D-02-0.386D-02-0.112D-01-0.249D-01 Coeff: -0.315D-02 0.128D+00 0.283D+00 0.633D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=3.17D-06 DE=-1.00D-09 OVMax= 3.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.09D+00 5.69D-01 8.14D-01 8.02D-01 CP: 9.11D-01 8.91D-01 1.00D+00 7.60D-01 7.31D-01 E= -2465.46569848872 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46569848872 IErMin=11 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-05 0.292D-03-0.383D-03-0.154D-02-0.517D-02-0.129D-01 Coeff-Com: -0.730D-02 0.406D-01 0.123D+00 0.371D+00 0.493D+00 Coeff: -0.705D-05 0.292D-03-0.383D-03-0.154D-02-0.517D-02-0.129D-01 Coeff: -0.730D-02 0.406D-01 0.123D+00 0.371D+00 0.493D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=6.11D-07 DE=-2.62D-10 OVMax= 7.65D-07 SCF Done: E(RB3LYP) = -2465.46569849 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0386 KE= 2.373876533434D+03 PE=-1.500970503900D+04 EE= 5.550382356495D+03 Leave Link 502 at Mon Dec 8 19:27:38 2025, MaxMem= 4026531840 cpu: 699.7 elap: 29.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:27:38 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= 19306 NPrTT= 120500 LenC2= 14878 LenP2D= 49189. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:27:39 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:27:39 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:27:47 2025, MaxMem= 4026531840 cpu: 207.1 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27833479D+01-5.37847645D+00 2.14525553D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000961217 0.001396094 0.000038677 2 8 -0.000284406 -0.000249051 -0.000225911 3 8 0.001115999 -0.000504971 -0.000901992 4 8 -0.000187594 -0.000935980 0.000444781 5 6 -0.000185593 0.000760030 0.000275361 6 1 -0.000150907 -0.000016454 -0.000037405 7 1 -0.000176247 -0.000282722 0.000453331 8 6 0.000316994 -0.000435542 -0.000805181 9 1 0.000014632 -0.000050550 -0.000235627 10 8 -0.000096748 0.000024965 0.000390618 11 6 -0.000433794 0.000149579 0.000998655 12 1 0.000103321 0.000100111 0.000250865 13 7 -0.000402138 0.000568261 -0.001932658 14 6 0.000730550 0.000638945 0.000848647 15 1 -0.000366474 -0.000232284 -0.000258278 16 7 -0.001305206 0.000476711 -0.000039133 17 6 0.000841249 0.000327320 -0.000778103 18 6 -0.000075399 -0.000257500 0.002263454 19 8 0.000016437 0.000965884 -0.000593762 20 7 0.000067070 0.000190848 -0.000318458 21 1 -0.000094196 0.000039628 -0.000031135 22 6 -0.000058389 -0.000579450 -0.000372345 23 7 0.000101157 0.000149893 0.001261569 24 1 -0.000072352 0.000153846 -0.000292331 25 1 -0.000202453 0.000131936 -0.000558180 26 7 0.000047910 -0.000221444 -0.000283167 27 6 -0.000210992 -0.000197453 -0.000180134 28 6 0.000192204 0.000022146 0.000248999 29 1 -0.000036298 -0.000061083 -0.000122716 30 6 0.000653397 0.000054631 0.000152496 31 1 0.000141995 0.000239559 0.000044223 32 1 0.000016244 0.000033890 0.000074867 33 8 0.000264363 -0.000043113 -0.000630628 34 78 -0.000354799 -0.001080638 -0.000254435 35 7 0.000015913 0.000317909 0.001125979 36 7 -0.000171601 -0.000521538 0.001670714 37 7 0.000473073 0.000040475 0.001006870 38 1 0.000204235 0.000083862 -0.000584501 39 1 0.000230464 -0.000079372 -0.000415837 40 1 -0.000287881 0.000071547 -0.000052112 41 1 -0.000280965 0.000246685 -0.000372200 42 1 0.000195917 -0.000927437 -0.000994956 43 1 0.000390248 0.000286494 -0.000166085 44 1 -0.000039624 -0.000095658 0.000204039 45 1 -0.000432241 0.000238035 0.000062797 46 1 -0.000811227 -0.000419002 -0.000297493 47 15 -0.000673484 0.000545476 0.000755399 48 8 0.000219496 -0.000032974 -0.000140985 49 8 -0.000089376 -0.000160508 -0.000070271 50 8 0.000629214 -0.000516170 0.000052224 51 6 -0.000262005 0.000382598 -0.000270972 52 1 -0.000036218 -0.000038579 0.000036832 53 1 -0.000005039 -0.000037947 0.000023239 54 1 -0.000059886 -0.000055126 0.000051476 55 8 -0.000367053 -0.000581438 -0.000339588 56 6 0.000122606 -0.000025778 -0.000158659 57 1 0.000021708 0.000027264 -0.000000697 58 1 0.000062855 -0.000042640 -0.000044898 59 1 0.000060119 0.000017779 0.000024725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263454 RMS 0.000501539 Leave Link 716 at Mon Dec 8 19:27:47 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 0.010137946 RMS 0.001226522 Search for a local minimum. Step number 30 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12265D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -2.33D-04 DEPred=-2.02D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 3.0380D+00 1.1777D+00 Trust test= 1.15D+00 RLast= 3.93D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 ITU= 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00091 0.00286 0.00457 0.00553 Eigenvalues --- 0.00612 0.00657 0.00735 0.00872 0.00898 Eigenvalues --- 0.01108 0.01255 0.01365 0.01481 0.01651 Eigenvalues --- 0.01698 0.01807 0.01921 0.02071 0.02207 Eigenvalues --- 0.02348 0.02391 0.02611 0.02792 0.02855 Eigenvalues --- 0.02935 0.03114 0.03218 0.03374 0.03384 Eigenvalues --- 0.03457 0.03641 0.03727 0.03880 0.04047 Eigenvalues --- 0.04205 0.04286 0.04669 0.04808 0.04845 Eigenvalues --- 0.05057 0.05374 0.05660 0.05834 0.06108 Eigenvalues --- 0.06305 0.06564 0.06870 0.07343 0.07446 Eigenvalues --- 0.08185 0.08648 0.09768 0.09899 0.10212 Eigenvalues --- 0.10313 0.10446 0.11468 0.11541 0.11842 Eigenvalues --- 0.12253 0.13457 0.13750 0.14071 0.14730 Eigenvalues --- 0.14995 0.15180 0.15392 0.15561 0.15748 Eigenvalues --- 0.15778 0.15930 0.15972 0.15992 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16006 Eigenvalues --- 0.16028 0.16046 0.16172 0.16335 0.16385 Eigenvalues --- 0.16847 0.17281 0.17509 0.17854 0.18244 Eigenvalues --- 0.18774 0.19352 0.20241 0.20566 0.21517 Eigenvalues --- 0.21888 0.23314 0.23548 0.24030 0.24533 Eigenvalues --- 0.24859 0.24941 0.24956 0.24968 0.25009 Eigenvalues --- 0.25082 0.25197 0.25399 0.25699 0.26735 Eigenvalues --- 0.27971 0.28688 0.29060 0.31358 0.33182 Eigenvalues --- 0.33427 0.33734 0.34164 0.34180 0.34225 Eigenvalues --- 0.34292 0.34298 0.34315 0.34364 0.34411 Eigenvalues --- 0.34589 0.34595 0.34726 0.34879 0.35027 Eigenvalues --- 0.35538 0.35909 0.36373 0.36509 0.37648 Eigenvalues --- 0.38088 0.40164 0.41538 0.42506 0.42842 Eigenvalues --- 0.43131 0.43264 0.43346 0.43484 0.43548 Eigenvalues --- 0.43638 0.43702 0.43818 0.43983 0.44297 Eigenvalues --- 0.44499 0.46247 0.47096 0.49344 0.49701 Eigenvalues --- 0.50742 0.52994 0.53971 0.55102 0.59046 Eigenvalues --- 0.61898 0.62908 0.64310 0.65715 0.66431 Eigenvalues --- 0.69985 0.72219 0.93374 1.64255 2.45183 Eigenvalues --- 18.34312 RFO step: Lambda=-4.94478485D-04 EMin= 4.62773714D-04 Quartic linear search produced a step of 0.29863. Iteration 1 RMS(Cart)= 0.09287662 RMS(Int)= 0.00162774 Iteration 2 RMS(Cart)= 0.00365188 RMS(Int)= 0.00027082 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00027082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027082 ITry= 1 IFail=0 DXMaxC= 4.89D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80756 -0.00031 -0.00020 -0.00182 -0.00201 2.80554 R2 2.95832 -0.00099 0.00083 0.00298 0.00381 2.96214 R3 3.11350 0.00024 0.00021 0.00168 0.00190 3.11540 R4 3.07016 0.00062 -0.00051 -0.00037 -0.00088 3.06927 R5 2.74179 -0.00095 0.00064 0.00332 0.00397 2.74575 R6 2.06668 0.00007 -0.00012 -0.00035 -0.00047 2.06621 R7 2.07076 -0.00007 0.00017 0.00041 0.00057 2.07134 R8 2.87704 0.00072 0.00012 0.00113 0.00126 2.87829 R9 2.07130 0.00015 0.00008 0.00055 0.00063 2.07192 R10 2.76643 0.00090 0.00015 0.00018 0.00034 2.76677 R11 2.93120 0.00040 0.00034 0.00184 0.00218 2.93338 R12 2.63907 0.00123 0.00021 0.00107 0.00129 2.64037 R13 2.06733 0.00003 -0.00002 0.00008 0.00007 2.06740 R14 2.82978 0.00128 -0.00028 -0.00105 -0.00133 2.82845 R15 2.90084 0.00100 -0.00005 0.00197 0.00192 2.90276 R16 2.55660 0.00076 -0.00030 -0.00038 -0.00068 2.55592 R17 2.59374 -0.00016 -0.00004 -0.00004 -0.00008 2.59367 R18 2.05392 -0.00012 -0.00013 -0.00024 -0.00037 2.05355 R19 2.51162 0.00266 -0.00050 -0.00103 -0.00153 2.51009 R20 2.62754 0.00011 -0.00036 -0.00175 -0.00211 2.62543 R21 3.84236 0.00199 -0.00192 0.00173 -0.00020 3.84217 R22 2.68739 0.00080 -0.00026 -0.00141 -0.00166 2.68574 R23 2.64618 -0.00062 0.00032 0.00027 0.00061 2.64680 R24 2.34338 -0.00074 0.00016 0.00049 0.00065 2.34403 R25 2.66853 -0.00012 -0.00032 -0.00104 -0.00136 2.66717 R26 1.91689 0.00009 0.00001 0.00011 0.00012 1.91701 R27 2.61394 -0.00067 0.00014 0.00011 0.00023 2.61416 R28 2.56158 0.00053 0.00042 0.00296 0.00338 2.56496 R29 2.48568 -0.00022 0.00002 -0.00060 -0.00060 2.48508 R30 1.90937 0.00013 0.00014 0.00068 0.00082 1.91019 R31 1.90462 0.00020 0.00019 0.00098 0.00116 1.90578 R32 2.54539 -0.00002 0.00009 0.00058 0.00067 2.54606 R33 2.07139 -0.00005 0.00008 0.00010 0.00017 2.07156 R34 2.88707 0.00038 -0.00026 0.00050 0.00023 2.88729 R35 2.65943 0.00006 -0.00010 -0.00042 -0.00052 2.65890 R36 2.07061 -0.00021 0.00013 -0.00033 -0.00020 2.07041 R37 2.06264 0.00008 -0.00004 0.00007 0.00004 2.06268 R38 3.22137 -0.00044 0.00032 -0.00144 -0.00112 3.22025 R39 3.88111 -0.00046 0.00048 0.00058 0.00106 3.88217 R40 4.01373 -0.00022 0.00012 0.00070 0.00082 4.01454 R41 3.98267 -0.00006 0.00013 0.00116 0.00129 3.98395 R42 1.92819 -0.00001 -0.00018 -0.00075 -0.00093 1.92726 R43 1.93018 -0.00010 -0.00002 -0.00051 -0.00053 1.92965 R44 2.34873 -0.00027 0.00527 0.01462 0.01989 2.36863 R45 1.92755 -0.00006 -0.00009 -0.00068 -0.00077 1.92678 R46 1.96707 -0.00121 0.00057 0.00010 0.00067 1.96774 R47 1.92919 0.00029 -0.00012 0.00025 0.00013 1.92932 R48 1.92769 0.00013 -0.00017 -0.00024 -0.00042 1.92727 R49 1.94140 0.00039 0.00046 0.00268 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-3.10886 D77 3.00632 -0.00012 0.00255 -0.02076 -0.01822 2.98810 D78 -0.12038 0.00042 -0.00474 -0.00430 -0.00906 -0.12944 D79 0.01211 0.00045 0.00023 -0.00299 -0.00281 0.00930 D80 3.13947 0.00020 -0.00064 -0.00950 -0.01021 3.12926 D81 -3.02136 -0.00011 0.00433 0.01212 0.01649 -3.00487 D82 0.10600 -0.00036 0.00346 0.00561 0.00909 0.11509 D83 -3.10056 -0.00025 0.00371 -0.00195 0.00177 -3.09878 D84 0.07768 -0.00030 0.00390 0.00106 0.00497 0.08265 D85 0.05427 0.00021 -0.00274 0.01272 0.00998 0.06425 D86 -3.05069 0.00017 -0.00255 0.01573 0.01318 -3.03750 D87 -3.12390 0.00008 0.00090 0.00680 0.00770 -3.11620 D88 -0.00069 0.00007 -0.00114 0.00172 0.00059 -0.00010 D89 0.05652 0.00003 0.00110 0.00999 0.01109 0.06760 D90 -3.10346 0.00002 -0.00094 0.00491 0.00398 -3.09947 D91 -3.03725 0.00023 0.00601 0.02856 0.03401 -3.00324 D92 -0.25264 -0.00045 -0.01770 -0.07309 -0.09022 -0.34285 D93 0.12200 0.00024 0.00797 0.03344 0.04085 0.16285 D94 2.90661 -0.00044 -0.01573 -0.06820 -0.08338 2.82323 D95 -0.03169 0.00006 -0.00087 -0.00097 -0.00186 -0.03354 D96 3.09118 0.00005 -0.00296 -0.00617 -0.00914 3.08204 D97 3.10315 -0.00023 -0.00137 -0.01045 -0.01186 3.09129 D98 -0.02140 0.00004 -0.00033 -0.00265 -0.00298 -0.02438 D99 -0.58643 -0.00028 0.00295 0.00994 0.01291 -0.57352 D100 1.44789 0.00029 0.00281 0.01098 0.01380 1.46168 D101 -2.69716 0.00033 0.00210 0.00668 0.00878 -2.68838 D102 -2.69589 -0.00083 0.00279 0.01097 0.01378 -2.68211 D103 -0.66157 -0.00025 0.00265 0.01201 0.01466 -0.64691 D104 1.47657 -0.00022 0.00194 0.00770 0.00965 1.48622 D105 1.44599 -0.00043 0.00304 0.01215 0.01520 1.46120 D106 -2.80288 0.00015 0.00290 0.01319 0.01609 -2.78679 D107 -0.66474 0.00018 0.00219 0.00889 0.01108 -0.65366 D108 -1.23309 0.00061 0.00153 -0.01004 -0.00853 -1.24162 D109 0.94451 -0.00029 0.00121 -0.01088 -0.00967 0.93484 D110 3.11209 -0.00056 0.00098 -0.01256 -0.01157 3.10052 D111 1.55210 0.00003 -0.00286 -0.00363 -0.00649 1.54561 D112 -0.77509 0.00027 -0.00242 -0.00263 -0.00505 -0.78015 D113 -2.76803 0.00009 -0.00335 -0.00567 -0.00902 -2.77705 D114 0.41449 0.00011 -0.00249 -0.02168 -0.02417 0.39031 D115 2.49890 0.00014 -0.00156 -0.01710 -0.01873 2.48016 D116 -1.67151 0.00006 -0.00566 -0.03362 -0.03922 -1.71072 D117 -2.90448 -0.00039 -0.00787 -0.04572 -0.05359 -2.95808 D118 -0.82007 -0.00035 -0.00694 -0.04114 -0.04815 -0.86823 D119 1.29271 -0.00044 -0.01105 -0.05766 -0.06864 1.22407 D120 -2.49834 -0.00002 0.01555 0.02542 0.04077 -2.45756 D121 -0.44800 0.00011 0.01133 0.01426 0.02558 -0.42243 D122 1.60469 0.00014 0.01385 0.02045 0.03445 1.63914 D123 -0.42688 -0.00004 0.01592 0.02673 0.04245 -0.38443 D124 1.62345 0.00009 0.01170 0.01557 0.02725 1.65070 D125 -2.60705 0.00012 0.01421 0.02176 0.03613 -2.57092 D126 1.70111 -0.00037 0.01192 0.00999 0.02178 1.72289 D127 -2.53174 -0.00024 0.00770 -0.00117 0.00658 -2.52517 D128 -0.47905 -0.00021 0.01021 0.00502 0.01545 -0.46360 D129 -2.92351 -0.00029 0.01738 0.04310 0.06067 -2.86284 D130 -0.86575 -0.00000 0.01379 0.03533 0.04921 -0.81654 D131 1.19838 -0.00028 0.01628 0.04026 0.05653 1.25491 D132 0.39313 0.00013 0.02257 0.06586 0.08844 0.48156 D133 2.45089 0.00042 0.01897 0.05809 0.07698 2.52787 D134 -1.76816 0.00014 0.02147 0.06302 0.08430 -1.68387 D135 -3.08044 -0.00067 -0.02247 -0.01652 -0.03893 -3.11937 D136 -1.01993 -0.00092 -0.02190 -0.02133 -0.04317 -1.06310 D137 1.01350 -0.00061 -0.02583 -0.03073 -0.05638 0.95712 D138 0.08327 -0.00013 -0.02112 -0.00719 -0.02820 0.05508 D139 2.14378 -0.00039 -0.02055 -0.01200 -0.03244 2.11135 D140 -2.10597 -0.00007 -0.02448 -0.02140 -0.04565 -2.15162 D141 -3.00607 0.00034 0.01308 0.05273 0.06581 -2.94026 D142 -1.07756 0.00047 0.01311 0.05330 0.06641 -1.01115 D143 1.36273 0.00027 0.01316 0.05359 0.06675 1.42948 D144 3.09022 0.00001 -0.00691 -0.01847 -0.02538 3.06484 D145 -1.11588 0.00001 -0.00724 -0.01975 -0.02699 -1.14287 D146 1.00478 0.00000 -0.00719 -0.01977 -0.02696 0.97782 D147 -0.59203 -0.00001 0.00797 0.02802 0.03599 -0.55604 D148 1.52283 0.00003 0.00773 0.02723 0.03496 1.55779 D149 -2.69115 0.00009 0.00771 0.02752 0.03523 -2.65592 Item Value Threshold Converged? Maximum Force 0.010138 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.488782 0.001800 NO RMS Displacement 0.094357 0.001200 NO Predicted change in Energy=-2.917895D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:27:48 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.277973 14.207500 -0.064211 2 8 0 21.504863 13.878660 0.704381 3 8 0 18.915204 13.575818 0.383984 4 8 0 19.920211 15.816315 -0.104268 5 6 0 20.668487 16.695375 -0.986603 6 1 0 20.447757 16.400591 -2.016111 7 1 0 21.743318 16.579396 -0.805685 8 6 0 20.318590 18.163923 -0.784482 9 1 0 20.798739 18.725913 -1.594265 10 8 0 18.874243 18.366749 -0.912331 11 6 0 18.348800 18.933693 0.251591 12 1 0 18.011743 19.962502 0.094022 13 7 0 17.120861 18.144848 0.583477 14 6 0 17.138172 16.792479 0.571210 15 1 0 18.041476 16.238982 0.329169 16 7 0 15.949466 16.282269 0.872863 17 6 0 15.100168 17.365731 1.059963 18 6 0 13.690039 17.443873 1.219101 19 8 0 12.847784 16.533460 1.238280 20 7 0 13.277197 18.788265 1.338404 21 1 0 12.281361 18.903072 1.494004 22 6 0 14.100243 19.893277 1.215039 23 7 0 13.534432 21.114440 1.390932 24 1 0 14.125493 21.905121 1.173573 25 1 0 12.538207 21.250126 1.312273 26 7 0 15.388829 19.807174 0.967075 27 6 0 15.841745 18.540936 0.884740 28 6 0 20.710811 18.841809 0.555742 29 1 0 21.541959 18.321419 1.045738 30 6 0 19.409040 18.793048 1.354152 31 1 0 19.303202 17.820782 1.847986 32 1 0 19.361170 19.590072 2.098386 33 8 0 21.014003 20.201155 0.355770 34 78 0 15.803199 14.263811 1.068530 35 7 0 17.484695 14.325012 2.247173 36 7 0 14.020731 14.284931 -0.087091 37 7 0 16.097190 12.176248 1.053305 38 1 0 15.441019 11.613680 0.511929 39 1 0 17.024580 12.096304 0.614652 40 1 0 16.156076 11.755540 1.982536 41 1 0 13.467837 13.431319 -0.014624 42 1 0 13.455568 15.060616 0.316861 43 1 0 14.176339 14.470765 -1.078854 44 1 0 17.625612 15.249312 2.654517 45 1 0 17.459107 13.674213 3.033625 46 1 0 18.367910 14.015212 1.413491 47 15 0 22.479703 20.471240 -0.470471 48 8 0 22.191173 20.482367 -1.947964 49 8 0 23.500845 19.552780 0.136225 50 8 0 22.607364 22.019565 0.098924 51 6 0 23.603050 22.811898 -0.530273 52 1 0 23.525543 23.823791 -0.117298 53 1 0 24.610824 22.423630 -0.326273 54 1 0 23.451580 22.849942 -1.616417 55 8 0 20.387183 13.866526 -1.648447 56 6 0 21.476141 13.070401 -2.134646 57 1 0 22.377073 13.231321 -1.538199 58 1 0 21.207858 12.007772 -2.104685 59 1 0 21.650109 13.369548 -3.171165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1189118 0.0578986 0.0409968 Leave Link 202 at Mon Dec 8 19:27:48 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4624.6220029798 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:27:48 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= 19306 NPrTT= 120500 LenC2= 14905 LenP2D= 49264. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.16D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 559 561 563 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:27:48 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:27:48 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.042370 0.062769 -0.003767 Rot= 0.999999 0.000019 0.000489 0.001007 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30122917467 Leave Link 401 at Mon Dec 8 19:27:50 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.44165568843 DIIS: error= 4.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.44165568843 IErMin= 1 ErrMin= 4.46D-03 ErrMax= 4.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.764 Goal= None Shift= 0.000 GapD= 1.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.72D-04 MaxDP=2.19D-02 OVMax= 2.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-04 CP: 1.00D+00 E= -2465.46574313086 Delta-E= -0.024087442429 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46574313086 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 6.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.436D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.433D-01 0.104D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.13D-05 MaxDP=4.02D-03 DE=-2.41D-02 OVMax= 6.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.66D-05 CP: 1.00D+00 1.07D+00 E= -2465.46572303218 Delta-E= 0.000020098684 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46574313086 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-04 BMatP= 2.27D-04 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01 Coeff-Com: -0.356D-01 0.644D+00 0.392D+00 Coeff-En: 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.743D-02 0.546D+00 0.462D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=4.28D-03 DE= 2.01D-05 OVMax= 6.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 1.08D+00 3.76D-01 E= -2465.46601816284 Delta-E= -0.000295130661 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46601816284 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 6.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-05 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: -0.106D-01 0.145D+00 0.316D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.214D+00 0.786D+00 Coeff: -0.105D-01 0.144D+00 0.315D+00 0.551D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.48D-03 DE=-2.95D-04 OVMax= 2.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.82D-06 CP: 1.00D+00 1.09D+00 5.69D-01 6.74D-01 E= -2465.46609362164 Delta-E= -0.000075458800 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46609362164 IErMin= 5 ErrMin= 4.38D-05 ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 9.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.205D-01 0.147D+00 0.325D+00 0.510D+00 Coeff: -0.262D-02 0.205D-01 0.147D+00 0.325D+00 0.510D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=3.00D-04 DE=-7.55D-05 OVMax= 5.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.09D+00 5.71D-01 7.37D-01 6.74D-01 E= -2465.46609713445 Delta-E= -0.000003512809 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46609713445 IErMin= 6 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 4.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-04-0.102D-01 0.374D-01 0.104D+00 0.296D+00 0.573D+00 Coeff: 0.262D-04-0.102D-01 0.374D-01 0.104D+00 0.296D+00 0.573D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.42D-04 DE=-3.51D-06 OVMax= 2.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.09D+00 5.80D-01 7.48D-01 7.64D-01 CP: 7.06D-01 E= -2465.46609754656 Delta-E= -0.000000412113 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46609754656 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.962D-02 0.647D-02 0.283D-01 0.134D+00 0.381D+00 Coeff-Com: 0.459D+00 Coeff: 0.347D-03-0.962D-02 0.647D-02 0.283D-01 0.134D+00 0.381D+00 Coeff: 0.459D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=5.74D-05 DE=-4.12D-07 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 1.09D+00 5.80D-01 7.55D-01 7.73D-01 CP: 8.10D-01 7.04D-01 E= -2465.46609765455 Delta-E= -0.000000107990 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46609765455 IErMin= 8 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.268D-02-0.333D-02-0.465D-02 0.107D-01 0.739D-01 Coeff-Com: 0.200D+00 0.726D+00 Coeff: 0.152D-03-0.268D-02-0.333D-02-0.465D-02 0.107D-01 0.739D-01 Coeff: 0.200D+00 0.726D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.82D-05 DE=-1.08D-07 OVMax= 4.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.09D+00 5.81D-01 7.58D-01 7.89D-01 CP: 8.39D-01 8.12D-01 9.25D-01 E= -2465.46609766214 Delta-E= -0.000000007589 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46609766214 IErMin= 9 ErrMin= 9.98D-07 ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04 0.124D-03-0.302D-02-0.752D-02-0.167D-01-0.219D-01 Coeff-Com: 0.364D-01 0.416D+00 0.596D+00 Coeff: 0.289D-04 0.124D-03-0.302D-02-0.752D-02-0.167D-01-0.219D-01 Coeff: 0.364D-01 0.416D+00 0.596D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.51D-05 DE=-7.59D-09 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.77D-08 CP: 1.00D+00 1.09D+00 5.81D-01 7.59D-01 7.92D-01 CP: 8.52D-01 8.38D-01 1.05D+00 7.68D-01 E= -2465.46609766361 Delta-E= -0.000000001472 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46609766361 IErMin=10 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-05 0.493D-03-0.119D-02-0.352D-02-0.111D-01-0.235D-01 Coeff-Com: -0.942D-02 0.129D+00 0.340D+00 0.580D+00 Coeff: -0.559D-05 0.493D-03-0.119D-02-0.352D-02-0.111D-01-0.235D-01 Coeff: -0.942D-02 0.129D+00 0.340D+00 0.580D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=4.30D-06 DE=-1.47D-09 OVMax= 5.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.09D+00 5.81D-01 7.59D-01 7.93D-01 CP: 8.56D-01 8.51D-01 1.07D+00 8.48D-01 6.98D-01 E= -2465.46609766373 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46609766373 IErMin=11 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-05 0.280D-03-0.377D-03-0.126D-02-0.474D-02-0.113D-01 Coeff-Com: -0.910D-02 0.329D-01 0.135D+00 0.327D+00 0.532D+00 Coeff: -0.631D-05 0.280D-03-0.377D-03-0.126D-02-0.474D-02-0.113D-01 Coeff: -0.910D-02 0.329D-01 0.135D+00 0.327D+00 0.532D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.01D-06 DE=-1.18D-10 OVMax= 1.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 1.00D+00 1.09D+00 5.81D-01 7.59D-01 7.93D-01 CP: 8.56D-01 8.52D-01 1.08D+00 8.59D-01 7.68D-01 CP: 7.21D-01 E= -2465.46609766392 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46609766392 IErMin=12 ErrMin= 9.13D-08 ErrMax= 9.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05 0.879D-04-0.381D-04-0.196D-03-0.107D-02-0.302D-02 Coeff-Com: -0.375D-02-0.113D-03 0.268D-01 0.101D+00 0.309D+00 0.572D+00 Coeff: -0.285D-05 0.879D-04-0.381D-04-0.196D-03-0.107D-02-0.302D-02 Coeff: -0.375D-02-0.113D-03 0.268D-01 0.101D+00 0.309D+00 0.572D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=3.77D-07 DE=-1.92D-10 OVMax= 5.16D-07 SCF Done: E(RB3LYP) = -2465.46609766 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0386 KE= 2.373865736703D+03 PE=-1.501875198723D+04 EE= 5.554798149881D+03 Leave Link 502 at Mon Dec 8 19:28:22 2025, MaxMem= 4026531840 cpu: 764.4 elap: 31.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:28:22 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= 19306 NPrTT= 120500 LenC2= 14905 LenP2D= 49264. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:28:22 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:28:22 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:28:31 2025, MaxMem= 4026531840 cpu: 207.4 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26590747D+01-5.19810588D+00 1.89595008D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000524338 0.000171518 0.000157241 2 8 0.000099529 -0.000012435 -0.000064830 3 8 0.000444661 0.001240238 0.001548324 4 8 -0.000552342 -0.000564719 0.000189483 5 6 0.001408380 0.000843535 0.000647079 6 1 -0.000307385 -0.000000760 -0.000091313 7 1 -0.000188298 -0.000231977 -0.000127808 8 6 -0.000805320 -0.000316072 0.000020924 9 1 0.000244917 -0.000241488 -0.000080006 10 8 0.000226891 0.000463429 -0.000199140 11 6 0.000328688 -0.000291158 0.001087593 12 1 0.000007732 -0.000036797 0.000108251 13 7 -0.000838650 0.000721494 -0.001130259 14 6 0.000767535 0.001013160 0.000357607 15 1 -0.000536766 -0.000442151 -0.000526569 16 7 -0.001270033 0.000583253 0.000389082 17 6 0.001334720 0.000662148 -0.001169872 18 6 -0.001444050 -0.001497002 0.001328504 19 8 0.000779077 0.001342420 -0.000365002 20 7 0.000098375 0.000541607 -0.000180018 21 1 -0.000038399 0.000157615 0.000111440 22 6 0.000041698 -0.001394818 -0.000328812 23 7 -0.000041117 0.000691791 0.001026837 24 1 0.000033667 0.000366144 -0.000163969 25 1 -0.000398816 0.000154993 -0.000476994 26 7 -0.000128865 -0.000108420 -0.000199294 27 6 -0.000378660 -0.000104226 -0.000278525 28 6 0.000262976 0.000240752 0.000169601 29 1 0.000009007 0.000022005 -0.000070242 30 6 0.000347695 -0.000305934 0.000189305 31 1 0.000010750 0.000070760 0.000214882 32 1 0.000089894 0.000044503 -0.000062475 33 8 -0.000258726 -0.000369199 -0.000710531 34 78 -0.000797226 -0.001275144 0.000490102 35 7 0.003326414 -0.000891472 -0.002400668 36 7 -0.000472332 0.000922411 0.002061289 37 7 0.000316637 0.000027428 0.000849886 38 1 -0.000059455 0.000295431 -0.000703142 39 1 0.001130163 0.000041694 -0.000208222 40 1 -0.000350871 0.000145922 -0.000208275 41 1 -0.000649238 0.000051165 -0.000510526 42 1 0.000376331 -0.001601635 -0.000946507 43 1 0.000842438 0.000193082 -0.000063314 44 1 0.000241773 0.000004296 0.000038542 45 1 -0.000446392 0.000156006 0.000119614 46 1 -0.003202266 -0.000963678 0.001048621 47 15 -0.000643150 -0.000148885 -0.000305700 48 8 0.000064603 -0.000152888 0.000128256 49 8 0.000009054 -0.000235137 0.000152081 50 8 0.000737386 0.000077061 0.000435490 51 6 -0.000256705 0.000378191 -0.000243384 52 1 -0.000018663 0.000017586 0.000069139 53 1 0.000035985 0.000010155 -0.000028272 54 1 -0.000010566 -0.000037968 -0.000021228 55 8 -0.000399917 -0.000541163 -0.000955296 56 6 0.000300816 0.000058407 -0.000120441 57 1 0.000050520 0.000010250 0.000015765 58 1 -0.000063077 -0.000015736 0.000023164 59 1 0.000064639 0.000060414 -0.000037465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326414 RMS 0.000695125 Leave Link 716 at Mon Dec 8 19:28:31 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 0.004521451 RMS 0.000915115 Search for a local minimum. Step number 31 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91511D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 DE= -3.99D-04 DEPred=-2.92D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 3.0380D+00 1.1782D+00 Trust test= 1.37D+00 RLast= 3.93D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 ITU= -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00076 0.00174 0.00443 0.00487 Eigenvalues --- 0.00627 0.00655 0.00670 0.00871 0.00956 Eigenvalues --- 0.01105 0.01196 0.01373 0.01418 0.01642 Eigenvalues --- 0.01713 0.01808 0.01925 0.02075 0.02207 Eigenvalues --- 0.02361 0.02386 0.02637 0.02791 0.02886 Eigenvalues --- 0.03045 0.03150 0.03251 0.03353 0.03405 Eigenvalues --- 0.03576 0.03656 0.03732 0.03882 0.03942 Eigenvalues --- 0.04199 0.04264 0.04672 0.04809 0.04918 Eigenvalues --- 0.05135 0.05375 0.05645 0.05836 0.06079 Eigenvalues --- 0.06295 0.06611 0.06880 0.07352 0.07399 Eigenvalues --- 0.08198 0.08703 0.09774 0.09902 0.10217 Eigenvalues --- 0.10305 0.10534 0.11424 0.11525 0.11840 Eigenvalues --- 0.12628 0.13527 0.13761 0.14071 0.14701 Eigenvalues --- 0.14969 0.15180 0.15374 0.15568 0.15732 Eigenvalues --- 0.15784 0.15876 0.15929 0.15984 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16015 0.16046 0.16083 0.16346 0.16539 Eigenvalues --- 0.16812 0.17038 0.17518 0.17634 0.18245 Eigenvalues --- 0.18792 0.19307 0.20198 0.20615 0.21476 Eigenvalues --- 0.21904 0.23289 0.23538 0.24017 0.24398 Eigenvalues --- 0.24841 0.24924 0.24947 0.24970 0.25001 Eigenvalues --- 0.25064 0.25252 0.25472 0.25970 0.26880 Eigenvalues --- 0.27790 0.28655 0.29110 0.31356 0.33179 Eigenvalues --- 0.33386 0.33560 0.34167 0.34186 0.34217 Eigenvalues --- 0.34287 0.34300 0.34314 0.34373 0.34413 Eigenvalues --- 0.34590 0.34598 0.34726 0.34872 0.35023 Eigenvalues --- 0.35433 0.35969 0.36309 0.36437 0.37746 Eigenvalues --- 0.38389 0.40383 0.41433 0.42180 0.42942 Eigenvalues --- 0.43166 0.43276 0.43330 0.43479 0.43522 Eigenvalues --- 0.43644 0.43734 0.43864 0.43980 0.44298 Eigenvalues --- 0.44538 0.46350 0.47286 0.49327 0.49700 Eigenvalues --- 0.50818 0.52959 0.54849 0.55241 0.58940 Eigenvalues --- 0.61890 0.62897 0.64448 0.65752 0.66429 Eigenvalues --- 0.69893 0.73012 0.93692 1.55146 3.00176 Eigenvalues --- 19.30851 RFO step: Lambda=-9.03203802D-04 EMin= 6.16039848D-04 Quartic linear search produced a step of 0.32983. Iteration 1 RMS(Cart)= 0.13190073 RMS(Int)= 0.00380358 Iteration 2 RMS(Cart)= 0.00818963 RMS(Int)= 0.00059172 Iteration 3 RMS(Cart)= 0.00002483 RMS(Int)= 0.00059155 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00059155 ITry= 1 IFail=0 DXMaxC= 7.16D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80554 0.00005 -0.00066 -0.00202 -0.00268 2.80286 R2 2.96214 -0.00044 0.00126 0.00344 0.00470 2.96683 R3 3.11540 -0.00071 0.00063 0.00159 0.00222 3.11762 R4 3.06927 0.00114 -0.00029 0.00134 0.00105 3.07033 R5 2.74575 -0.00003 0.00131 0.00568 0.00699 2.75274 R6 2.06621 0.00015 -0.00015 -0.00026 -0.00042 2.06580 R7 2.07134 -0.00018 0.00019 0.00044 0.00063 2.07196 R8 2.87829 -0.00082 0.00041 -0.00040 0.00001 2.87831 R9 2.07192 0.00004 0.00021 0.00085 0.00106 2.07298 R10 2.76677 0.00025 0.00011 0.00032 0.00045 2.76722 R11 2.93338 -0.00104 0.00072 0.00099 0.00172 2.93510 R12 2.64037 -0.00022 0.00043 0.00285 0.00329 2.64365 R13 2.06740 -0.00005 0.00002 -0.00018 -0.00016 2.06724 R14 2.82845 0.00111 -0.00044 -0.00152 -0.00196 2.82649 R15 2.90276 0.00091 0.00063 0.00414 0.00475 2.90752 R16 2.55592 0.00101 -0.00022 -0.00114 -0.00137 2.55455 R17 2.59367 -0.00004 -0.00003 0.00158 0.00154 2.59521 R18 2.05355 -0.00010 -0.00012 -0.00086 -0.00099 2.05257 R19 2.51009 0.00152 -0.00051 -0.00119 -0.00170 2.50839 R20 2.62543 0.00061 -0.00070 -0.00298 -0.00366 2.62177 R21 3.84217 0.00282 -0.00006 0.00224 0.00219 3.84435 R22 2.68574 0.00118 -0.00055 0.00057 0.00004 2.68577 R23 2.64680 -0.00027 0.00020 0.00012 0.00035 2.64715 R24 2.34403 -0.00152 0.00022 -0.00076 -0.00054 2.34349 R25 2.66717 0.00040 -0.00045 -0.00078 -0.00124 2.66593 R26 1.91701 0.00007 0.00004 0.00039 0.00043 1.91743 R27 2.61416 -0.00059 0.00007 -0.00009 -0.00004 2.61413 R28 2.56496 0.00131 0.00112 0.00542 0.00654 2.57150 R29 2.48508 -0.00007 -0.00020 0.00015 -0.00006 2.48502 R30 1.91019 0.00034 0.00027 0.00180 0.00207 1.91226 R31 1.90578 0.00045 0.00038 0.00241 0.00279 1.90857 R32 2.54606 0.00010 0.00022 0.00053 0.00077 2.54683 R33 2.07156 -0.00003 0.00006 0.00013 0.00019 2.07175 R34 2.88729 0.00063 0.00007 0.00012 0.00018 2.88748 R35 2.65890 -0.00044 -0.00017 -0.00216 -0.00234 2.65657 R36 2.07041 0.00003 -0.00007 -0.00011 -0.00017 2.07024 R37 2.06268 -0.00001 0.00001 0.00002 0.00003 2.06271 R38 3.22025 -0.00018 -0.00037 -0.00242 -0.00279 3.21746 R39 3.88217 -0.00080 0.00035 0.00167 0.00202 3.88419 R40 4.01454 -0.00038 0.00027 -0.00068 -0.00041 4.01413 R41 3.98395 -0.00036 0.00042 -0.00031 0.00011 3.98407 R42 1.92726 0.00005 -0.00031 -0.00115 -0.00146 1.92580 R43 1.92965 0.00000 -0.00017 -0.00063 -0.00081 1.92885 R44 2.36863 -0.00272 0.00656 0.01466 0.02122 2.38985 R45 1.92678 0.00027 -0.00025 -0.00061 -0.00087 1.92591 R46 1.96774 -0.00176 0.00022 -0.00402 -0.00380 1.96394 R47 1.92932 0.00023 0.00004 0.00094 0.00098 1.93030 R48 1.92727 0.00025 -0.00014 0.00002 -0.00012 1.92715 R49 1.94454 0.00110 0.00104 0.00591 0.00695 1.95150 R50 1.93079 -0.00027 0.00005 -0.00014 -0.00009 1.93070 R51 2.84487 -0.00014 0.00036 0.00106 0.00142 2.84629 R52 2.83735 0.00021 -0.00021 -0.00044 -0.00065 2.83669 R53 3.12681 0.00053 -0.00130 -0.00420 -0.00550 3.12131 R54 2.68253 0.00013 0.00000 0.00020 0.00020 2.68272 R55 2.07051 0.00004 -0.00006 -0.00007 -0.00013 2.07037 R56 2.07696 0.00002 0.00009 0.00034 0.00043 2.07739 R57 2.07363 0.00002 -0.00033 -0.00096 -0.00129 2.07233 R58 2.70966 0.00025 0.00030 0.00150 0.00180 2.71146 R59 2.06432 0.00005 -0.00010 -0.00013 -0.00023 2.06410 R60 2.07186 0.00003 -0.00010 -0.00016 -0.00026 2.07160 R61 2.06502 0.00006 -0.00003 0.00018 0.00015 2.06516 A1 2.07279 -0.00053 0.00060 0.00276 0.00332 2.07611 A2 1.99113 -0.00022 0.00037 0.00152 0.00188 1.99301 A3 1.98548 0.00015 -0.00016 -0.00129 -0.00148 1.98400 A4 1.78395 -0.00194 0.00062 0.00238 0.00301 1.78696 A5 1.82632 0.00175 -0.00287 -0.01049 -0.01337 1.81295 A6 1.76783 0.00096 0.00148 0.00519 0.00667 1.77450 A7 2.08679 0.00128 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-0.00001 -0.00061 -0.00508 -0.00571 -0.03925 D96 3.08204 -0.00003 -0.00301 -0.01450 -0.01754 3.06450 D97 3.09129 0.00035 -0.00391 -0.00742 -0.01139 3.07990 D98 -0.02438 0.00000 -0.00098 0.00246 0.00146 -0.02292 D99 -0.57352 -0.00094 0.00426 0.00760 0.01189 -0.56163 D100 1.46168 -0.00023 0.00455 0.01062 0.01518 1.47686 D101 -2.68838 -0.00029 0.00290 0.00604 0.00896 -2.67942 D102 -2.68211 -0.00051 0.00454 0.00627 0.01084 -2.67128 D103 -0.64691 0.00019 0.00484 0.00929 0.01413 -0.63278 D104 1.48622 0.00013 0.00318 0.00471 0.00790 1.49412 D105 1.46120 -0.00095 0.00502 0.00316 0.00819 1.46939 D106 -2.78679 -0.00024 0.00531 0.00618 0.01149 -2.77530 D107 -0.65366 -0.00030 0.00365 0.00160 0.00526 -0.64840 D108 -1.24162 0.00018 -0.00281 0.01401 0.01119 -1.23044 D109 0.93484 -0.00005 -0.00319 0.00903 0.00584 0.94068 D110 3.10052 0.00040 -0.00382 0.01301 0.00921 3.10973 D111 1.54561 -0.00014 -0.00214 -0.00178 -0.00392 1.54170 D112 -0.78015 0.00026 -0.00167 0.00286 0.00119 -0.77895 D113 -2.77705 0.00018 -0.00297 -0.00223 -0.00521 -2.78226 D114 0.39031 -0.00024 -0.00797 -0.04686 -0.05494 0.33538 D115 2.48016 -0.00020 -0.00618 -0.04122 -0.04773 2.43243 D116 -1.71072 -0.00055 -0.01293 -0.05941 -0.07228 -1.78300 D117 -2.95808 -0.00053 -0.01768 -0.09513 -0.11282 -3.07089 D118 -0.86823 -0.00049 -0.01588 -0.08948 -0.10561 -0.97384 D119 1.22407 -0.00084 -0.02264 -0.10768 -0.13016 1.09391 D120 -2.45756 -0.00053 0.01345 -0.01880 -0.00555 -2.46311 D121 -0.42243 -0.00017 0.00844 -0.01664 -0.00826 -0.43069 D122 1.63914 0.00007 0.01136 -0.02370 -0.01214 1.62699 D123 -0.38443 0.00007 0.01400 -0.01655 -0.00272 -0.38715 D124 1.65070 0.00043 0.00899 -0.01439 -0.00543 1.64527 D125 -2.57092 0.00066 0.01192 -0.02144 -0.00931 -2.58023 D126 1.72289 -0.00103 0.00718 -0.03542 -0.02824 1.69464 D127 -2.52517 -0.00067 0.00217 -0.03326 -0.03095 -2.55612 D128 -0.46360 -0.00044 0.00510 -0.04031 -0.03484 -0.49844 D129 -2.86284 0.00001 0.02001 0.02384 0.04413 -2.81871 D130 -0.81654 0.00009 0.01623 0.02926 0.04563 -0.77091 D131 1.25491 -0.00030 0.01864 0.02051 0.03911 1.29401 D132 0.48156 0.00043 0.02917 0.07054 0.09958 0.58115 D133 2.52787 0.00051 0.02539 0.07596 0.10108 2.62895 D134 -1.68387 0.00012 0.02780 0.06721 0.09455 -1.58931 D135 -3.11937 0.00086 -0.01284 0.07701 0.06444 -3.05493 D136 -1.06310 0.00078 -0.01424 0.06172 0.04771 -1.01539 D137 0.95712 0.00084 -0.01860 0.05751 0.03934 0.99645 D138 0.05508 0.00007 -0.00930 0.08574 0.07677 0.13185 D139 2.11135 -0.00001 -0.01070 0.07046 0.06004 2.17138 D140 -2.15162 0.00006 -0.01506 0.06624 0.05167 -2.09996 D141 -2.94026 0.00044 0.02171 0.07245 0.09416 -2.84610 D142 -1.01115 0.00033 0.02191 0.07258 0.09449 -0.91666 D143 1.42948 0.00038 0.02202 0.07295 0.09496 1.52444 D144 3.06484 0.00002 -0.00837 -0.01726 -0.02563 3.03922 D145 -1.14287 0.00001 -0.00890 -0.01891 -0.02781 -1.17068 D146 0.97782 0.00001 -0.00889 -0.01886 -0.02775 0.95007 D147 -0.55604 0.00004 0.01187 0.03440 0.04627 -0.50977 D148 1.55779 0.00003 0.01153 0.03346 0.04500 1.60279 D149 -2.65592 0.00006 0.01162 0.03418 0.04580 -2.61012 Item Value Threshold Converged? Maximum Force 0.004521 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.715667 0.001800 NO RMS Displacement 0.135427 0.001200 NO Predicted change in Energy=-6.464947D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:28:31 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.237071 14.163864 -0.052153 2 8 0 21.536381 13.801097 0.564372 3 8 0 18.921902 13.516815 0.510429 4 8 0 19.889652 15.775731 0.002060 5 6 0 20.630181 16.664673 -0.883006 6 1 0 20.397812 16.374087 -1.910911 7 1 0 21.704452 16.535315 -0.705856 8 6 0 20.306399 18.139949 -0.686382 9 1 0 20.804122 18.683266 -1.499049 10 8 0 18.867422 18.375714 -0.820862 11 6 0 18.344791 18.969614 0.332928 12 1 0 18.019280 19.999358 0.158655 13 7 0 17.111217 18.190685 0.662649 14 6 0 17.144942 16.839333 0.672749 15 1 0 18.058893 16.292890 0.458598 16 7 0 15.953801 16.315883 0.935677 17 6 0 15.085776 17.388347 1.081194 18 6 0 13.668209 17.444414 1.166710 19 8 0 12.844321 16.517695 1.149380 20 7 0 13.229606 18.782166 1.257574 21 1 0 12.225740 18.882763 1.365600 22 6 0 14.039969 19.898653 1.155663 23 7 0 13.446605 21.113531 1.309664 24 1 0 14.037838 21.896246 1.061091 25 1 0 12.467991 21.224932 1.086166 26 7 0 15.338785 19.831404 0.961172 27 6 0 15.816817 18.572051 0.917823 28 6 0 20.710025 18.827877 0.646373 29 1 0 21.524511 18.291758 1.147487 30 6 0 19.404371 18.832697 1.440090 31 1 0 19.274551 17.878270 1.962001 32 1 0 19.376152 19.649210 2.163947 33 8 0 21.054183 20.171974 0.420062 34 78 0 15.877802 14.289143 1.094127 35 7 0 17.495412 14.402229 2.357188 36 7 0 14.139018 14.241097 -0.125088 37 7 0 16.355943 12.238424 0.990388 38 1 0 15.819734 11.656396 0.347175 39 1 0 17.325384 12.299129 0.639759 40 1 0 16.375872 11.754371 1.889908 41 1 0 13.607189 13.375372 -0.045468 42 1 0 13.541825 15.012577 0.233060 43 1 0 14.315512 14.408609 -1.117152 44 1 0 17.616256 15.335425 2.748450 45 1 0 17.427943 13.767200 3.153439 46 1 0 18.395551 14.047481 1.542784 47 15 0 22.521824 20.382566 -0.416928 48 8 0 22.226691 20.370552 -1.893873 49 8 0 23.514538 19.442324 0.202594 50 8 0 22.696939 21.936547 0.114739 51 6 0 23.625235 22.730613 -0.608513 52 1 0 23.557394 23.751191 -0.215898 53 1 0 24.654043 22.368615 -0.470701 54 1 0 23.390829 22.733717 -1.679794 55 8 0 20.166234 13.865851 -1.647764 56 6 0 21.223583 13.142788 -2.294264 57 1 0 22.176348 13.300642 -1.783988 58 1 0 20.993192 12.071078 -2.304912 59 1 0 21.279837 13.510315 -3.321908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1182456 0.0589712 0.0416075 Leave Link 202 at Mon Dec 8 19:28:31 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4635.4088417034 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:28:31 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= 19306 NPrTT= 120500 LenC2= 14952 LenP2D= 49443. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.30D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:28:31 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:28:31 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.061183 0.084006 0.005277 Rot= 0.999999 0.000228 0.000637 0.001391 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.29353115863 Leave Link 401 at Mon Dec 8 19:28:33 2025, MaxMem= 4026531840 cpu: 34.7 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.41576596077 DIIS: error= 6.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.41576596077 IErMin= 1 ErrMin= 6.93D-03 ErrMax= 6.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-02 BMatP= 3.70D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.817 Goal= None Shift= 0.000 GapD= 1.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.41D-04 MaxDP=2.79D-02 OVMax= 3.02D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.41D-04 CP: 9.99D-01 E= -2465.46553970418 Delta-E= -0.049773743413 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46553970418 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.70D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.329D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.325D-01 0.103D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=7.20D-03 DE=-4.98D-02 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.99D-01 1.06D+00 E= -2465.46518013974 Delta-E= 0.000359564442 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46553970418 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 6.12D-04 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Coeff-Com: -0.334D-01 0.651D+00 0.382D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.545D-02 0.613D+00 0.393D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.47D-05 MaxDP=6.34D-03 DE= 3.60D-04 OVMax= 9.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 9.99D-01 1.08D+00 4.23D-01 E= -2465.46631211116 Delta-E= -0.001131971417 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46631211116 IErMin= 4 ErrMin= 6.27D-04 ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-05 BMatP= 6.12D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: -0.115D-01 0.170D+00 0.219D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.168D-01 0.983D+00 Coeff: -0.114D-01 0.169D+00 0.218D+00 0.625D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.47D-03 DE=-1.13D-03 OVMax= 2.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 9.99D-01 1.08D+00 5.37D-01 7.66D-01 E= -2465.46637281309 Delta-E= -0.000060701933 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46637281309 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 8.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.276D-02 0.207D-01 0.869D-01 0.394D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.102D+00 0.898D+00 Coeff: -0.276D-02 0.207D-01 0.868D-01 0.394D+00 0.501D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=5.94D-04 DE=-6.07D-05 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 9.99D-01 1.08D+00 5.30D-01 8.47D-01 6.31D-01 E= -2465.46638462947 Delta-E= -0.000011816380 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46638462947 IErMin= 6 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03-0.915D-02 0.209D-01 0.136D+00 0.270D+00 0.582D+00 Coeff: -0.158D-03-0.915D-02 0.209D-01 0.136D+00 0.270D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=2.26D-04 DE=-1.18D-05 OVMax= 3.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 9.99D-01 1.08D+00 5.37D-01 8.60D-01 7.24D-01 CP: 7.35D-01 E= -2465.46638539379 Delta-E= -0.000000764323 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46638539379 IErMin= 7 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.961D-02 0.185D-02 0.368D-01 0.115D+00 0.402D+00 Coeff-Com: 0.453D+00 Coeff: 0.292D-03-0.961D-02 0.185D-02 0.368D-01 0.115D+00 0.402D+00 Coeff: 0.453D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=9.97D-05 DE=-7.64D-07 OVMax= 1.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.00D-07 CP: 9.99D-01 1.08D+00 5.38D-01 8.69D-01 7.26D-01 CP: 8.35D-01 6.70D-01 E= -2465.46638569105 Delta-E= -0.000000297253 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46638569105 IErMin= 8 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.295D-02-0.187D-02-0.199D-02 0.132D-01 0.885D-01 Coeff-Com: 0.179D+00 0.726D+00 Coeff: 0.144D-03-0.295D-02-0.187D-02-0.199D-02 0.132D-01 0.885D-01 Coeff: 0.179D+00 0.726D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=4.68D-05 DE=-2.97D-07 OVMax= 6.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 9.99D-01 1.08D+00 5.38D-01 8.71D-01 7.39D-01 CP: 8.65D-01 7.60D-01 9.33D-01 E= -2465.46638570441 Delta-E= -0.000000013364 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46638570441 IErMin= 9 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04 0.780D-04-0.151D-02-0.841D-02-0.144D-01-0.233D-01 Coeff-Com: 0.208D-01 0.444D+00 0.583D+00 Coeff: 0.331D-04 0.780D-04-0.151D-02-0.841D-02-0.144D-01-0.233D-01 Coeff: 0.208D-01 0.444D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.13D-05 DE=-1.34D-08 OVMax= 3.01D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.99D-01 1.08D+00 5.38D-01 8.72D-01 7.42D-01 CP: 8.77D-01 7.84D-01 1.07D+00 7.56D-01 E= -2465.46638570897 Delta-E= -0.000000004561 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46638570897 IErMin=10 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 4.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05 0.490D-03-0.528D-03-0.418D-02-0.977D-02-0.256D-01 Coeff-Com: -0.155D-01 0.136D+00 0.320D+00 0.599D+00 Coeff: -0.225D-05 0.490D-03-0.528D-03-0.418D-02-0.977D-02-0.256D-01 Coeff: -0.155D-01 0.136D+00 0.320D+00 0.599D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=6.18D-06 DE=-4.56D-09 OVMax= 8.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 9.99D-01 1.08D+00 5.39D-01 8.73D-01 7.43D-01 CP: 8.80D-01 7.95D-01 1.10D+00 8.31D-01 7.32D-01 E= -2465.46638570932 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46638570932 IErMin=11 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-05 0.266D-03-0.130D-03-0.139D-02-0.381D-02-0.113D-01 Coeff-Com: -0.102D-01 0.288D-01 0.111D+00 0.312D+00 0.574D+00 Coeff: -0.473D-05 0.266D-03-0.130D-03-0.139D-02-0.381D-02-0.113D-01 Coeff: -0.102D-01 0.288D-01 0.111D+00 0.312D+00 0.574D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.34D-06 DE=-3.51D-10 OVMax= 2.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 9.99D-01 1.08D+00 5.39D-01 8.73D-01 7.43D-01 CP: 8.81D-01 7.97D-01 1.11D+00 8.47D-01 7.91D-01 CP: 8.03D-01 E= -2465.46638570931 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 9.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.46638570932 IErMin=12 ErrMin= 9.72D-08 ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-05 0.763D-04-0.875D-06-0.190D-03-0.743D-03-0.267D-02 Coeff-Com: -0.332D-02-0.199D-02 0.175D-01 0.880D-01 0.309D+00 0.595D+00 Coeff: -0.224D-05 0.763D-04-0.875D-06-0.190D-03-0.743D-03-0.267D-02 Coeff: -0.332D-02-0.199D-02 0.175D-01 0.880D-01 0.309D+00 0.595D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=5.50D-07 DE= 1.09D-11 OVMax= 6.66D-07 SCF Done: E(RB3LYP) = -2465.46638571 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0386 KE= 2.373853267014D+03 PE=-1.503992847603D+04 EE= 5.565199981603D+03 Leave Link 502 at Mon Dec 8 19:29:05 2025, MaxMem= 4026531840 cpu: 773.9 elap: 32.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:29:05 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= 19306 NPrTT= 120500 LenC2= 14952 LenP2D= 49443. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:29:06 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:29:06 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:29:15 2025, MaxMem= 4026531840 cpu: 208.9 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.23597541D+01-4.85144697D+00 1.54553957D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000252997 -0.001365680 -0.000283588 2 8 0.000298018 0.000273482 0.000169852 3 8 -0.000172555 0.004300493 0.005620833 4 8 -0.001034539 -0.000454763 -0.000104440 5 6 0.003086649 0.000597759 0.000633237 6 1 -0.000231765 0.000023586 -0.000217833 7 1 -0.000272592 0.000159575 -0.000912643 8 6 -0.002100934 -0.000426552 0.001476347 9 1 -0.000013558 -0.000456113 -0.000244588 10 8 0.000763761 0.000924534 -0.000802785 11 6 0.001666657 -0.000787845 0.000673637 12 1 -0.000058512 -0.000164059 -0.000060841 13 7 -0.001422733 0.000602591 0.000840624 14 6 0.000480744 0.001137382 -0.000464949 15 1 -0.000461647 -0.000537713 -0.000459205 16 7 -0.001704398 0.000895963 0.001218728 17 6 0.001689193 0.001180994 -0.001612001 18 6 -0.002353815 -0.003245960 0.001882805 19 8 0.001715638 0.001543896 -0.000949808 20 7 0.000054504 0.001064826 -0.000623739 21 1 0.000111880 0.000356768 0.000375524 22 6 0.001144683 -0.002921800 0.000016898 23 7 -0.000630082 0.001806440 -0.000791073 24 1 0.000322768 0.000676244 0.000568995 25 1 -0.000782361 0.000131841 0.000077212 26 7 -0.000840062 0.000408877 0.000144654 27 6 -0.000463597 -0.000079060 -0.001066333 28 6 0.000201412 -0.000392284 -0.000715917 29 1 -0.000093168 0.000108450 0.000202110 30 6 -0.000323805 -0.000388385 0.000130685 31 1 -0.000160075 -0.000140776 0.000295344 32 1 0.000015290 0.000091938 -0.000184111 33 8 -0.000849391 0.000281258 -0.000010658 34 78 -0.001245250 -0.001702341 0.000016651 35 7 0.008941283 -0.004636737 -0.009076736 36 7 -0.000456018 0.003007472 0.000733104 37 7 -0.002826793 -0.001125952 0.002077167 38 1 -0.000580795 0.000614465 -0.000401540 39 1 0.003454050 0.000304346 -0.001167580 40 1 -0.000618241 -0.000115013 -0.000356419 41 1 -0.000845972 -0.000211001 -0.000255771 42 1 -0.000005673 -0.001821015 0.000328959 43 1 0.001359917 -0.000448929 0.000174914 44 1 0.000998462 0.000327843 -0.000570435 45 1 -0.000193352 -0.000146833 0.000115386 46 1 -0.006490671 0.000626699 0.005027166 47 15 0.000005464 -0.000724803 -0.001399682 48 8 -0.000011490 0.000015096 0.000281013 49 8 0.000115007 -0.000222840 0.000454237 50 8 0.000851973 0.000742293 0.000942155 51 6 -0.000257835 0.000189050 -0.000239317 52 1 -0.000013668 0.000034101 0.000063348 53 1 -0.000002181 0.000092102 -0.000119736 54 1 0.000119254 0.000014070 -0.000123982 55 8 -0.000540664 -0.000401012 -0.001401604 56 6 0.000558838 0.000266832 -0.000064395 57 1 0.000043857 -0.000054077 0.000017808 58 1 -0.000204049 0.000079937 0.000144098 59 1 0.000009942 0.000090339 -0.000021783 ------------------------------------------------------------------- Cartesian Forces: Max 0.009076736 RMS 0.001600264 Leave Link 716 at Mon Dec 8 19:29:15 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 0.023006732 RMS 0.003217979 Search for a local minimum. Step number 32 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32180D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -2.88D-04 DEPred=-6.46D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 5.25D-01 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 ITU= 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00107 0.00372 0.00452 0.00525 Eigenvalues --- 0.00640 0.00652 0.00676 0.00899 0.00964 Eigenvalues --- 0.01076 0.01182 0.01389 0.01426 0.01645 Eigenvalues --- 0.01718 0.01812 0.01926 0.02074 0.02208 Eigenvalues --- 0.02340 0.02388 0.02660 0.02788 0.02899 Eigenvalues --- 0.03040 0.03112 0.03271 0.03340 0.03418 Eigenvalues --- 0.03614 0.03702 0.03753 0.03888 0.04093 Eigenvalues --- 0.04205 0.04263 0.04686 0.04793 0.04928 Eigenvalues --- 0.05260 0.05445 0.05646 0.05841 0.06123 Eigenvalues --- 0.06311 0.06658 0.06901 0.07382 0.07461 Eigenvalues --- 0.08216 0.08821 0.09783 0.09907 0.10225 Eigenvalues --- 0.10295 0.10574 0.11260 0.11611 0.11871 Eigenvalues --- 0.12621 0.13441 0.13872 0.14146 0.14637 Eigenvalues --- 0.14940 0.14951 0.15273 0.15536 0.15585 Eigenvalues --- 0.15742 0.15833 0.15877 0.15978 0.15988 Eigenvalues --- 0.15999 0.15999 0.16001 0.16002 0.16006 Eigenvalues --- 0.16008 0.16044 0.16077 0.16317 0.16462 Eigenvalues --- 0.16925 0.17160 0.17488 0.17525 0.18727 Eigenvalues --- 0.18868 0.19448 0.20195 0.20621 0.21490 Eigenvalues --- 0.21959 0.23288 0.23520 0.23960 0.24299 Eigenvalues --- 0.24799 0.24897 0.24938 0.24975 0.24997 Eigenvalues --- 0.25059 0.25209 0.25446 0.25871 0.26902 Eigenvalues --- 0.27739 0.28665 0.29142 0.31352 0.33109 Eigenvalues --- 0.33243 0.33486 0.34169 0.34186 0.34208 Eigenvalues --- 0.34283 0.34303 0.34314 0.34372 0.34413 Eigenvalues --- 0.34592 0.34598 0.34726 0.34868 0.35025 Eigenvalues --- 0.35350 0.35927 0.36290 0.36410 0.37585 Eigenvalues --- 0.38427 0.40298 0.40987 0.42077 0.42867 Eigenvalues --- 0.43172 0.43256 0.43328 0.43480 0.43517 Eigenvalues --- 0.43650 0.43752 0.43962 0.44011 0.44298 Eigenvalues --- 0.44557 0.46127 0.47215 0.49300 0.49703 Eigenvalues --- 0.50767 0.52841 0.54421 0.55155 0.58908 Eigenvalues --- 0.61715 0.62876 0.64674 0.65784 0.66448 Eigenvalues --- 0.69847 0.72767 0.93693 1.50417 3.06698 Eigenvalues --- 19.86745 RFO step: Lambda=-1.26654312D-03 EMin= 5.96728450D-04 Quartic linear search produced a step of -0.30457. Iteration 1 RMS(Cart)= 0.05733121 RMS(Int)= 0.00096962 Iteration 2 RMS(Cart)= 0.00114335 RMS(Int)= 0.00016520 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00016520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016520 ITry= 1 IFail=0 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80286 0.00026 0.00082 -0.00071 0.00011 2.80297 R2 2.96683 0.00039 -0.00143 -0.00009 -0.00152 2.96532 R3 3.11762 -0.00320 -0.00068 -0.00164 -0.00232 3.11530 R4 3.07033 0.00131 -0.00032 0.00240 0.00208 3.07241 R5 2.75274 0.00121 -0.00213 0.00288 0.00075 2.75349 R6 2.06580 0.00025 0.00013 0.00067 0.00079 2.06659 R7 2.07196 -0.00043 -0.00019 -0.00063 -0.00082 2.07114 R8 2.87831 -0.00349 -0.00000 -0.00139 -0.00139 2.87691 R9 2.07298 -0.00005 -0.00032 0.00059 0.00027 2.07325 R10 2.76722 -0.00052 -0.00014 -0.00130 -0.00145 2.76577 R11 2.93510 -0.00289 -0.00052 -0.00029 -0.00082 2.93428 R12 2.64365 -0.00242 -0.00100 0.00288 0.00188 2.64553 R13 2.06724 -0.00013 0.00005 -0.00020 -0.00015 2.06710 R14 2.82649 0.00164 0.00060 0.00072 0.00132 2.82780 R15 2.90752 0.00026 -0.00145 0.00269 0.00126 2.90878 R16 2.55455 0.00317 0.00042 0.00075 0.00116 2.55571 R17 2.59521 -0.00051 -0.00047 0.00149 0.00102 2.59623 R18 2.05257 -0.00003 0.00030 -0.00035 -0.00005 2.05252 R19 2.50839 0.00144 0.00052 0.00294 0.00346 2.51185 R20 2.62177 0.00071 0.00112 -0.00159 -0.00047 2.62130 R21 3.84435 0.00507 -0.00067 0.02264 0.02198 3.86633 R22 2.68577 0.00097 -0.00001 0.00361 0.00361 2.68938 R23 2.64715 -0.00062 -0.00011 -0.00136 -0.00146 2.64568 R24 2.34349 -0.00228 0.00017 -0.00261 -0.00245 2.34104 R25 2.66593 0.00107 0.00038 0.00135 0.00174 2.66767 R26 1.91743 -0.00004 -0.00013 0.00040 0.00027 1.91771 R27 2.61413 -0.00054 0.00001 -0.00153 -0.00151 2.61261 R28 2.57150 0.00279 -0.00199 0.00484 0.00285 2.57435 R29 2.48502 -0.00049 0.00002 0.00007 0.00008 2.48510 R30 1.91226 0.00057 -0.00063 0.00178 0.00115 1.91340 R31 1.90857 0.00076 -0.00085 0.00236 0.00151 1.91008 R32 2.54683 0.00054 -0.00023 -0.00009 -0.00034 2.54649 R33 2.07175 -0.00003 -0.00006 -0.00033 -0.00039 2.07136 R34 2.88748 0.00068 -0.00006 0.00025 0.00020 2.88768 R35 2.65657 0.00042 0.00071 0.00016 0.00088 2.65744 R36 2.07024 0.00028 0.00005 -0.00050 -0.00045 2.06979 R37 2.06271 -0.00005 -0.00001 0.00021 0.00020 2.06291 R38 3.21746 0.00078 0.00085 -0.00464 -0.00379 3.21367 R39 3.88419 -0.00042 -0.00062 0.00719 0.00658 3.89077 R40 4.01413 -0.00062 0.00013 -0.00318 -0.00305 4.01108 R41 3.98407 0.00010 -0.00003 0.00058 0.00054 3.98460 R42 1.92580 0.00020 0.00044 -0.00018 0.00026 1.92606 R43 1.92885 0.00019 0.00025 -0.00041 -0.00017 1.92868 R44 2.38985 -0.00803 -0.00646 -0.01019 -0.01665 2.37320 R45 1.92591 0.00060 0.00026 0.00020 0.00047 1.92637 R46 1.96394 -0.00124 0.00116 -0.00751 -0.00635 1.95759 R47 1.93030 -0.00001 -0.00030 0.00139 0.00109 1.93139 R48 1.92715 0.00021 0.00004 0.00055 0.00059 1.92774 R49 1.95150 0.00366 -0.00212 0.00795 0.00583 1.95733 R50 1.93070 -0.00027 0.00003 -0.00023 -0.00020 1.93050 R51 2.84629 -0.00027 -0.00043 0.00067 0.00024 2.84653 R52 2.83669 0.00040 0.00020 0.00060 0.00080 2.83749 R53 3.12131 0.00125 0.00168 -0.00310 -0.00143 3.11988 R54 2.68272 0.00030 -0.00006 0.00050 0.00044 2.68316 R55 2.07037 0.00006 0.00004 -0.00009 -0.00005 2.07032 R56 2.07739 -0.00005 -0.00013 -0.00013 -0.00026 2.07714 R57 2.07233 0.00010 0.00039 -0.00031 0.00009 2.07242 R58 2.71146 0.00007 -0.00055 0.00160 0.00106 2.71251 R59 2.06410 0.00004 0.00007 0.00015 0.00022 2.06432 R60 2.07160 -0.00004 0.00008 -0.00008 -0.00000 2.07160 R61 2.06516 0.00005 -0.00004 0.00021 0.00017 2.06533 A1 2.07611 -0.00102 -0.00101 0.00293 0.00193 2.07804 A2 1.99301 -0.00039 -0.00057 0.00325 0.00268 1.99569 A3 1.98400 0.00098 0.00045 -0.00105 -0.00060 1.98341 A4 1.78696 -0.00863 -0.00092 -0.00263 -0.00355 1.78341 A5 1.81295 0.00663 0.00407 -0.00523 -0.00116 1.81179 A6 1.77450 0.00273 -0.00203 0.00204 0.00001 1.77451 A7 2.05919 0.01944 0.00841 -0.00781 0.00060 2.05979 A8 1.87658 0.01015 0.00117 -0.00355 -0.00237 1.87421 A9 1.90490 0.00452 0.00414 -0.00430 -0.00017 1.90473 A10 1.98731 -0.02301 -0.00668 0.00909 0.00240 1.98971 A11 1.90586 -0.00217 -0.00128 0.00160 0.00032 1.90618 A12 1.91099 0.00632 0.00157 -0.00332 -0.00174 1.90925 A13 1.87727 0.00456 0.00118 0.00035 0.00151 1.87877 A14 1.86256 0.00651 0.00253 -0.00474 -0.00222 1.86034 A15 1.93155 0.00373 -0.00142 0.00572 0.00432 1.93587 A16 2.07662 -0.01377 -0.00241 -0.00025 -0.00265 2.07396 A17 1.87348 -0.00373 -0.00050 0.00071 0.00021 1.87369 A18 1.87382 0.00357 0.00153 0.00043 0.00196 1.87578 A19 1.83678 0.00408 0.00041 -0.00178 -0.00137 1.83541 A20 1.93876 -0.00263 -0.00172 0.00102 -0.00071 1.93805 A21 1.95994 0.00528 -0.00064 -0.00101 -0.00166 1.95827 A22 1.84298 -0.00854 0.00334 -0.00445 -0.00114 1.84184 A23 1.87384 -0.00013 0.00089 0.00029 0.00118 1.87502 A24 1.85451 -0.00066 -0.00162 -0.00080 -0.00241 1.85210 A25 1.98594 -0.00485 -0.00040 -0.00487 -0.00526 1.98068 A26 1.94228 0.00886 -0.00136 0.01115 0.00980 1.95209 A27 2.09632 -0.00099 0.00452 0.00073 0.00527 2.10159 A28 2.30998 0.00080 -0.00513 0.00103 -0.00407 2.30591 A29 1.87520 0.00006 0.00088 -0.00219 -0.00130 1.87390 A30 2.12051 0.00061 -0.00018 0.00660 0.00642 2.12693 A31 1.95337 0.00000 -0.00090 0.00097 0.00006 1.95342 A32 2.20898 -0.00068 0.00118 -0.00800 -0.00682 2.20217 A33 1.85186 -0.00176 0.00023 -0.00102 -0.00078 1.85108 A34 2.02843 0.00575 0.00880 -0.00388 0.00494 2.03337 A35 2.40176 -0.00399 -0.00947 0.00559 -0.00383 2.39793 A36 2.29274 -0.00231 0.00148 -0.00044 0.00103 2.29377 A37 1.89069 0.00229 -0.00020 0.00095 0.00074 1.89142 A38 2.08771 -0.00034 -0.00035 0.00044 0.00010 2.08781 A39 2.25534 -0.00035 0.00109 -0.00034 0.00069 2.25603 A40 1.92984 -0.00007 0.00022 -0.00051 -0.00032 1.92952 A41 2.09782 0.00040 -0.00133 0.00053 -0.00086 2.09697 A42 1.99157 0.00040 -0.00019 0.00085 0.00066 1.99223 A43 2.18764 -0.00007 0.00031 -0.00008 0.00025 2.18789 A44 2.10296 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-2.61012 0.00001 -0.01395 0.01757 0.00362 -2.60650 Item Value Threshold Converged? Maximum Force 0.023007 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.342656 0.001800 NO RMS Displacement 0.057320 0.001200 NO Predicted change in Energy=-7.795370D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:29:15 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.279110 14.169237 -0.004761 2 8 0 21.575596 13.832771 0.632420 3 8 0 18.964749 13.515907 0.550159 4 8 0 19.906474 15.774935 0.019398 5 6 0 20.638634 16.661030 -0.876078 6 1 0 20.401463 16.359382 -1.900139 7 1 0 21.713912 16.537633 -0.703541 8 6 0 20.308343 18.136001 -0.694258 9 1 0 20.799293 18.670660 -1.516922 10 8 0 18.868827 18.368483 -0.820034 11 6 0 18.352087 18.960255 0.338700 12 1 0 18.023715 19.989287 0.166090 13 7 0 17.118651 18.180772 0.670781 14 6 0 17.143416 16.828577 0.673833 15 1 0 18.047732 16.271149 0.447553 16 7 0 15.947283 16.310899 0.934764 17 6 0 15.088561 17.388900 1.091748 18 6 0 13.671038 17.455663 1.199241 19 8 0 12.838720 16.538473 1.172805 20 7 0 13.244458 18.797396 1.302145 21 1 0 12.242589 18.906496 1.421258 22 6 0 14.062502 19.907138 1.198795 23 7 0 13.480356 21.127519 1.364934 24 1 0 14.075266 21.908575 1.117448 25 1 0 12.500077 21.249023 1.150580 26 7 0 15.358578 19.830154 0.989886 27 6 0 15.826843 18.567852 0.933280 28 6 0 20.718965 18.837694 0.628638 29 1 0 21.545170 18.315007 1.124276 30 6 0 19.422551 18.834125 1.437568 31 1 0 19.306530 17.882059 1.966494 32 1 0 19.395707 19.654998 2.156693 33 8 0 21.045473 20.184076 0.387373 34 78 0 15.843770 14.271743 1.065683 35 7 0 17.460407 14.325529 2.339529 36 7 0 14.119099 14.280746 -0.171547 37 7 0 16.272298 12.211192 0.937134 38 1 0 15.773099 11.676888 0.225831 39 1 0 17.270747 12.245777 0.663760 40 1 0 16.194547 11.694851 1.815181 41 1 0 13.578164 13.416840 -0.156831 42 1 0 13.517908 15.035684 0.204958 43 1 0 14.326977 14.500233 -1.147861 44 1 0 17.595586 15.246216 2.755328 45 1 0 17.366756 13.674196 3.119686 46 1 0 18.374171 13.990061 1.546032 47 15 0 22.501343 20.408203 -0.462486 48 8 0 22.191450 20.397526 -1.936543 49 8 0 23.507075 19.471144 0.141694 50 8 0 22.676463 21.960536 0.071640 51 6 0 23.588998 22.766833 -0.658558 52 1 0 23.526884 23.781175 -0.249268 53 1 0 24.620703 22.404525 -0.546757 54 1 0 23.332740 22.784764 -1.724725 55 8 0 20.231525 13.844457 -1.597130 56 6 0 21.304707 13.120413 -2.217140 57 1 0 22.248328 13.294022 -1.694882 58 1 0 21.083572 12.046703 -2.215675 59 1 0 21.373910 13.474129 -3.248926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1178899 0.0586166 0.0413156 Leave Link 202 at Mon Dec 8 19:29:15 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4627.3706299103 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:29:15 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= 19306 NPrTT= 120500 LenC2= 14942 LenP2D= 49349. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.24D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:29:15 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:29:15 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.020503 -0.033526 0.019427 Rot= 1.000000 0.000391 -0.000032 -0.000456 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.29754506653 Leave Link 401 at Mon Dec 8 19:29:17 2025, MaxMem= 4026531840 cpu: 34.6 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46005495412 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46005495412 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 6.07D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.795 Goal= None Shift= 0.000 GapD= 1.795 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.88D-04 MaxDP=1.32D-02 OVMax= 1.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 E= -2465.46688584373 Delta-E= -0.006830889612 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46688584373 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 6.07D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.259D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.258D-01 0.103D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=2.49D-03 DE=-6.83D-03 OVMax= 2.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 1.07D+00 E= -2465.46686402635 Delta-E= 0.000021817384 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46688584373 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 8.83D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.279D-01 0.638D+00 0.390D+00 Coeff-En: 0.000D+00 0.549D+00 0.451D+00 Coeff: -0.927D-02 0.578D+00 0.431D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=1.87D-03 DE= 2.18D-05 OVMax= 2.26D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 1.10D+00 4.55D-01 E= -2465.46700694047 Delta-E= -0.000142914121 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46700694047 IErMin= 4 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 8.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.991D-02 0.168D+00 0.257D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.786D-01 0.921D+00 Coeff: -0.989D-02 0.167D+00 0.257D+00 0.586D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=6.39D-04 DE=-1.43D-04 OVMax= 7.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.47D-06 CP: 1.00D+00 1.11D+00 5.54D-01 7.25D-01 E= -2465.46702183000 Delta-E= -0.000014889531 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46702183000 IErMin= 5 ErrMin= 7.55D-05 ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02-0.133D-02 0.875D-01 0.338D+00 0.577D+00 Coeff: -0.142D-02-0.133D-02 0.875D-01 0.338D+00 0.577D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=2.56D-04 DE=-1.49D-05 OVMax= 3.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.11D+00 5.71D-01 8.41D-01 8.12D-01 E= -2465.46702316521 Delta-E= -0.000001335211 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46702316521 IErMin= 6 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.225D-01 0.211D-01 0.134D+00 0.354D+00 0.513D+00 Coeff: 0.379D-03-0.225D-01 0.211D-01 0.134D+00 0.354D+00 0.513D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.07D-04 DE=-1.34D-06 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.26D-07 CP: 1.00D+00 1.11D+00 5.81D-01 8.66D-01 8.64D-01 CP: 6.58D-01 E= -2465.46702340755 Delta-E= -0.000000242337 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46702340755 IErMin= 7 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.118D-01-0.977D-05 0.277D-01 0.113D+00 0.269D+00 Coeff-Com: 0.602D+00 Coeff: 0.373D-03-0.118D-01-0.977D-05 0.277D-01 0.113D+00 0.269D+00 Coeff: 0.602D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=4.58D-05 DE=-2.42D-07 OVMax= 6.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 1.11D+00 5.83D-01 8.78D-01 8.86D-01 CP: 7.74D-01 8.52D-01 E= -2465.46702343324 Delta-E= -0.000000025694 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46702343324 IErMin= 8 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.181D-02-0.524D-02-0.161D-01-0.177D-01 0.411D-01 Coeff-Com: 0.390D+00 0.609D+00 Coeff: 0.144D-03-0.181D-02-0.524D-02-0.161D-01-0.177D-01 0.411D-01 Coeff: 0.390D+00 0.609D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=2.93D-05 DE=-2.57D-08 OVMax= 4.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.11D+00 5.84D-01 8.83D-01 9.09D-01 CP: 7.96D-01 1.00D+00 7.19D-01 E= -2465.46702344201 Delta-E= -0.000000008772 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46702344201 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 7.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04 0.892D-03-0.292D-02-0.135D-01-0.276D-01-0.185D-01 Coeff-Com: 0.125D+00 0.337D+00 0.599D+00 Coeff: 0.221D-04 0.892D-03-0.292D-02-0.135D-01-0.276D-01-0.185D-01 Coeff: 0.125D+00 0.337D+00 0.599D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.31D-08 MaxDP=9.11D-06 DE=-8.77D-09 OVMax= 1.39D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.11D+00 5.84D-01 8.85D-01 9.12D-01 CP: 8.10D-01 1.03D+00 8.21D-01 6.92D-01 E= -2465.46702344250 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46702344250 IErMin=10 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-05 0.818D-03-0.122D-02-0.667D-02-0.157D-01-0.173D-01 Coeff-Com: 0.305D-01 0.141D+00 0.396D+00 0.472D+00 Coeff: -0.343D-05 0.818D-03-0.122D-02-0.667D-02-0.157D-01-0.173D-01 Coeff: 0.305D-01 0.141D+00 0.396D+00 0.472D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.12D-06 DE=-4.89D-10 OVMax= 3.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.11D+00 5.84D-01 8.86D-01 9.12D-01 CP: 8.12D-01 1.05D+00 8.25D-01 7.44D-01 5.30D-01 E= -2465.46702344281 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 8.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46702344281 IErMin=11 ErrMin= 8.16D-08 ErrMax= 8.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05 0.384D-03-0.441D-03-0.261D-02-0.643D-02-0.800D-02 Coeff-Com: 0.678D-02 0.507D-01 0.170D+00 0.255D+00 0.535D+00 Coeff: -0.364D-05 0.384D-03-0.441D-03-0.261D-02-0.643D-02-0.800D-02 Coeff: 0.678D-02 0.507D-01 0.170D+00 0.255D+00 0.535D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=6.52D-07 DE=-3.05D-10 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -2465.46702344 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0386 KE= 2.373826053277D+03 PE=-1.502395135166D+04 EE= 5.557287645034D+03 Leave Link 502 at Mon Dec 8 19:29:46 2025, MaxMem= 4026531840 cpu: 703.8 elap: 29.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:29:46 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= 19306 NPrTT= 120500 LenC2= 14942 LenP2D= 49349. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:29:47 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:29:47 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:29:55 2025, MaxMem= 4026531840 cpu: 207.9 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.24834968D+01-4.96781738D+00 1.55962477D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001633624 -0.001706294 0.000743316 2 8 0.000285125 0.000406551 0.000046365 3 8 -0.000621388 0.000254146 0.001781729 4 8 -0.000635590 0.000958106 -0.000345261 5 6 0.002090308 -0.000434189 0.000036378 6 1 0.000068866 0.000015094 -0.000083827 7 1 -0.000007280 0.000360226 -0.000924759 8 6 -0.001414264 -0.000023252 0.002021769 9 1 -0.000229448 -0.000200662 -0.000040599 10 8 0.000591155 0.000624909 -0.000381786 11 6 0.001747505 -0.000522441 -0.000024849 12 1 -0.000182881 -0.000159045 -0.000205643 13 7 -0.000952553 -0.000470914 0.001610144 14 6 -0.000784876 -0.000285659 -0.001036063 15 1 0.000225543 0.000070934 0.000096568 16 7 -0.000053936 -0.001299845 0.001708073 17 6 0.000404902 0.000824013 -0.000642324 18 6 -0.001073534 -0.001903653 -0.000802749 19 8 0.001129786 0.000200312 -0.000066651 20 7 -0.000033202 0.000626710 -0.000062897 21 1 0.000240750 0.000194410 0.000346004 22 6 0.001236109 -0.001455574 -0.000230199 23 7 -0.000650941 0.001292687 -0.000950590 24 1 0.000204529 0.000017921 0.000604103 25 1 -0.000100706 -0.000084694 0.000232096 26 7 -0.000979094 0.000823647 0.000346124 27 6 -0.000181500 0.000270079 -0.000623902 28 6 0.000509490 -0.000268369 -0.000880379 29 1 -0.000029995 0.000090450 0.000188313 30 6 -0.001031119 -0.000552013 -0.000182653 31 1 -0.000299049 -0.000418001 0.000109099 32 1 -0.000086994 0.000027945 -0.000231888 33 8 -0.001495522 0.000477710 0.000786652 34 78 0.000436676 0.001203295 0.000397753 35 7 0.003938991 -0.002498724 -0.006241069 36 7 0.000393873 0.001921634 -0.001408607 37 7 0.001234136 0.000199928 0.000851951 38 1 -0.000331120 0.000664466 -0.000231485 39 1 -0.000166377 -0.000380905 -0.000269967 40 1 0.000029293 -0.000088412 -0.000311061 41 1 -0.000387642 -0.000266022 0.000087141 42 1 -0.000837012 -0.000076743 0.001523024 43 1 0.000741469 -0.000652288 0.000331636 44 1 0.000374914 0.000564593 -0.000458675 45 1 -0.000051067 -0.000056774 0.000467348 46 1 -0.002778287 0.001845236 0.003895989 47 15 0.001124313 -0.001752352 -0.002632612 48 8 -0.000131135 0.000314285 0.000485305 49 8 -0.000097425 0.000001071 0.000649852 50 8 0.000593120 0.001285111 0.001309705 51 6 -0.000624936 -0.000322723 -0.000230978 52 1 0.000025794 0.000042727 0.000014509 53 1 0.000053280 0.000122348 -0.000115820 54 1 0.000175496 0.000015364 -0.000127332 55 8 -0.000053832 -0.000550804 -0.001214921 56 6 0.000390994 0.000715017 0.000145270 57 1 -0.000027914 -0.000092419 0.000012987 58 1 -0.000267524 0.000089436 0.000151507 59 1 -0.000014654 0.000002410 -0.000021164 ------------------------------------------------------------------- Cartesian Forces: Max 0.006241069 RMS 0.001018970 Leave Link 716 at Mon Dec 8 19:29:55 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 0.010038213 RMS 0.001530172 Search for a local minimum. Step number 33 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15302D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 DE= -6.38D-04 DEPred=-7.80D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 3.0380D+00 1.0321D+00 Trust test= 8.18D-01 RLast= 3.44D-01 DXMaxT set to 1.81D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 ITU= 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00115 0.00389 0.00448 0.00511 Eigenvalues --- 0.00629 0.00664 0.00676 0.00897 0.00962 Eigenvalues --- 0.01107 0.01196 0.01389 0.01426 0.01637 Eigenvalues --- 0.01716 0.01809 0.01923 0.02081 0.02209 Eigenvalues --- 0.02323 0.02390 0.02658 0.02789 0.02941 Eigenvalues --- 0.03020 0.03083 0.03282 0.03386 0.03463 Eigenvalues --- 0.03620 0.03693 0.03749 0.03892 0.04024 Eigenvalues --- 0.04197 0.04278 0.04695 0.04782 0.04964 Eigenvalues --- 0.05153 0.05429 0.05657 0.05837 0.06115 Eigenvalues --- 0.06286 0.06638 0.06893 0.07344 0.07429 Eigenvalues --- 0.08189 0.08834 0.09788 0.09907 0.10231 Eigenvalues --- 0.10298 0.10526 0.11344 0.11695 0.11980 Eigenvalues --- 0.12319 0.12946 0.13768 0.14120 0.14601 Eigenvalues --- 0.14898 0.15201 0.15240 0.15586 0.15689 Eigenvalues --- 0.15754 0.15895 0.15926 0.15955 0.15990 Eigenvalues --- 0.15999 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16010 0.16045 0.16091 0.16231 0.16522 Eigenvalues --- 0.16892 0.17209 0.17444 0.17580 0.18657 Eigenvalues --- 0.19099 0.19531 0.20188 0.20650 0.21566 Eigenvalues --- 0.21941 0.23295 0.23529 0.24004 0.24283 Eigenvalues --- 0.24832 0.24902 0.24938 0.24968 0.24988 Eigenvalues --- 0.25056 0.25229 0.25451 0.26078 0.27084 Eigenvalues --- 0.27741 0.28744 0.29269 0.31378 0.33003 Eigenvalues --- 0.33252 0.33394 0.34147 0.34181 0.34197 Eigenvalues --- 0.34275 0.34290 0.34314 0.34370 0.34418 Eigenvalues --- 0.34585 0.34600 0.34726 0.34869 0.35022 Eigenvalues --- 0.35372 0.35652 0.36083 0.36569 0.37295 Eigenvalues --- 0.38147 0.40308 0.40840 0.42074 0.42873 Eigenvalues --- 0.43201 0.43229 0.43329 0.43485 0.43530 Eigenvalues --- 0.43645 0.43774 0.43944 0.44030 0.44297 Eigenvalues --- 0.44489 0.45214 0.47202 0.49257 0.49710 Eigenvalues --- 0.50742 0.52670 0.54040 0.55115 0.58920 Eigenvalues --- 0.61381 0.62871 0.65157 0.65864 0.66563 Eigenvalues --- 0.70271 0.73770 0.93508 1.53335 3.20985 Eigenvalues --- 18.82128 RFO step: Lambda=-7.00771084D-04 EMin= 6.60769855D-04 Quartic linear search produced a step of -0.09037. Iteration 1 RMS(Cart)= 0.03119379 RMS(Int)= 0.00031077 Iteration 2 RMS(Cart)= 0.00046244 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002464 ITry= 1 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80297 0.00018 -0.00001 -0.00036 -0.00037 2.80260 R2 2.96532 0.00104 0.00014 0.00017 0.00031 2.96563 R3 3.11530 0.00039 0.00021 -0.00085 -0.00064 3.11467 R4 3.07241 0.00088 -0.00019 0.00249 0.00231 3.07472 R5 2.75349 0.00205 -0.00007 0.00172 0.00165 2.75514 R6 2.06659 0.00006 -0.00007 0.00101 0.00093 2.06752 R7 2.07114 -0.00019 0.00007 -0.00118 -0.00111 2.07003 R8 2.87691 -0.00015 0.00013 -0.00105 -0.00092 2.87599 R9 2.07325 -0.00017 -0.00002 -0.00009 -0.00012 2.07314 R10 2.76577 -0.00163 0.00013 -0.00239 -0.00225 2.76352 R11 2.93428 -0.00045 0.00007 -0.00156 -0.00148 2.93279 R12 2.64553 -0.00181 -0.00017 -0.00017 -0.00034 2.64519 R13 2.06710 -0.00006 0.00001 -0.00033 -0.00031 2.06678 R14 2.82780 -0.00182 -0.00012 0.00073 0.00061 2.82841 R15 2.90878 -0.00138 -0.00011 -0.00283 -0.00295 2.90583 R16 2.55571 -0.00266 -0.00010 -0.00166 -0.00178 2.55393 R17 2.59623 0.00038 -0.00009 0.00059 0.00050 2.59673 R18 2.05252 0.00013 0.00000 0.00076 0.00076 2.05328 R19 2.51185 -0.00456 -0.00031 -0.00158 -0.00190 2.50996 R20 2.62130 0.00067 0.00004 0.00197 0.00203 2.62332 R21 3.86633 -0.00257 -0.00199 -0.00569 -0.00768 3.85866 R22 2.68938 -0.00062 -0.00033 0.00214 0.00181 2.69119 R23 2.64568 0.00129 0.00013 0.00068 0.00081 2.64650 R24 2.34104 -0.00091 0.00022 -0.00271 -0.00249 2.33855 R25 2.66767 0.00102 -0.00016 0.00295 0.00280 2.67047 R26 1.91771 -0.00018 -0.00002 -0.00023 -0.00026 1.91745 R27 2.61261 0.00051 0.00014 -0.00106 -0.00092 2.61170 R28 2.57435 0.00132 -0.00026 0.00295 0.00270 2.57704 R29 2.48510 -0.00045 -0.00001 -0.00154 -0.00154 2.48356 R30 1.91340 -0.00001 -0.00010 0.00044 0.00034 1.91374 R31 1.91008 0.00004 -0.00014 0.00070 0.00056 1.91064 R32 2.54649 0.00039 0.00003 0.00035 0.00038 2.54687 R33 2.07136 0.00002 0.00004 -0.00010 -0.00006 2.07130 R34 2.88768 0.00013 -0.00002 0.00074 0.00072 2.88840 R35 2.65744 0.00006 -0.00008 0.00166 0.00158 2.65902 R36 2.06979 0.00045 0.00004 0.00084 0.00088 2.07067 R37 2.06291 -0.00013 -0.00002 -0.00013 -0.00015 2.06276 R38 3.21367 0.00124 0.00034 0.00318 0.00352 3.21720 R39 3.89077 -0.00028 -0.00059 -0.00595 -0.00654 3.88422 R40 4.01108 -0.00023 0.00028 -0.00271 -0.00244 4.00864 R41 3.98460 -0.00025 -0.00005 -0.00141 -0.00146 3.98314 R42 1.92606 0.00037 -0.00002 0.00122 0.00119 1.92726 R43 1.92868 0.00040 0.00002 0.00095 0.00096 1.92964 R44 2.37320 -0.00498 0.00150 -0.00960 -0.00809 2.36511 R45 1.92637 0.00043 -0.00004 0.00137 0.00133 1.92770 R46 1.95759 0.00098 0.00057 -0.00172 -0.00114 1.95645 R47 1.93139 -0.00031 -0.00010 -0.00031 -0.00040 1.93098 R48 1.92774 -0.00002 -0.00005 -0.00013 -0.00019 1.92755 R49 1.95733 -0.00010 -0.00053 0.00284 0.00231 1.95964 R50 1.93050 -0.00023 0.00002 -0.00064 -0.00062 1.92988 R51 2.84653 -0.00045 -0.00002 -0.00115 -0.00117 2.84535 R52 2.83749 0.00020 -0.00007 -0.00015 -0.00023 2.83727 R53 3.11988 0.00138 0.00013 0.00448 0.00461 3.12449 R54 2.68316 -0.00008 -0.00004 -0.00054 -0.00058 2.68259 R55 2.07032 0.00004 0.00000 0.00025 0.00025 2.07057 R56 2.07714 -0.00000 0.00002 0.00013 0.00016 2.07729 R57 2.07242 0.00008 -0.00001 0.00045 0.00044 2.07286 R58 2.71251 -0.00042 -0.00010 0.00001 -0.00009 2.71242 R59 2.06432 -0.00003 -0.00002 -0.00003 -0.00005 2.06427 R60 2.07160 -0.00003 0.00000 -0.00007 -0.00007 2.07154 R61 2.06533 0.00002 -0.00002 0.00014 0.00013 2.06546 A1 2.07804 -0.00036 -0.00017 0.00071 0.00053 2.07858 A2 1.99569 -0.00085 -0.00024 -0.00205 -0.00229 1.99340 A3 1.98341 0.00027 0.00005 0.00047 0.00052 1.98392 A4 1.78341 -0.00086 0.00032 -0.00033 -0.00001 1.78340 A5 1.81179 0.00192 0.00010 0.00234 0.00245 1.81424 A6 1.77451 0.00002 -0.00000 -0.00121 -0.00121 1.77329 A7 2.05979 0.00849 -0.00005 0.00543 0.00537 2.06516 A8 1.87421 0.00318 0.00021 -0.00138 -0.00118 1.87302 A9 1.90473 0.00334 0.00002 0.01010 0.01012 1.91486 A10 1.98971 -0.00960 -0.00022 -0.00619 -0.00642 1.98329 A11 1.90618 -0.00106 -0.00003 -0.00351 -0.00353 1.90265 A12 1.90925 0.00192 0.00016 -0.00138 -0.00124 1.90801 A13 1.87877 0.00238 -0.00014 0.00234 0.00221 1.88098 A14 1.86034 0.00216 0.00020 -0.00593 -0.00572 1.85462 A15 1.93587 -0.00222 -0.00039 0.00652 0.00612 1.94199 A16 2.07396 -0.00148 0.00024 0.00176 0.00198 2.07595 A17 1.87369 -0.00024 -0.00002 -0.00495 -0.00496 1.86873 A18 1.87578 -0.00007 -0.00018 0.00069 0.00051 1.87629 A19 1.83541 0.00191 0.00012 0.00106 0.00117 1.83658 A20 1.93805 -0.00145 0.00006 -0.00224 -0.00218 1.93588 A21 1.95827 0.00105 0.00015 -0.00038 -0.00023 1.95804 A22 1.84184 -0.00312 0.00010 0.00173 0.00184 1.84368 A23 1.87502 0.00100 -0.00011 0.00107 0.00096 1.87598 A24 1.85210 0.00300 0.00022 -0.00131 -0.00109 1.85101 A25 1.98068 -0.00030 0.00048 0.00268 0.00315 1.98384 A26 1.95209 -0.00191 -0.00089 -0.00398 -0.00486 1.94723 A27 2.10159 -0.01004 -0.00048 -0.00722 -0.00773 2.09387 A28 2.30591 0.00895 0.00037 0.00523 0.00555 2.31146 A29 1.87390 0.00107 0.00012 0.00082 0.00082 1.87472 A30 2.12693 -0.00085 -0.00058 0.00186 0.00131 2.12824 A31 1.95342 0.00134 -0.00001 0.00090 0.00083 1.95426 A32 2.20217 -0.00048 0.00062 -0.00255 -0.00191 2.20026 A33 1.85108 -0.00012 0.00007 -0.00085 -0.00083 1.85025 A34 2.03337 -0.00530 -0.00045 -0.00699 -0.00744 2.02593 A35 2.39793 0.00542 0.00035 0.00832 0.00865 2.40658 A36 2.29377 -0.00058 -0.00009 0.00117 0.00108 2.29485 A37 1.89142 0.00007 -0.00007 0.00021 0.00011 1.89154 A38 2.08781 0.00043 -0.00001 0.00038 0.00035 2.08816 A39 2.25603 -0.00044 -0.00006 0.00136 0.00129 2.25733 A40 1.92952 -0.00077 0.00003 -0.00163 -0.00160 1.92792 A41 2.09697 0.00120 0.00008 0.00002 0.00010 2.09706 A42 1.99223 0.00007 -0.00006 0.00115 0.00104 1.99327 A43 2.18789 0.00029 -0.00002 0.00145 0.00139 2.18929 A44 2.10207 -0.00036 0.00008 -0.00188 -0.00185 2.10022 A45 2.04553 -0.00021 -0.00003 0.00001 -0.00003 2.04550 A46 2.15082 0.00051 0.00002 0.00061 0.00064 2.15145 A47 2.08631 -0.00031 0.00001 -0.00071 -0.00071 2.08560 A48 1.99342 0.00016 -0.00021 0.00490 0.00462 1.99803 A49 2.09009 0.00008 -0.00003 0.00386 0.00376 2.09385 A50 2.01005 0.00017 0.00012 0.00399 0.00403 2.01407 A51 1.98667 -0.00068 -0.00011 -0.00036 -0.00047 1.98620 A52 1.85481 -0.00234 -0.00012 -0.00131 -0.00148 1.85333 A53 2.21266 0.00217 0.00012 0.00046 0.00059 2.21325 A54 2.21532 0.00018 -0.00001 0.00114 0.00112 2.21644 A55 1.94881 0.00073 -0.00004 0.00192 0.00188 1.95069 A56 1.79835 -0.00206 -0.00005 -0.00060 -0.00064 1.79772 A57 1.92612 0.00044 0.00010 0.00206 0.00216 1.92828 A58 1.98121 -0.00051 -0.00001 -0.00135 -0.00136 1.97986 A59 1.93812 -0.00047 0.00001 -0.00087 -0.00086 1.93726 A60 1.86506 0.00184 -0.00002 -0.00116 -0.00119 1.86388 A61 1.78431 0.00027 0.00028 -0.00279 -0.00252 1.78179 A62 1.92017 -0.00021 -0.00034 0.00089 0.00055 1.92072 A63 1.97312 -0.00019 0.00012 -0.00266 -0.00253 1.97059 A64 1.92574 -0.00098 -0.00015 0.00352 0.00337 1.92911 A65 1.94747 0.00095 0.00011 -0.00072 -0.00062 1.94685 A66 1.91018 0.00013 -0.00002 0.00167 0.00164 1.91183 A67 1.99400 -0.00143 -0.00022 -0.00294 -0.00317 1.99084 A68 1.54462 0.00006 -0.00092 0.00416 0.00322 1.54784 A69 1.57038 -0.00123 0.00080 -0.00708 -0.00627 1.56411 A70 1.47432 -0.00060 0.00015 -0.00292 -0.00283 1.47149 A71 1.70494 0.00153 0.00015 0.00534 0.00552 1.71046 A72 1.96074 -0.00050 -0.00005 -0.00415 -0.00419 1.95655 A73 1.96515 -0.00004 0.00087 -0.00420 -0.00337 1.96178 A74 1.74509 0.00198 -0.00224 0.02751 0.02524 1.77033 A75 1.85127 0.00010 0.00012 -0.00213 -0.00203 1.84924 A76 1.98511 -0.00083 0.00170 -0.01775 -0.01602 1.96908 A77 1.95981 -0.00071 -0.00043 0.00107 0.00054 1.96035 A78 2.00332 0.00023 -0.00175 0.01083 0.00908 2.01239 A79 1.83671 -0.00050 -0.00066 0.00595 0.00529 1.84201 A80 1.97410 -0.00079 0.00196 -0.01945 -0.01747 1.95662 A81 1.88011 -0.00021 -0.00006 -0.00376 -0.00384 1.87626 A82 1.87939 0.00025 0.00015 -0.00094 -0.00078 1.87861 A83 1.88465 0.00110 0.00033 0.00827 0.00864 1.89329 A84 2.04305 -0.00102 0.00123 -0.00564 -0.00442 2.03863 A85 1.75114 0.00058 -0.00064 0.00387 0.00325 1.75439 A86 2.01093 0.00038 -0.00041 -0.00047 -0.00090 2.01003 A87 1.88092 -0.00007 0.00074 -0.00207 -0.00133 1.87959 A88 1.87270 0.00030 -0.00021 -0.00056 -0.00078 1.87192 A89 1.89346 -0.00015 -0.00082 0.00607 0.00527 1.89873 A90 1.88807 -0.00024 0.00002 -0.00082 -0.00081 1.88727 A91 1.86511 -0.00028 -0.00004 -0.00128 -0.00132 1.86379 A92 1.62387 0.00001 -0.00032 0.00050 0.00018 1.62405 A93 2.12602 0.00067 0.00023 0.00333 0.00356 2.12957 A94 1.92312 -0.00010 -0.00011 -0.00073 -0.00085 1.92228 A95 1.96661 -0.00026 0.00008 -0.00177 -0.00169 1.96491 A96 2.02165 -0.00062 -0.00042 -0.00194 -0.00236 2.01929 A97 1.87256 -0.00003 0.00007 -0.00032 -0.00025 1.87231 A98 1.94309 0.00019 0.00001 0.00171 0.00172 1.94481 A99 1.93807 0.00021 0.00004 0.00167 0.00171 1.93978 A100 1.89695 -0.00011 -0.00006 -0.00136 -0.00142 1.89553 A101 1.91220 -0.00004 -0.00006 -0.00003 -0.00009 1.91211 A102 1.90033 -0.00022 -0.00002 -0.00172 -0.00174 1.89859 A103 2.09662 -0.00060 0.00009 -0.00286 -0.00277 2.09385 A104 1.93817 0.00016 0.00003 0.00144 0.00147 1.93963 A105 1.92054 -0.00055 -0.00005 -0.00282 -0.00287 1.91767 A106 1.86698 0.00009 0.00003 0.00026 0.00029 1.86726 A107 1.90633 0.00009 -0.00001 0.00001 0.00000 1.90633 A108 1.92326 0.00008 0.00006 0.00061 0.00066 1.92392 A109 1.90818 0.00013 -0.00005 0.00049 0.00044 1.90862 A110 3.27532 0.00030 0.00095 -0.00174 -0.00074 3.27458 A111 3.17926 0.00093 0.00030 0.00242 0.00269 3.18195 A112 2.88967 -0.00037 -0.00057 -0.00641 -0.00695 2.88272 A113 3.10216 0.00113 -0.00052 0.00348 0.00297 3.10513 D1 1.27963 -0.00065 -0.00053 -0.00658 -0.00711 1.27252 D2 -2.73416 -0.00233 -0.00067 -0.00728 -0.00795 -2.74211 D3 -0.86504 -0.00053 -0.00047 -0.00523 -0.00570 -0.87075 D4 0.14812 0.00047 -0.00033 -0.01404 -0.01436 0.13375 D5 -2.13506 -0.00077 -0.00022 -0.01714 -0.01737 -2.15243 D6 2.30118 -0.00040 -0.00059 -0.01708 -0.01767 2.28351 D7 1.11121 0.00074 -0.00163 0.02914 0.02751 1.13872 D8 -0.95304 -0.00160 -0.00172 0.02861 0.02688 -0.92616 D9 -3.05404 -0.00068 -0.00142 0.02246 0.02106 -3.03298 D10 -2.99337 0.00031 -0.00028 -0.00725 -0.00753 -3.00090 D11 -0.95909 0.00011 -0.00039 -0.01315 -0.01356 -0.97265 D12 1.17027 -0.00037 -0.00038 -0.00447 -0.00485 1.16542 D13 -0.89497 -0.00063 -0.00004 -0.01414 -0.01417 -0.90914 D14 1.13930 -0.00083 -0.00015 -0.02004 -0.02019 1.11911 D15 -3.01452 -0.00131 -0.00013 -0.01136 -0.01148 -3.02600 D16 1.17434 0.00054 -0.00006 -0.01776 -0.01782 1.15652 D17 -3.07457 0.00033 -0.00018 -0.02365 -0.02384 -3.09841 D18 -0.94521 -0.00015 -0.00016 -0.01498 -0.01513 -0.96034 D19 2.12699 -0.00297 0.00112 0.01228 0.01341 2.14041 D20 -2.13016 -0.00171 0.00115 0.00581 0.00695 -2.12320 D21 -0.13622 -0.00100 0.00099 0.00492 0.00591 -0.13032 D22 0.40138 0.00161 -0.00077 -0.01178 -0.01255 0.38883 D23 -1.73111 0.00310 -0.00071 -0.01080 -0.01152 -1.74263 D24 2.56597 0.00185 -0.00071 -0.01003 -0.01074 2.55523 D25 -1.71036 -0.00019 -0.00106 -0.00565 -0.00671 -1.71707 D26 2.44034 0.00130 -0.00100 -0.00468 -0.00568 2.43466 D27 0.45422 0.00005 -0.00100 -0.00390 -0.00490 0.44933 D28 2.58035 -0.00078 -0.00102 -0.00082 -0.00185 2.57851 D29 0.44786 0.00071 -0.00096 0.00015 -0.00081 0.44705 D30 -1.53825 -0.00054 -0.00095 0.00093 -0.00003 -1.53828 D31 1.95336 0.00140 -0.00002 -0.00451 -0.00453 1.94883 D32 -2.32050 0.00368 0.00038 -0.00526 -0.00488 -2.32538 D33 -0.23526 0.00034 -0.00065 -0.00844 -0.00909 -0.24435 D34 0.82625 -0.00242 0.00032 0.00601 0.00634 0.83260 D35 -2.24247 -0.00198 0.00013 0.03004 0.03016 -2.21232 D36 2.90743 -0.00129 0.00065 0.00579 0.00645 2.91388 D37 -0.16129 -0.00085 0.00046 0.02981 0.03026 -0.13103 D38 -1.20724 -0.00081 0.00084 0.00575 0.00661 -1.20063 D39 2.00722 -0.00037 0.00065 0.02978 0.03042 2.03764 D40 0.50993 0.00050 0.00008 0.00770 0.00778 0.51771 D41 -1.53602 0.00158 0.00026 0.00473 0.00499 -1.53103 D42 2.60583 0.00171 0.00045 0.00379 0.00424 2.61007 D43 -1.66522 -0.00139 -0.00036 0.00557 0.00521 -1.66001 D44 2.57202 -0.00031 -0.00018 0.00260 0.00241 2.57444 D45 0.43068 -0.00019 0.00001 0.00166 0.00167 0.43235 D46 2.52323 -0.00369 -0.00033 0.00828 0.00795 2.53118 D47 0.47729 -0.00261 -0.00015 0.00531 0.00516 0.48245 D48 -1.66405 -0.00249 0.00004 0.00437 0.00441 -1.65964 D49 0.00961 -0.00029 0.00050 -0.00027 0.00017 0.00978 D50 -3.09500 -0.00061 -0.00050 -0.00635 -0.00695 -3.10195 D51 3.09459 -0.00019 0.00067 -0.01867 -0.01795 3.07664 D52 -0.01001 -0.00051 -0.00033 -0.02475 -0.02508 -0.03509 D53 3.07578 -0.00007 0.00027 -0.00202 -0.00185 3.07394 D54 -0.03696 -0.00049 0.00058 -0.01266 -0.01214 -0.04911 D55 0.00002 0.00074 0.00012 0.01997 0.02008 0.02010 D56 -3.11273 0.00032 0.00043 0.00934 0.00978 -3.10295 D57 0.01566 0.00004 0.00040 0.01860 0.01895 0.03461 D58 -3.09033 -0.00011 0.00099 0.00781 0.00891 -3.08143 D59 -3.08702 -0.00029 -0.00062 0.01208 0.01139 -3.07563 D60 0.09017 -0.00044 -0.00004 0.00130 0.00134 0.09151 D61 2.96879 -0.00015 -0.00156 0.00829 0.00676 2.97555 D62 -0.01515 0.00043 -0.00032 -0.00532 -0.00559 -0.02074 D63 -0.21987 -0.00035 -0.00237 0.02197 0.01960 -0.20027 D64 3.07937 0.00023 -0.00113 0.00836 0.00725 3.08662 D65 0.86008 -0.00183 -0.00070 -0.01635 -0.01703 0.84304 D66 -2.32891 -0.00098 -0.00130 -0.01375 -0.01504 -2.34395 D67 -2.23097 -0.00174 0.00015 -0.03120 -0.03095 -2.26192 D68 0.86323 -0.00089 -0.00044 -0.02860 -0.02895 0.83427 D69 -2.01152 -0.00065 -0.00827 -0.04114 -0.04938 -2.06090 D70 -0.05907 -0.00074 -0.00747 -0.04367 -0.05110 -0.11016 D71 1.91309 -0.00052 -0.00958 -0.03569 -0.04528 1.86781 D72 1.12349 -0.00107 -0.00734 -0.06756 -0.07497 1.04852 D73 3.07594 -0.00116 -0.00654 -0.07008 -0.07668 2.99927 D74 -1.23509 -0.00093 -0.00865 -0.06210 -0.07086 -1.30594 D75 -0.00505 0.00048 0.00224 -0.00924 -0.00698 -0.01203 D76 -3.10666 0.00046 0.00052 -0.00170 -0.00116 -3.10782 D77 2.96430 -0.00019 0.00087 0.00563 0.00650 2.97080 D78 -0.13731 -0.00021 -0.00084 0.01317 0.01233 -0.12499 D79 0.00935 -0.00074 0.00012 -0.00919 -0.00907 0.00027 D80 3.12204 -0.00028 -0.00019 0.00146 0.00124 3.12327 D81 -2.99641 -0.00014 0.00120 -0.02100 -0.01979 -3.01620 D82 0.11628 0.00032 0.00089 -0.01036 -0.00948 0.10680 D83 -3.09874 0.00021 0.00046 0.00857 0.00904 -3.08969 D84 0.09076 0.00013 0.00052 -0.00875 -0.00823 0.08253 D85 0.07865 0.00023 -0.00108 0.01528 0.01422 0.09287 D86 -3.01504 0.00015 -0.00101 -0.00204 -0.00305 -3.01809 D87 -3.10795 0.00002 0.00006 0.00288 0.00293 -3.10502 D88 -0.00150 -0.00004 -0.00011 -0.00026 -0.00037 -0.00186 D89 0.08435 -0.00007 0.00013 -0.01554 -0.01540 0.06895 D90 -3.09238 -0.00013 -0.00004 -0.01867 -0.01870 -3.11108 D91 -2.95866 -0.00053 0.00021 -0.02097 -0.02078 -2.97945 D92 -0.47025 0.00015 0.00005 -0.00024 -0.00016 -0.47041 D93 0.21671 -0.00049 0.00037 -0.01799 -0.01764 0.19907 D94 2.70513 0.00020 0.00021 0.00274 0.00298 2.70811 D95 -0.03945 0.00005 0.00002 0.00462 0.00464 -0.03482 D96 3.06621 -0.00001 -0.00015 0.00143 0.00128 3.06749 D97 3.08863 0.00032 -0.00079 0.01341 0.01261 3.10124 D98 -0.01832 -0.00015 -0.00042 0.00068 0.00027 -0.01805 D99 -0.56741 -0.00003 0.00052 -0.00396 -0.00343 -0.57085 D100 1.47453 -0.00056 0.00021 -0.00289 -0.00268 1.47185 D101 -2.68112 -0.00043 0.00015 0.00120 0.00135 -2.67977 D102 -2.67796 0.00069 0.00060 -0.00519 -0.00458 -2.68254 D103 -0.63601 0.00016 0.00029 -0.00412 -0.00383 -0.63984 D104 1.49152 0.00029 0.00023 -0.00003 0.00020 1.49172 D105 1.46268 0.00029 0.00061 -0.00239 -0.00178 1.46090 D106 -2.77856 -0.00024 0.00029 -0.00132 -0.00103 -2.77959 D107 -0.65103 -0.00011 0.00024 0.00276 0.00300 -0.64802 D108 -1.23375 -0.00057 0.00030 -0.00146 -0.00115 -1.23490 D109 0.93698 0.00036 0.00033 0.00188 0.00221 0.93919 D110 3.10619 0.00067 0.00032 -0.00113 -0.00081 3.10538 D111 1.55372 0.00031 -0.00109 0.00520 0.00412 1.55784 D112 -0.76386 -0.00016 -0.00136 0.00249 0.00113 -0.76273 D113 -2.76761 0.00017 -0.00132 0.00445 0.00313 -2.76448 D114 0.34232 0.00022 -0.00063 -0.02740 -0.02805 0.31427 D115 2.43118 -0.00003 0.00011 -0.03609 -0.03600 2.39518 D116 -1.76866 0.00026 -0.00130 -0.02081 -0.02212 -1.79078 D117 -3.05634 -0.00002 -0.00132 -0.03326 -0.03458 -3.09091 D118 -0.96749 -0.00027 -0.00057 -0.04196 -0.04252 -1.01001 D119 1.11586 0.00003 -0.00198 -0.02668 -0.02864 1.08722 D120 -2.50069 -0.00020 0.00340 -0.03204 -0.02865 -2.52934 D121 -0.45085 -0.00038 0.00182 -0.02618 -0.02435 -0.47520 D122 1.59569 -0.00013 0.00283 -0.02313 -0.02031 1.57538 D123 -0.43020 -0.00023 0.00389 -0.03998 -0.03612 -0.46631 D124 1.61964 -0.00041 0.00232 -0.03412 -0.03181 1.58783 D125 -2.61700 -0.00016 0.00332 -0.03107 -0.02778 -2.64477 D126 1.66592 0.00025 0.00260 -0.02443 -0.02181 1.64411 D127 -2.56743 0.00007 0.00102 -0.01857 -0.01751 -2.58494 D128 -0.52088 0.00032 0.00203 -0.01553 -0.01347 -0.53435 D129 -2.86175 -0.00011 0.00389 -0.00436 -0.00046 -2.86221 D130 -0.79799 -0.00057 0.00245 0.00103 0.00350 -0.79449 D131 1.25542 0.00003 0.00349 0.00443 0.00792 1.26334 D132 0.53177 0.00026 0.00446 0.00205 0.00649 0.53826 D133 2.59552 -0.00020 0.00302 0.00744 0.01045 2.60597 D134 -1.63425 0.00039 0.00406 0.01083 0.01487 -1.61938 D135 -2.96845 0.00134 -0.00782 -0.02762 -0.03541 -3.00385 D136 -0.94042 0.00118 -0.00678 -0.03013 -0.03689 -0.97731 D137 1.08836 0.00152 -0.00831 -0.02075 -0.02901 1.05936 D138 0.21258 0.00021 -0.00730 -0.03110 -0.03837 0.17420 D139 2.24061 0.00005 -0.00626 -0.03362 -0.03986 2.20075 D140 -2.01380 0.00039 -0.00779 -0.02423 -0.03198 -2.04577 D141 -2.84259 0.00036 -0.00032 0.01748 0.01716 -2.82543 D142 -0.91166 0.00008 -0.00045 0.01665 0.01620 -0.89546 D143 1.52604 0.00072 -0.00014 0.01903 0.01888 1.54492 D144 3.05118 -0.00002 -0.00108 -0.00147 -0.00255 3.04864 D145 -1.15851 -0.00006 -0.00110 -0.00234 -0.00344 -1.16195 D146 0.96202 -0.00007 -0.00108 -0.00220 -0.00328 0.95874 D147 -0.50728 0.00017 -0.00022 0.01470 0.01447 -0.49281 D148 1.60558 0.00002 -0.00025 0.01377 0.01352 1.61910 D149 -2.60650 -0.00007 -0.00033 0.01296 0.01264 -2.59386 Item Value Threshold Converged? Maximum Force 0.010038 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.146007 0.001800 NO RMS Displacement 0.031286 0.001200 NO Predicted change in Energy=-3.727921D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:29:55 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.293634 14.161104 -0.022246 2 8 0 21.597135 13.844755 0.610457 3 8 0 18.989067 13.499032 0.545735 4 8 0 19.905781 15.762956 -0.006811 5 6 0 20.626923 16.657984 -0.903763 6 1 0 20.371089 16.368716 -1.927432 7 1 0 21.705792 16.536928 -0.757757 8 6 0 20.292306 18.128243 -0.697431 9 1 0 20.778862 18.671950 -1.516686 10 8 0 18.854587 18.367035 -0.817973 11 6 0 18.346487 18.955929 0.345819 12 1 0 18.026755 19.988682 0.180410 13 7 0 17.106304 18.186927 0.678666 14 6 0 17.129452 16.835643 0.678808 15 1 0 18.032615 16.276204 0.450954 16 7 0 15.936051 16.318231 0.947555 17 6 0 15.073917 17.397082 1.088676 18 6 0 13.655913 17.462856 1.202897 19 8 0 12.824756 16.546074 1.192355 20 7 0 13.228660 18.807441 1.283768 21 1 0 12.228697 18.919064 1.414790 22 6 0 14.045122 19.916204 1.165035 23 7 0 13.460931 21.139350 1.314533 24 1 0 14.057965 21.921589 1.075297 25 1 0 12.480471 21.260461 1.099390 26 7 0 15.341076 19.838686 0.960757 27 6 0 15.810627 18.576050 0.919573 28 6 0 20.709531 18.814256 0.630694 29 1 0 21.533649 18.283363 1.120984 30 6 0 19.414381 18.808519 1.442353 31 1 0 19.290327 17.851446 1.961288 32 1 0 19.392833 19.623103 2.168650 33 8 0 21.041912 20.162786 0.405079 34 78 0 15.851030 14.282899 1.087561 35 7 0 17.491406 14.346794 2.324464 36 7 0 14.104097 14.287320 -0.115785 37 7 0 16.299620 12.228266 0.946051 38 1 0 15.766816 11.686947 0.265225 39 1 0 17.281614 12.271211 0.615582 40 1 0 16.271810 11.715865 1.829012 41 1 0 13.559500 13.424966 -0.096888 42 1 0 13.506298 15.041520 0.265897 43 1 0 14.311016 14.501447 -1.093268 44 1 0 17.642734 15.277365 2.713375 45 1 0 17.399830 13.719528 3.124991 46 1 0 18.403980 13.992267 1.544769 47 15 0 22.500004 20.385581 -0.445051 48 8 0 22.186586 20.398177 -1.917713 49 8 0 23.497756 19.433378 0.148288 50 8 0 22.690024 21.931495 0.109747 51 6 0 23.592603 22.743065 -0.626369 52 1 0 23.540697 23.752845 -0.204221 53 1 0 24.625613 22.378092 -0.536646 54 1 0 23.320217 22.774670 -1.688452 55 8 0 20.241928 13.827220 -1.613851 56 6 0 21.330967 13.129020 -2.235740 57 1 0 22.270731 13.318946 -1.712260 58 1 0 21.130203 12.051352 -2.237533 59 1 0 21.393203 13.487630 -3.266351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1172377 0.0588789 0.0413752 Leave Link 202 at Mon Dec 8 19:29:56 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4627.5728181559 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:29:56 2025, MaxMem= 4026531840 cpu: 0.5 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= 19306 NPrTT= 120500 LenC2= 14943 LenP2D= 49355. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.19D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 559 560 560 560 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:29:56 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:29:56 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.013243 0.014634 0.035501 Rot= 1.000000 0.000437 0.000008 0.000229 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.29744446983 Leave Link 401 at Mon Dec 8 19:29:58 2025, MaxMem= 4026531840 cpu: 34.5 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46411745151 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46411745151 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.797 Goal= None Shift= 0.000 GapD= 1.797 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.41D-04 MaxDP=7.40D-03 OVMax= 1.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-04 CP: 1.00D+00 E= -2465.46730560577 Delta-E= -0.003188154257 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46730560577 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.203D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.102D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=2.23D-03 DE=-3.19D-03 OVMax= 2.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-05 CP: 1.00D+00 1.04D+00 E= -2465.46726554043 Delta-E= 0.000040065338 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46730560577 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 5.25D-05 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: -0.298D-01 0.645D+00 0.385D+00 Coeff-En: 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.110D-01 0.634D+00 0.377D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.66D-03 DE= 4.01D-05 OVMax= 1.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-06 CP: 1.00D+00 1.07D+00 4.68D-01 E= -2465.46737058281 Delta-E= -0.000105042383 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46737058281 IErMin= 4 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 5.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-02 0.143D+00 0.154D+00 0.712D+00 Coeff: -0.939D-02 0.143D+00 0.154D+00 0.712D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=1.98D-04 DE=-1.05D-04 OVMax= 2.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.07D+00 4.97D-01 8.29D-01 E= -2465.46737227485 Delta-E= -0.000001692037 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46737227485 IErMin= 5 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.213D-01 0.539D-01 0.422D+00 0.505D+00 Coeff: -0.259D-02 0.213D-01 0.539D-01 0.422D+00 0.505D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.37D-04 DE=-1.69D-06 OVMax= 1.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.08D+00 5.11D-01 9.06D-01 6.61D-01 E= -2465.46737285306 Delta-E= -0.000000578208 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46737285306 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.119D-01 0.683D-02 0.135D+00 0.291D+00 0.580D+00 Coeff: 0.215D-04-0.119D-01 0.683D-02 0.135D+00 0.291D+00 0.580D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=6.19D-05 DE=-5.78D-07 OVMax= 6.85D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.08D+00 5.13D-01 9.23D-01 7.44D-01 CP: 7.18D-01 E= -2465.46737291837 Delta-E= -0.000000065312 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46737291837 IErMin= 7 ErrMin= 4.47D-06 ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 8.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.910D-02-0.267D-03 0.468D-01 0.135D+00 0.350D+00 Coeff-Com: 0.478D+00 Coeff: 0.219D-03-0.910D-02-0.267D-03 0.468D-01 0.135D+00 0.350D+00 Coeff: 0.478D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.11D-05 DE=-6.53D-08 OVMax= 2.46D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.08D+00 5.14D-01 9.29D-01 7.48D-01 CP: 7.90D-01 7.24D-01 E= -2465.46737292752 Delta-E= -0.000000009151 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46737292752 IErMin= 8 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.260D-02-0.134D-02-0.182D-03 0.153D-01 0.673D-01 Coeff-Com: 0.230D+00 0.692D+00 Coeff: 0.109D-03-0.260D-02-0.134D-02-0.182D-03 0.153D-01 0.673D-01 Coeff: 0.230D+00 0.692D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=9.88D-06 DE=-9.15D-09 OVMax= 1.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.69D-08 CP: 1.00D+00 1.08D+00 5.14D-01 9.31D-01 7.60D-01 CP: 8.11D-01 8.20D-01 8.93D-01 E= -2465.46737292827 Delta-E= -0.000000000748 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46737292827 IErMin= 9 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 7.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.649D-04-0.784D-03-0.796D-02-0.134D-01-0.183D-01 Coeff-Com: 0.598D-01 0.425D+00 0.556D+00 Coeff: 0.322D-04-0.649D-04-0.784D-03-0.796D-02-0.134D-01-0.183D-01 Coeff: 0.598D-01 0.425D+00 0.556D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=3.75D-06 DE=-7.48D-10 OVMax= 4.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.08D+00 5.14D-01 9.32D-01 7.62D-01 CP: 8.20D-01 8.49D-01 1.01D+00 7.14D-01 E= -2465.46737292861 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46737292861 IErMin=10 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05 0.437D-03-0.222D-03-0.469D-02-0.106D-01-0.227D-01 Coeff-Com: -0.338D-02 0.137D+00 0.332D+00 0.572D+00 Coeff: 0.115D-05 0.437D-03-0.222D-03-0.469D-02-0.106D-01-0.227D-01 Coeff: -0.338D-02 0.137D+00 0.332D+00 0.572D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.48D-06 DE=-3.42D-10 OVMax= 2.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 1.08D+00 5.14D-01 9.32D-01 7.63D-01 CP: 8.23D-01 8.63D-01 1.03D+00 8.03D-01 7.05D-01 E= -2465.46737292866 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46737292866 IErMin=11 ErrMin= 6.13D-08 ErrMax= 6.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-05 0.275D-03-0.397D-04-0.188D-02-0.478D-02-0.114D-01 Coeff-Com: -0.877D-02 0.327D-01 0.133D+00 0.338D+00 0.522D+00 Coeff: -0.300D-05 0.275D-03-0.397D-04-0.188D-02-0.478D-02-0.114D-01 Coeff: -0.877D-02 0.327D-01 0.133D+00 0.338D+00 0.522D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=3.65D-07 DE=-4.82D-11 OVMax= 7.19D-07 SCF Done: E(RB3LYP) = -2465.46737293 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0386 KE= 2.373826248925D+03 PE=-1.502430949433D+04 EE= 5.557443054323D+03 Leave Link 502 at Mon Dec 8 19:30:27 2025, MaxMem= 4026531840 cpu: 703.1 elap: 29.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:30:27 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= 19306 NPrTT= 120500 LenC2= 14943 LenP2D= 49355. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:30:27 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:30:27 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:30:36 2025, MaxMem= 4026531840 cpu: 208.2 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.25106689D+01-4.87445121D+00 1.56536785D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002081841 -0.001503606 0.000154645 2 8 0.000538395 0.000120027 0.000065445 3 8 0.000029184 0.000668168 0.001418850 4 8 -0.000408081 0.001569849 -0.000038407 5 6 -0.000620807 -0.000848733 -0.000047113 6 1 0.000052357 -0.000011913 0.000053970 7 1 0.000075727 0.000143590 0.000202177 8 6 0.000511437 0.000896968 0.000208577 9 1 0.000120230 0.000065736 0.000198203 10 8 0.000120155 -0.000024585 0.000102589 11 6 0.000180740 -0.000233658 -0.000176086 12 1 0.000111170 0.000064440 -0.000111775 13 7 -0.000827995 -0.000230218 -0.001410300 14 6 0.000379401 -0.000436633 0.000859419 15 1 0.000195004 0.000411109 0.000200543 16 7 -0.001039612 -0.000113859 0.000835751 17 6 -0.000030723 0.000570345 -0.000173222 18 6 0.000525001 0.000312868 -0.001797443 19 8 -0.000001947 -0.000810561 0.000532100 20 7 -0.000157510 -0.000106268 0.000227408 21 1 0.000094564 0.000059713 0.000098082 22 6 0.000172816 0.000449505 0.000475762 23 7 -0.000402329 0.000056491 -0.000763019 24 1 0.000033672 -0.000429936 0.000301454 25 1 0.000358078 -0.000174262 0.000192812 26 7 0.000049646 0.000240992 0.000089040 27 6 0.000404024 0.000013645 0.000914604 28 6 0.000708861 -0.000164609 0.000206989 29 1 -0.000017229 -0.000012357 -0.000035328 30 6 -0.000618184 0.000118923 -0.000359851 31 1 -0.000004750 -0.000074644 -0.000073707 32 1 0.000061866 -0.000101891 0.000017993 33 8 -0.001109109 -0.000118006 0.000316819 34 78 0.000308982 -0.000224147 -0.000449697 35 7 0.005351655 -0.001906123 -0.004401534 36 7 0.000690274 -0.000327022 -0.001637556 37 7 0.000465411 0.000170130 -0.000980421 38 1 -0.000570633 0.000380535 -0.000053708 39 1 -0.000067993 -0.000192243 0.001585059 40 1 0.000651540 -0.000230766 -0.000229781 41 1 0.000329097 -0.000173534 0.000172863 42 1 -0.000933905 0.000946522 0.001004124 43 1 -0.000212355 -0.000083511 0.000187187 44 1 0.000270753 0.000107688 -0.000181455 45 1 0.000092424 0.000028033 0.000211764 46 1 -0.004585367 0.001412984 0.003053602 47 15 0.000594596 -0.000417052 -0.001182831 48 8 0.000011594 0.000129027 0.000046896 49 8 -0.000091318 -0.000142383 0.000283434 50 8 0.000474846 0.000049371 0.000707195 51 6 -0.000400594 0.000190265 -0.000400436 52 1 -0.000001979 0.000023828 -0.000020387 53 1 0.000026513 -0.000004995 0.000007403 54 1 0.000049475 -0.000037251 0.000078046 55 8 0.000138321 -0.000365809 -0.000424745 56 6 0.000072547 0.000338982 -0.000057544 57 1 -0.000071900 -0.000018974 0.000022872 58 1 -0.000042364 0.000015802 -0.000005147 59 1 0.000048165 -0.000035990 -0.000022186 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351655 RMS 0.000856363 Leave Link 716 at Mon Dec 8 19:30:36 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 0.009029261 RMS 0.001413046 Search for a local minimum. Step number 34 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14130D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 DE= -3.49D-04 DEPred=-3.73D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 3.0380D+00 7.6458D-01 Trust test= 9.37D-01 RLast= 2.55D-01 DXMaxT set to 1.81D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 ITU= 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00110 0.00367 0.00412 0.00488 Eigenvalues --- 0.00626 0.00666 0.00687 0.00915 0.00973 Eigenvalues --- 0.01101 0.01220 0.01394 0.01426 0.01629 Eigenvalues --- 0.01743 0.01796 0.01935 0.02086 0.02198 Eigenvalues --- 0.02380 0.02407 0.02641 0.02790 0.02936 Eigenvalues --- 0.02984 0.03122 0.03283 0.03406 0.03439 Eigenvalues --- 0.03631 0.03674 0.03737 0.03886 0.03969 Eigenvalues --- 0.04210 0.04285 0.04743 0.04799 0.04937 Eigenvalues --- 0.05353 0.05541 0.05720 0.05853 0.06101 Eigenvalues --- 0.06266 0.06614 0.06899 0.07401 0.07496 Eigenvalues --- 0.08163 0.08896 0.09771 0.09910 0.10226 Eigenvalues --- 0.10303 0.10587 0.11367 0.11670 0.11895 Eigenvalues --- 0.12055 0.12834 0.13786 0.14162 0.14553 Eigenvalues --- 0.14985 0.15206 0.15319 0.15583 0.15707 Eigenvalues --- 0.15751 0.15889 0.15924 0.15929 0.15989 Eigenvalues --- 0.15999 0.15999 0.16001 0.16004 0.16005 Eigenvalues --- 0.16022 0.16076 0.16095 0.16309 0.16490 Eigenvalues --- 0.17104 0.17240 0.17449 0.17592 0.18961 Eigenvalues --- 0.19273 0.20006 0.20197 0.20648 0.21543 Eigenvalues --- 0.21913 0.23255 0.23552 0.24035 0.24304 Eigenvalues --- 0.24848 0.24900 0.24935 0.24955 0.24985 Eigenvalues --- 0.25096 0.25219 0.25503 0.25720 0.26915 Eigenvalues --- 0.27758 0.28593 0.29254 0.31261 0.32477 Eigenvalues --- 0.33224 0.33409 0.33985 0.34182 0.34193 Eigenvalues --- 0.34266 0.34301 0.34315 0.34381 0.34418 Eigenvalues --- 0.34571 0.34606 0.34723 0.34821 0.34873 Eigenvalues --- 0.35067 0.35595 0.36069 0.36963 0.37050 Eigenvalues --- 0.38059 0.40298 0.40781 0.42134 0.42843 Eigenvalues --- 0.42981 0.43284 0.43326 0.43463 0.43531 Eigenvalues --- 0.43629 0.43721 0.43844 0.43986 0.44292 Eigenvalues --- 0.44328 0.45718 0.47214 0.49270 0.49718 Eigenvalues --- 0.50731 0.52508 0.53970 0.55090 0.58925 Eigenvalues --- 0.61942 0.62873 0.65248 0.65884 0.66673 Eigenvalues --- 0.69297 0.73725 0.93965 1.53425 3.26728 Eigenvalues --- 17.68362 RFO step: Lambda=-6.06303755D-04 EMin= 7.75619106D-04 Quartic linear search produced a step of -0.01404. Iteration 1 RMS(Cart)= 0.05406562 RMS(Int)= 0.00137047 Iteration 2 RMS(Cart)= 0.00177558 RMS(Int)= 0.00005868 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00005861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005861 ITry= 1 IFail=0 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80260 0.00048 0.00001 -0.00041 -0.00040 2.80220 R2 2.96563 0.00021 -0.00000 -0.00174 -0.00174 2.96388 R3 3.11467 0.00042 0.00001 -0.00102 -0.00101 3.11365 R4 3.07472 0.00049 -0.00003 0.00410 0.00407 3.07879 R5 2.75514 0.00108 -0.00002 0.00202 0.00200 2.75714 R6 2.06752 -0.00006 -0.00001 0.00060 0.00059 2.06811 R7 2.07003 0.00009 0.00002 -0.00080 -0.00078 2.06925 R8 2.87599 -0.00075 0.00001 -0.00053 -0.00051 2.87548 R9 2.07314 -0.00006 0.00000 -0.00010 -0.00010 2.07303 R10 2.76352 -0.00137 0.00003 -0.00281 -0.00278 2.76074 R11 2.93279 -0.00046 0.00002 -0.00212 -0.00210 2.93070 R12 2.64519 -0.00200 0.00000 0.00079 0.00079 2.64598 R13 2.06678 0.00005 0.00000 0.00004 0.00004 2.06683 R14 2.82841 -0.00139 -0.00001 0.00136 0.00135 2.82976 R15 2.90583 -0.00059 0.00004 -0.00187 -0.00183 2.90400 R16 2.55393 -0.00142 0.00003 -0.00052 -0.00048 2.55345 R17 2.59673 -0.00022 -0.00001 -0.00022 -0.00022 2.59651 R18 2.05328 -0.00009 -0.00001 0.00032 0.00031 2.05359 R19 2.50996 -0.00261 0.00003 0.00099 0.00103 2.51098 R20 2.62332 0.00056 -0.00003 0.00044 0.00040 2.62373 R21 3.85866 -0.00009 0.00011 0.00364 0.00376 3.86241 R22 2.69119 -0.00095 -0.00003 0.00147 0.00145 2.69264 R23 2.64650 0.00129 -0.00001 0.00035 0.00033 2.64682 R24 2.33855 0.00060 0.00004 -0.00247 -0.00243 2.33611 R25 2.67047 0.00012 -0.00004 0.00194 0.00190 2.67237 R26 1.91745 -0.00007 0.00000 -0.00008 -0.00008 1.91737 R27 2.61170 0.00046 0.00001 -0.00105 -0.00104 2.61065 R28 2.57704 -0.00052 -0.00004 0.00390 0.00386 2.58091 R29 2.48356 0.00026 0.00002 -0.00120 -0.00118 2.48238 R30 1.91374 -0.00038 -0.00000 0.00051 0.00050 1.91425 R31 1.91064 -0.00041 -0.00001 0.00096 0.00095 1.91159 R32 2.54687 -0.00004 -0.00001 0.00037 0.00036 2.54724 R33 2.07130 -0.00002 0.00000 -0.00031 -0.00031 2.07099 R34 2.88840 0.00009 -0.00001 0.00171 0.00170 2.89010 R35 2.65902 -0.00039 -0.00002 -0.00004 -0.00006 2.65896 R36 2.07067 0.00003 -0.00001 0.00036 0.00035 2.07102 R37 2.06276 -0.00007 0.00000 -0.00018 -0.00018 2.06258 R38 3.21720 0.00078 -0.00005 0.00263 0.00258 3.21978 R39 3.88422 0.00010 0.00009 -0.00413 -0.00404 3.88018 R40 4.00864 0.00026 0.00003 -0.00461 -0.00458 4.00406 R41 3.98314 -0.00006 0.00002 -0.00200 -0.00199 3.98115 R42 1.92726 0.00007 -0.00002 0.00106 0.00104 1.92830 R43 1.92964 0.00014 -0.00001 0.00075 0.00074 1.93038 R44 2.36511 -0.00565 0.00011 -0.03306 -0.03295 2.33216 R45 1.92770 -0.00003 -0.00002 0.00100 0.00098 1.92869 R46 1.95645 0.00160 0.00002 0.00046 0.00047 1.95692 R47 1.93098 -0.00024 0.00001 -0.00032 -0.00031 1.93067 R48 1.92755 0.00013 0.00000 0.00034 0.00035 1.92790 R49 1.95964 -0.00058 -0.00003 0.00448 0.00445 1.96409 R50 1.92988 -0.00010 0.00001 -0.00071 -0.00070 1.92918 R51 2.84535 -0.00005 0.00002 -0.00140 -0.00138 2.84397 R52 2.83727 0.00014 0.00000 0.00011 0.00011 2.83738 R53 3.12449 0.00035 -0.00006 0.00182 0.00175 3.12624 R54 2.68259 0.00006 0.00001 -0.00013 -0.00012 2.68247 R55 2.07057 0.00001 -0.00000 0.00015 0.00015 2.07072 R56 2.07729 0.00003 -0.00000 0.00010 0.00010 2.07739 R57 2.07286 -0.00009 -0.00001 0.00001 0.00000 2.07287 R58 2.71242 -0.00011 0.00000 0.00030 0.00030 2.71272 R59 2.06427 -0.00005 0.00000 -0.00003 -0.00003 2.06424 R60 2.07154 -0.00001 0.00000 0.00012 0.00012 2.07166 R61 2.06546 0.00001 -0.00000 0.00041 0.00041 2.06587 A1 2.07858 -0.00033 -0.00001 0.00182 0.00181 2.08038 A2 1.99340 -0.00048 0.00003 0.00046 0.00049 1.99389 A3 1.98392 0.00005 -0.00001 -0.00204 -0.00204 1.98188 A4 1.78340 -0.00119 0.00000 0.00063 0.00063 1.78403 A5 1.81424 0.00167 -0.00003 0.00087 0.00084 1.81508 A6 1.77329 0.00043 0.00002 -0.00206 -0.00204 1.77125 A7 2.06516 0.00710 -0.00008 -0.00690 -0.00697 2.05819 A8 1.87302 0.00308 0.00002 -0.00163 -0.00161 1.87141 A9 1.91486 0.00261 -0.00014 0.00253 0.00239 1.91724 A10 1.98329 -0.00903 0.00009 0.00070 0.00079 1.98409 A11 1.90265 -0.00072 0.00005 -0.00058 -0.00053 1.90212 A12 1.90801 0.00189 0.00002 0.00023 0.00025 1.90825 A13 1.88098 0.00235 -0.00003 -0.00129 -0.00132 1.87966 A14 1.85462 0.00295 0.00008 -0.00463 -0.00455 1.85007 A15 1.94199 -0.00332 -0.00009 0.00453 0.00444 1.94644 A16 2.07595 -0.00159 -0.00003 0.00038 0.00034 2.07629 A17 1.86873 0.00011 0.00007 -0.00115 -0.00107 1.86766 A18 1.87629 -0.00045 -0.00001 0.00027 0.00026 1.87655 A19 1.83658 0.00243 -0.00002 0.00035 0.00033 1.83691 A20 1.93588 -0.00157 0.00003 -0.00029 -0.00026 1.93562 A21 1.95804 0.00132 0.00000 -0.00017 -0.00016 1.95788 A22 1.84368 -0.00377 -0.00003 -0.00230 -0.00232 1.84135 A23 1.87598 0.00082 -0.00001 -0.00016 -0.00018 1.87580 A24 1.85101 0.00315 0.00002 0.00146 0.00148 1.85248 A25 1.98384 -0.00078 -0.00004 0.00149 0.00144 1.98528 A26 1.94723 -0.00101 0.00007 -0.00062 -0.00055 1.94668 A27 2.09387 -0.00846 0.00011 -0.00774 -0.00770 2.08617 A28 2.31146 0.00785 -0.00008 0.00639 0.00623 2.31769 A29 1.87472 0.00061 -0.00001 -0.00011 -0.00014 1.87458 A30 2.12824 -0.00107 -0.00002 0.00116 0.00109 2.12932 A31 1.95426 0.00124 -0.00001 0.00144 0.00144 1.95569 A32 2.20026 -0.00018 0.00003 -0.00303 -0.00305 2.19720 A33 1.85025 -0.00061 0.00001 -0.00203 -0.00202 1.84823 A34 2.02593 -0.00350 0.00010 -0.00909 -0.00903 2.01690 A35 2.40658 0.00412 -0.00012 0.01155 0.01137 2.41795 A36 2.29485 -0.00066 -0.00002 -0.00176 -0.00179 2.29306 A37 1.89154 0.00031 -0.00000 0.00138 0.00138 1.89292 A38 2.08816 0.00027 -0.00000 -0.00006 -0.00006 2.08810 A39 2.25733 -0.00045 -0.00002 -0.00000 -0.00003 2.25730 A40 1.92792 -0.00022 0.00002 -0.00117 -0.00115 1.92677 A41 2.09706 0.00068 -0.00000 0.00135 0.00134 2.09840 A42 1.99327 0.00002 -0.00001 0.00205 0.00203 1.99531 A43 2.18929 0.00009 -0.00002 0.00012 0.00009 2.18938 A44 2.10022 -0.00011 0.00003 -0.00200 -0.00198 2.09824 A45 2.04550 -0.00032 0.00000 -0.00147 -0.00147 2.04404 A46 2.15145 0.00033 -0.00001 0.00107 0.00106 2.15251 A47 2.08560 -0.00001 0.00001 0.00043 0.00044 2.08604 A48 1.99803 -0.00022 -0.00006 0.00020 0.00013 1.99817 A49 2.09385 0.00003 -0.00005 -0.00090 -0.00095 2.09289 A50 2.01407 0.00027 -0.00006 -0.00004 -0.00010 2.01397 A51 1.98620 -0.00060 0.00001 -0.00047 -0.00046 1.98573 A52 1.85333 -0.00152 0.00002 -0.00057 -0.00054 1.85279 A53 2.21325 0.00143 -0.00001 0.00027 0.00025 2.21350 A54 2.21644 0.00008 -0.00002 0.00029 0.00028 2.21672 A55 1.95069 0.00090 -0.00003 -0.00026 -0.00028 1.95041 A56 1.79772 -0.00246 0.00001 -0.00053 -0.00052 1.79719 A57 1.92828 0.00022 -0.00003 -0.00066 -0.00069 1.92759 A58 1.97986 -0.00055 0.00002 0.00053 0.00055 1.98040 A59 1.93726 -0.00044 0.00001 0.00062 0.00064 1.93789 A60 1.86388 0.00229 0.00002 0.00021 0.00023 1.86410 A61 1.78179 0.00068 0.00004 -0.00155 -0.00151 1.78027 A62 1.92072 -0.00038 -0.00001 0.00063 0.00062 1.92134 A63 1.97059 -0.00001 0.00004 -0.00102 -0.00098 1.96961 A64 1.92911 -0.00147 -0.00005 0.00172 0.00167 1.93078 A65 1.94685 0.00100 0.00001 -0.00040 -0.00039 1.94646 A66 1.91183 0.00014 -0.00002 0.00057 0.00054 1.91237 A67 1.99084 -0.00079 0.00004 -0.00496 -0.00492 1.98592 A68 1.54784 0.00063 -0.00005 0.00675 0.00663 1.55447 A69 1.56411 -0.00048 0.00009 -0.00359 -0.00343 1.56068 A70 1.47149 -0.00125 0.00004 -0.00470 -0.00475 1.46673 A71 1.71046 0.00080 -0.00008 -0.00012 -0.00012 1.71035 A72 1.95655 0.00023 0.00006 0.00063 0.00069 1.95724 A73 1.96178 0.00035 0.00005 -0.00362 -0.00358 1.95820 A74 1.77033 -0.00116 -0.00035 0.00958 0.00923 1.77956 A75 1.84924 -0.00025 0.00003 0.00069 0.00072 1.84996 A76 1.96908 0.00044 0.00023 -0.00963 -0.00940 1.95968 A77 1.96035 0.00042 -0.00001 0.00221 0.00219 1.96255 A78 2.01239 -0.00057 -0.00013 0.00431 0.00416 2.01656 A79 1.84201 -0.00033 -0.00007 0.00640 0.00633 1.84834 A80 1.95662 0.00048 0.00025 -0.01279 -0.01253 1.94409 A81 1.87626 0.00016 0.00005 -0.00388 -0.00385 1.87241 A82 1.87861 0.00017 0.00001 0.00005 0.00004 1.87865 A83 1.89329 0.00010 -0.00012 0.00669 0.00662 1.89991 A84 2.03863 -0.00069 0.00006 -0.02129 -0.02105 2.01758 A85 1.75439 0.00025 -0.00005 0.00814 0.00786 1.76225 A86 2.01003 0.00050 0.00001 0.00968 0.00978 2.01981 A87 1.87959 0.00050 0.00002 -0.00227 -0.00235 1.87725 A88 1.87192 0.00011 0.00001 0.00348 0.00365 1.87556 A89 1.89873 -0.00069 -0.00007 0.00313 0.00274 1.90148 A90 1.88727 -0.00006 0.00001 -0.00100 -0.00099 1.88628 A91 1.86379 -0.00013 0.00002 -0.00247 -0.00246 1.86133 A92 1.62405 -0.00013 -0.00000 0.00285 0.00285 1.62690 A93 2.12957 0.00021 -0.00005 0.00121 0.00116 2.13073 A94 1.92228 -0.00000 0.00001 0.00042 0.00043 1.92271 A95 1.96491 0.00001 0.00002 -0.00083 -0.00080 1.96411 A96 2.01929 -0.00011 0.00003 0.00122 0.00125 2.02054 A97 1.87231 0.00004 0.00000 -0.00071 -0.00071 1.87160 A98 1.94481 -0.00001 -0.00002 0.00112 0.00109 1.94591 A99 1.93978 -0.00001 -0.00002 0.00090 0.00087 1.94066 A100 1.89553 -0.00000 0.00002 -0.00049 -0.00047 1.89506 A101 1.91211 0.00000 0.00000 0.00053 0.00053 1.91264 A102 1.89859 -0.00002 0.00002 -0.00134 -0.00132 1.89727 A103 2.09385 0.00001 0.00004 -0.00257 -0.00253 2.09132 A104 1.93963 -0.00006 -0.00002 0.00045 0.00043 1.94006 A105 1.91767 -0.00008 0.00004 -0.00175 -0.00171 1.91596 A106 1.86726 0.00013 -0.00000 0.00101 0.00100 1.86826 A107 1.90633 0.00002 -0.00000 -0.00014 -0.00014 1.90618 A108 1.92392 0.00001 -0.00001 0.00012 0.00011 1.92403 A109 1.90862 -0.00002 -0.00001 0.00033 0.00032 1.90894 A110 3.27458 0.00033 0.00001 -0.00371 -0.00355 3.27103 A111 3.18195 -0.00045 -0.00004 -0.00481 -0.00487 3.17708 A112 2.88272 -0.00005 0.00010 -0.00380 -0.00373 2.87899 A113 3.10513 0.00106 -0.00004 0.00639 0.00634 3.11147 D1 1.27252 -0.00071 0.00010 -0.03123 -0.03114 1.24139 D2 -2.74211 -0.00235 0.00011 -0.02813 -0.02802 -2.77013 D3 -0.87075 -0.00079 0.00008 -0.02762 -0.02754 -0.89829 D4 0.13375 0.00024 0.00020 -0.00839 -0.00819 0.12556 D5 -2.15243 -0.00069 0.00024 -0.01001 -0.00976 -2.16219 D6 2.28351 -0.00003 0.00025 -0.01027 -0.01002 2.27348 D7 1.13872 0.00050 -0.00039 -0.00232 -0.00271 1.13601 D8 -0.92616 -0.00184 -0.00038 -0.00208 -0.00245 -0.92861 D9 -3.03298 -0.00063 -0.00030 -0.00273 -0.00302 -3.03600 D10 -3.00090 -0.00001 0.00011 -0.01111 -0.01100 -3.01190 D11 -0.97265 0.00011 0.00019 -0.01280 -0.01262 -0.98527 D12 1.16542 -0.00077 0.00007 -0.00790 -0.00783 1.15759 D13 -0.90914 -0.00068 0.00020 -0.01256 -0.01236 -0.92150 D14 1.11911 -0.00056 0.00028 -0.01426 -0.01398 1.10513 D15 -3.02600 -0.00144 0.00016 -0.00935 -0.00919 -3.03520 D16 1.15652 0.00086 0.00025 -0.01386 -0.01360 1.14292 D17 -3.09841 0.00097 0.00033 -0.01555 -0.01522 -3.11363 D18 -0.96034 0.00009 0.00021 -0.01065 -0.01044 -0.97078 D19 2.14041 -0.00362 -0.00019 0.00328 0.00310 2.14351 D20 -2.12320 -0.00178 -0.00010 -0.00053 -0.00062 -2.12382 D21 -0.13032 -0.00113 -0.00008 -0.00056 -0.00065 -0.13096 D22 0.38883 0.00238 0.00018 -0.00431 -0.00413 0.38470 D23 -1.74263 0.00409 0.00016 -0.00448 -0.00431 -1.74694 D24 2.55523 0.00262 0.00015 -0.00417 -0.00402 2.55121 D25 -1.71707 -0.00009 0.00009 0.00140 0.00149 -1.71558 D26 2.43466 0.00161 0.00008 0.00123 0.00131 2.43597 D27 0.44933 0.00015 0.00007 0.00154 0.00161 0.45093 D28 2.57851 -0.00115 0.00003 0.00242 0.00244 2.58095 D29 0.44705 0.00056 0.00001 0.00225 0.00226 0.44931 D30 -1.53828 -0.00091 0.00000 0.00256 0.00256 -1.53572 D31 1.94883 0.00122 0.00006 -0.00016 -0.00009 1.94874 D32 -2.32538 0.00344 0.00007 0.00016 0.00023 -2.32515 D33 -0.24435 0.00072 0.00013 -0.00182 -0.00170 -0.24605 D34 0.83260 -0.00248 -0.00009 0.02185 0.02177 0.85437 D35 -2.21232 -0.00228 -0.00042 0.04458 0.04414 -2.16817 D36 2.91388 -0.00128 -0.00009 0.02124 0.02116 2.93504 D37 -0.13103 -0.00108 -0.00042 0.04397 0.04354 -0.08750 D38 -1.20063 -0.00075 -0.00009 0.02369 0.02361 -1.17702 D39 2.03764 -0.00055 -0.00043 0.04642 0.04598 2.08362 D40 0.51771 0.00019 -0.00011 0.00267 0.00256 0.52027 D41 -1.53103 0.00168 -0.00007 0.00123 0.00116 -1.52987 D42 2.61007 0.00179 -0.00006 0.00075 0.00069 2.61076 D43 -1.66001 -0.00159 -0.00007 0.00198 0.00191 -1.65811 D44 2.57444 -0.00010 -0.00003 0.00054 0.00051 2.57495 D45 0.43235 0.00001 -0.00002 0.00006 0.00004 0.43239 D46 2.53118 -0.00440 -0.00011 -0.00052 -0.00063 2.53055 D47 0.48245 -0.00291 -0.00007 -0.00196 -0.00203 0.48042 D48 -1.65964 -0.00279 -0.00006 -0.00244 -0.00250 -1.66214 D49 0.00978 -0.00031 -0.00000 0.00455 0.00448 0.01426 D50 -3.10195 0.00021 0.00010 0.01928 0.01929 -3.08266 D51 3.07664 0.00006 0.00025 -0.01256 -0.01226 3.06439 D52 -0.03509 0.00058 0.00035 0.00217 0.00256 -0.03253 D53 3.07394 -0.00077 0.00003 -0.02129 -0.02134 3.05260 D54 -0.04911 -0.00077 0.00017 -0.02087 -0.02076 -0.06987 D55 0.02010 -0.00014 -0.00028 -0.00028 -0.00058 0.01952 D56 -3.10295 -0.00014 -0.00014 0.00014 0.00000 -3.10294 D57 0.03461 -0.00083 -0.00027 -0.00317 -0.00346 0.03115 D58 -3.08143 -0.00096 -0.00013 -0.01661 -0.01658 -3.09801 D59 -3.07563 -0.00026 -0.00016 0.01221 0.01195 -3.06368 D60 0.09151 -0.00039 -0.00002 -0.00123 -0.00117 0.09034 D61 2.97555 0.00015 -0.00009 -0.00072 -0.00081 2.97474 D62 -0.02074 0.00073 0.00008 0.00291 0.00300 -0.01774 D63 -0.20027 0.00011 -0.00028 0.01670 0.01647 -0.18379 D64 3.08662 0.00070 -0.00010 0.02032 0.02029 3.10691 D65 0.84304 -0.00163 0.00024 -0.01000 -0.00974 0.83330 D66 -2.34395 -0.00049 0.00021 -0.00272 -0.00248 -2.34643 D67 -2.26192 -0.00164 0.00043 -0.02878 -0.02831 -2.29023 D68 0.83427 -0.00050 0.00041 -0.02150 -0.02105 0.81322 D69 -2.06090 -0.00053 0.00069 0.09182 0.09223 -1.96868 D70 -0.11016 0.00001 0.00072 0.08534 0.08595 -0.02421 D71 1.86781 -0.00059 0.00064 0.10245 0.10349 1.97130 D72 1.04852 -0.00078 0.00105 0.06304 0.06376 1.11229 D73 2.99927 -0.00025 0.00108 0.05656 0.05748 3.05675 D74 -1.30594 -0.00084 0.00099 0.07366 0.07502 -1.23092 D75 -0.01203 0.00075 0.00010 0.00615 0.00626 -0.00577 D76 -3.10782 0.00029 0.00002 0.00171 0.00174 -3.10608 D77 2.97080 0.00010 -0.00009 0.00227 0.00217 2.97297 D78 -0.12499 -0.00035 -0.00017 -0.00218 -0.00235 -0.12734 D79 0.00027 -0.00037 0.00013 -0.00160 -0.00148 -0.00121 D80 3.12327 -0.00035 -0.00002 -0.00202 -0.00207 3.12121 D81 -3.01620 0.00023 0.00028 0.00170 0.00200 -3.01420 D82 0.10680 0.00024 0.00013 0.00128 0.00141 0.10822 D83 -3.08969 0.00024 -0.00013 0.00882 0.00870 -3.08100 D84 0.08253 0.00029 0.00012 0.00262 0.00274 0.08528 D85 0.09287 -0.00014 -0.00020 0.00487 0.00468 0.09755 D86 -3.01809 -0.00009 0.00004 -0.00132 -0.00128 -3.01936 D87 -3.10502 -0.00016 -0.00004 -0.00285 -0.00290 -3.10791 D88 -0.00186 -0.00002 0.00001 -0.00188 -0.00188 -0.00374 D89 0.06895 -0.00011 0.00022 -0.00947 -0.00925 0.05971 D90 -3.11108 0.00003 0.00026 -0.00850 -0.00823 -3.11931 D91 -2.97945 -0.00010 0.00029 -0.01365 -0.01335 -2.99280 D92 -0.47041 0.00011 0.00000 -0.01482 -0.01481 -0.48523 D93 0.19907 -0.00024 0.00025 -0.01459 -0.01434 0.18473 D94 2.70811 -0.00002 -0.00004 -0.01576 -0.01580 2.69230 D95 -0.03482 -0.00014 -0.00007 0.00043 0.00036 -0.03446 D96 3.06749 -0.00000 -0.00002 0.00138 0.00136 3.06885 D97 3.10124 0.00005 -0.00018 -0.00072 -0.00092 3.10032 D98 -0.01805 0.00006 -0.00000 -0.00022 -0.00021 -0.01826 D99 -0.57085 0.00034 0.00005 -0.00290 -0.00286 -0.57370 D100 1.47185 -0.00036 0.00004 -0.00226 -0.00222 1.46963 D101 -2.67977 -0.00053 -0.00002 -0.00060 -0.00062 -2.68039 D102 -2.68254 0.00113 0.00006 -0.00253 -0.00247 -2.68501 D103 -0.63984 0.00043 0.00005 -0.00188 -0.00183 -0.64167 D104 1.49172 0.00026 -0.00000 -0.00023 -0.00023 1.49149 D105 1.46090 0.00042 0.00003 -0.00380 -0.00378 1.45712 D106 -2.77959 -0.00029 0.00001 -0.00316 -0.00314 -2.78273 D107 -0.64802 -0.00045 -0.00004 -0.00150 -0.00154 -0.64957 D108 -1.23490 -0.00063 0.00002 0.02932 0.02934 -1.20557 D109 0.93919 0.00037 -0.00003 0.02896 0.02893 0.96812 D110 3.10538 0.00094 0.00001 0.03015 0.03016 3.13554 D111 1.55784 0.00022 -0.00006 0.02231 0.02226 1.58010 D112 -0.76273 0.00009 -0.00002 0.02329 0.02327 -0.73946 D113 -2.76448 0.00015 -0.00004 0.02364 0.02360 -2.74088 D114 0.31427 -0.00011 0.00039 -0.02007 -0.01962 0.29465 D115 2.39518 -0.00003 0.00051 -0.02127 -0.02070 2.37447 D116 -1.79078 -0.00006 0.00031 -0.01468 -0.01432 -1.80511 D117 -3.09091 -0.00004 0.00049 -0.02290 -0.02242 -3.11333 D118 -1.01001 0.00005 0.00060 -0.02409 -0.02350 -1.03351 D119 1.08722 0.00002 0.00040 -0.01750 -0.01712 1.07010 D120 -2.52934 -0.00041 0.00040 -0.02990 -0.02953 -2.55887 D121 -0.47520 -0.00039 0.00034 -0.02575 -0.02541 -0.50061 D122 1.57538 -0.00021 0.00029 -0.01954 -0.01930 1.55609 D123 -0.46631 0.00005 0.00051 -0.02843 -0.02794 -0.49425 D124 1.58783 0.00007 0.00045 -0.02427 -0.02382 1.56401 D125 -2.64477 0.00025 0.00039 -0.01806 -0.01771 -2.66248 D126 1.64411 -0.00016 0.00031 -0.02371 -0.02341 1.62070 D127 -2.58494 -0.00014 0.00025 -0.01955 -0.01929 -2.60422 D128 -0.53435 0.00004 0.00019 -0.01334 -0.01317 -0.54753 D129 -2.86221 0.00015 0.00001 -0.00740 -0.00739 -2.86960 D130 -0.79449 -0.00020 -0.00005 -0.00536 -0.00540 -0.79990 D131 1.26334 -0.00003 -0.00011 -0.00021 -0.00031 1.26303 D132 0.53826 0.00020 -0.00009 -0.00361 -0.00366 0.53460 D133 2.60597 -0.00016 -0.00015 -0.00156 -0.00167 2.60430 D134 -1.61938 0.00002 -0.00021 0.00359 0.00343 -1.61596 D135 -3.00385 0.00112 0.00050 0.10198 0.10269 -2.90117 D136 -0.97731 0.00158 0.00052 0.09487 0.09542 -0.88189 D137 1.05936 0.00112 0.00041 0.10794 0.10813 1.16749 D138 0.17420 0.00006 0.00054 0.09559 0.09635 0.27055 D139 2.20075 0.00051 0.00056 0.08849 0.08908 2.28983 D140 -2.04577 0.00006 0.00045 0.10156 0.10179 -1.94398 D141 -2.82543 0.00035 -0.00024 0.03202 0.03178 -2.79365 D142 -0.89546 0.00022 -0.00023 0.03220 0.03197 -0.86349 D143 1.54492 0.00055 -0.00027 0.03360 0.03334 1.57826 D144 3.04864 -0.00004 0.00004 -0.00839 -0.00836 3.04028 D145 -1.16195 -0.00003 0.00005 -0.00879 -0.00874 -1.17070 D146 0.95874 -0.00007 0.00005 -0.00911 -0.00906 0.94967 D147 -0.49281 0.00008 -0.00020 0.01500 0.01480 -0.47801 D148 1.61910 0.00002 -0.00019 0.01395 0.01376 1.63286 D149 -2.59386 0.00002 -0.00018 0.01397 0.01379 -2.58007 Item Value Threshold Converged? Maximum Force 0.009029 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.249019 0.001800 NO RMS Displacement 0.054286 0.001200 NO Predicted change in Energy=-3.438161D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:30:36 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.297352 14.159833 -0.019811 2 8 0 21.630966 13.844180 0.546496 3 8 0 19.023378 13.490518 0.603846 4 8 0 19.906265 15.759885 0.021606 5 6 0 20.614110 16.659928 -0.882607 6 1 0 20.340430 16.375121 -1.903237 7 1 0 21.695105 16.538929 -0.756767 8 6 0 20.284601 18.129296 -0.664067 9 1 0 20.770041 18.673228 -1.483763 10 8 0 18.849583 18.379191 -0.776165 11 6 0 18.351861 18.966279 0.393512 12 1 0 18.039277 20.002281 0.234739 13 7 0 17.107661 18.202471 0.726544 14 6 0 17.139077 16.851679 0.740350 15 1 0 18.047821 16.294578 0.528762 16 7 0 15.942406 16.327263 0.982337 17 6 0 15.071536 17.402761 1.094535 18 6 0 13.649872 17.459588 1.171532 19 8 0 12.826570 16.537642 1.150919 20 7 0 13.212840 18.803209 1.230856 21 1 0 12.210327 18.912007 1.343090 22 6 0 14.025050 19.915376 1.121610 23 7 0 13.427190 21.137220 1.243900 24 1 0 14.027999 21.922536 1.023835 25 1 0 12.454596 21.250624 0.989972 26 7 0 15.325571 19.845356 0.950315 27 6 0 15.804269 18.585407 0.932555 28 6 0 20.713884 18.805773 0.663809 29 1 0 21.537995 18.267677 1.145819 30 6 0 19.422741 18.803094 1.483521 31 1 0 19.293642 17.843711 1.997324 32 1 0 19.410670 19.613735 2.214292 33 8 0 21.052066 20.153439 0.441891 34 78 0 15.881918 14.288014 1.106171 35 7 0 17.507332 14.349492 2.359291 36 7 0 14.158006 14.285816 -0.125774 37 7 0 16.358357 12.242032 0.947137 38 1 0 15.897981 11.739979 0.187662 39 1 0 17.371616 12.291901 0.721144 40 1 0 16.235167 11.690939 1.797612 41 1 0 13.622905 13.416745 -0.132264 42 1 0 13.538940 15.025438 0.251185 43 1 0 14.391772 14.512680 -1.094118 44 1 0 17.659210 15.281180 2.746761 45 1 0 17.400510 13.725282 3.160818 46 1 0 18.422415 14.000035 1.608578 47 15 0 22.484064 20.363495 -0.457169 48 8 0 22.115344 20.425308 -1.914958 49 8 0 23.474918 19.367877 0.073283 50 8 0 22.740289 21.888225 0.131366 51 6 0 23.605556 22.709370 -0.638058 52 1 0 23.593242 23.707384 -0.185785 53 1 0 24.637671 22.331189 -0.624024 54 1 0 23.268585 22.773636 -1.679950 55 8 0 20.172962 13.836581 -1.611792 56 6 0 21.241275 13.156594 -2.287825 57 1 0 22.199727 13.343303 -1.798201 58 1 0 21.045951 12.077922 -2.299132 59 1 0 21.261428 13.532283 -3.314255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1170611 0.0593048 0.0416346 Leave Link 202 at Mon Dec 8 19:30:36 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4632.5780083031 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:30:36 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= 19306 NPrTT= 120500 LenC2= 14962 LenP2D= 49445. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.22D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 564 564 564 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:30:37 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:30:37 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.029504 -0.023857 0.085468 Rot= 1.000000 0.000695 -0.000464 -0.000317 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.29714110423 Leave Link 401 at Mon Dec 8 19:30:38 2025, MaxMem= 4026531840 cpu: 34.7 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45196533907 DIIS: error= 3.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45196533907 IErMin= 1 ErrMin= 3.00D-03 ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-03 BMatP= 9.25D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.821 Goal= None Shift= 0.000 GapD= 1.821 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.88D-04 MaxDP=1.36D-02 OVMax= 2.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.88D-04 CP: 1.00D+00 E= -2465.46750937255 Delta-E= -0.015544033483 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46750937255 IErMin= 2 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 9.25D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-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=5.80D-05 MaxDP=3.88D-03 DE=-1.55D-02 OVMax= 4.44D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.52D-05 CP: 1.00D+00 1.06D+00 E= -2465.46738982978 Delta-E= 0.000119542767 Rises=F Damp=F DIIS: error= 7.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46750937255 IErMin= 2 ErrMin= 3.29D-04 ErrMax= 7.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-04 BMatP= 1.87D-04 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.469D-01 0.669D+00 0.378D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.128D-01 0.632D+00 0.381D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=3.01D-03 DE= 1.20D-04 OVMax= 3.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.08D+00 3.92D-01 E= -2465.46773724480 Delta-E= -0.000347415019 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46773724480 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.146D-01 0.172D+00 0.193D+00 0.650D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.146D-01 0.172D+00 0.192D+00 0.650D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=4.84D-04 DE=-3.47D-04 OVMax= 9.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.49D-06 CP: 1.00D+00 1.08D+00 4.82D-01 7.77D-01 E= -2465.46774752213 Delta-E= -0.000010277331 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46774752213 IErMin= 5 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.387D-01 0.839D-01 0.421D+00 0.460D+00 Coeff: -0.432D-02 0.387D-01 0.839D-01 0.421D+00 0.460D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=2.34D-04 DE=-1.03D-05 OVMax= 4.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 4.78D-01 8.50D-01 5.39D-01 E= -2465.46775011418 Delta-E= -0.000002592048 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46775011418 IErMin= 6 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-03-0.187D-02 0.199D-01 0.140D+00 0.240D+00 0.603D+00 Coeff: -0.493D-03-0.187D-02 0.199D-01 0.140D+00 0.240D+00 0.603D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.93D-05 DE=-2.59D-06 OVMax= 1.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.74D-07 CP: 1.00D+00 1.08D+00 4.82D-01 8.58D-01 6.19D-01 CP: 6.60D-01 E= -2465.46775022976 Delta-E= -0.000000115576 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46775022976 IErMin= 7 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.702D-02 0.204D-02 0.384D-01 0.102D+00 0.410D+00 Coeff-Com: 0.454D+00 Coeff: 0.259D-03-0.702D-02 0.204D-02 0.384D-01 0.102D+00 0.410D+00 Coeff: 0.454D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=4.46D-05 DE=-1.16D-07 OVMax= 7.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.08D+00 4.82D-01 8.62D-01 6.13D-01 CP: 7.52D-01 5.56D-01 E= -2465.46775027647 Delta-E= -0.000000046709 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46775027647 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.364D-02-0.257D-03 0.110D-01 0.376D-01 0.174D+00 Coeff-Com: 0.235D+00 0.546D+00 Coeff: 0.170D-03-0.364D-02-0.257D-03 0.110D-01 0.376D-01 0.174D+00 Coeff: 0.235D+00 0.546D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=7.45D-06 DE=-4.67D-08 OVMax= 1.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.67D-08 CP: 1.00D+00 1.08D+00 4.82D-01 8.63D-01 6.17D-01 CP: 7.58D-01 6.16D-01 7.68D-01 E= -2465.46775027805 Delta-E= -0.000000001587 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46775027805 IErMin= 9 ErrMin= 7.99D-07 ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-04-0.997D-03-0.537D-03-0.184D-03 0.454D-02 0.322D-01 Coeff-Com: 0.613D-01 0.343D+00 0.561D+00 Coeff: 0.602D-04-0.997D-03-0.537D-03-0.184D-03 0.454D-02 0.322D-01 Coeff: 0.613D-01 0.343D+00 0.561D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=3.74D-06 DE=-1.59D-09 OVMax= 6.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 1.08D+00 4.82D-01 8.63D-01 6.18D-01 CP: 7.65D-01 6.17D-01 8.86D-01 7.56D-01 E= -2465.46775027836 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46775027836 IErMin=10 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-05 0.886D-04-0.240D-03-0.194D-02-0.398D-02-0.124D-01 Coeff-Com: -0.759D-02 0.890D-01 0.294D+00 0.643D+00 Coeff: 0.402D-05 0.886D-04-0.240D-03-0.194D-02-0.398D-02-0.124D-01 Coeff: -0.759D-02 0.890D-01 0.294D+00 0.643D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.94D-06 DE=-3.04D-10 OVMax= 2.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.08D+00 4.82D-01 8.63D-01 6.19D-01 CP: 7.66D-01 6.27D-01 9.17D-01 8.55D-01 7.86D-01 E= -2465.46775027823 Delta-E= 0.000000000126 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.46775027836 IErMin=11 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-05 0.165D-03-0.783D-04-0.109D-02-0.282D-02-0.108D-01 Coeff-Com: -0.114D-01 0.132D-01 0.108D+00 0.376D+00 0.529D+00 Coeff: -0.424D-05 0.165D-03-0.783D-04-0.109D-02-0.282D-02-0.108D-01 Coeff: -0.114D-01 0.132D-01 0.108D+00 0.376D+00 0.529D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=5.39D-07 DE= 1.26D-10 OVMax= 7.55D-07 SCF Done: E(RB3LYP) = -2465.46775028 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0386 KE= 2.373828124380D+03 PE=-1.503431071567D+04 EE= 5.562436832709D+03 Leave Link 502 at Mon Dec 8 19:31:08 2025, MaxMem= 4026531840 cpu: 705.2 elap: 29.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:31:08 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= 19306 NPrTT= 120500 LenC2= 14962 LenP2D= 49445. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:31:08 2025, MaxMem= 4026531840 cpu: 8.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:31:08 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:31:17 2025, MaxMem= 4026531840 cpu: 208.4 elap: 8.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.24655522D+01-4.78985039D+00 1.59327372D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003196085 -0.002623268 0.000575885 2 8 0.000791575 0.000147092 0.000039280 3 8 0.001043774 0.000310926 0.000662864 4 8 -0.000103559 0.002210459 0.000019047 5 6 -0.001615288 -0.000762447 -0.000063355 6 1 0.000052085 0.000185343 0.000143561 7 1 0.000233461 0.000038938 0.000589102 8 6 0.001533337 0.000390575 -0.000431005 9 1 -0.000277866 0.000185467 -0.000025594 10 8 -0.000366595 -0.000006751 0.000208834 11 6 -0.000546557 -0.000245963 -0.000635268 12 1 0.000087757 -0.000022306 -0.000058663 13 7 -0.000117355 -0.000591311 -0.001096114 14 6 -0.000422143 -0.000837673 0.000398763 15 1 0.000194169 0.000571784 0.000100180 16 7 0.000330527 0.000457276 0.001229133 17 6 -0.000937146 0.000241065 -0.000418182 18 6 0.001784468 0.001708997 -0.001194703 19 8 -0.000979324 -0.001844999 0.000373800 20 7 -0.000246285 -0.000659619 0.000165325 21 1 0.000047912 -0.000114766 0.000007294 22 6 -0.000854616 0.002218039 0.000402656 23 7 0.000088955 -0.001048178 -0.000626644 24 1 -0.000120755 -0.000723173 0.000085948 25 1 0.000763212 -0.000227410 0.000313544 26 7 0.000494543 0.000022514 0.000085917 27 6 0.000520143 -0.000049305 0.000866018 28 6 0.000376892 -0.000571078 0.000773261 29 1 -0.000087468 -0.000055259 -0.000050841 30 6 -0.000086881 0.000564481 -0.000489074 31 1 0.000253277 0.000142470 -0.000080588 32 1 0.000062351 -0.000111930 0.000178066 33 8 -0.000517043 0.000135317 0.000213609 34 78 -0.000155063 -0.000531388 -0.001582505 35 7 0.006265858 -0.000764723 -0.003022475 36 7 -0.000009974 -0.001204254 -0.001000228 37 7 0.001123025 0.000158513 -0.000126143 38 1 -0.000053792 0.000047794 0.000124536 39 1 -0.001241816 0.000136305 -0.000387047 40 1 0.000228454 -0.000462673 0.000095559 41 1 0.000864866 -0.000137310 0.000143942 42 1 -0.000302853 0.001485305 0.000266280 43 1 -0.000903151 0.000404051 0.000053519 44 1 0.000232501 -0.000245975 -0.000072017 45 1 0.000466858 0.000129434 -0.000007857 46 1 -0.005671632 0.001855211 0.003799170 47 15 0.000649220 0.000612114 0.000240972 48 8 0.000132577 0.000252850 -0.000515899 49 8 -0.000080372 -0.000311094 0.000063314 50 8 0.000283087 -0.000622360 0.000262580 51 6 -0.000349457 0.000440287 -0.000486333 52 1 0.000031239 -0.000000950 -0.000063247 53 1 0.000022896 -0.000051152 0.000108551 54 1 -0.000019976 -0.000053964 0.000180372 55 8 0.000482211 -0.000366096 -0.000147336 56 6 -0.000208088 0.000290096 -0.000121079 57 1 -0.000100304 0.000008762 0.000022499 58 1 0.000082909 -0.000012026 -0.000119196 59 1 0.000047305 -0.000092063 0.000028013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265858 RMS 0.001001684 Leave Link 716 at Mon Dec 8 19:31:17 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 0.007139751 RMS 0.001180023 Search for a local minimum. Step number 35 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11800D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 DE= -3.77D-04 DEPred=-3.44D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 3.0380D+00 1.0968D+00 Trust test= 1.10D+00 RLast= 3.66D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 ITU= -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00133 0.00229 0.00428 0.00477 Eigenvalues --- 0.00616 0.00657 0.00692 0.00902 0.01018 Eigenvalues --- 0.01106 0.01229 0.01394 0.01428 0.01625 Eigenvalues --- 0.01754 0.01763 0.01934 0.02081 0.02095 Eigenvalues --- 0.02359 0.02387 0.02497 0.02850 0.02972 Eigenvalues --- 0.03030 0.03113 0.03279 0.03379 0.03419 Eigenvalues --- 0.03603 0.03644 0.03690 0.03886 0.03981 Eigenvalues --- 0.04217 0.04295 0.04777 0.04906 0.05159 Eigenvalues --- 0.05348 0.05560 0.05709 0.05855 0.06094 Eigenvalues --- 0.06293 0.06614 0.06942 0.07455 0.07477 Eigenvalues --- 0.08128 0.08899 0.09763 0.09914 0.10225 Eigenvalues --- 0.10300 0.10590 0.11142 0.11653 0.11743 Eigenvalues --- 0.12034 0.12756 0.13846 0.14357 0.14547 Eigenvalues --- 0.14895 0.15317 0.15337 0.15613 0.15717 Eigenvalues --- 0.15792 0.15844 0.15925 0.15967 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16022 Eigenvalues --- 0.16043 0.16082 0.16118 0.16468 0.16476 Eigenvalues --- 0.17071 0.17413 0.17427 0.17616 0.18925 Eigenvalues --- 0.19269 0.20024 0.20295 0.20775 0.21431 Eigenvalues --- 0.21889 0.23206 0.23548 0.23954 0.24108 Eigenvalues --- 0.24775 0.24893 0.24928 0.24947 0.24980 Eigenvalues --- 0.25104 0.25231 0.25309 0.25500 0.26840 Eigenvalues --- 0.27770 0.28404 0.29312 0.31291 0.32304 Eigenvalues --- 0.33227 0.33742 0.33930 0.34182 0.34195 Eigenvalues --- 0.34269 0.34311 0.34320 0.34393 0.34418 Eigenvalues --- 0.34580 0.34646 0.34723 0.34813 0.34915 Eigenvalues --- 0.35060 0.35707 0.36271 0.36728 0.37399 Eigenvalues --- 0.38620 0.40376 0.40841 0.42050 0.42532 Eigenvalues --- 0.43052 0.43297 0.43365 0.43452 0.43554 Eigenvalues --- 0.43588 0.43772 0.43850 0.43998 0.44249 Eigenvalues --- 0.44301 0.45929 0.47274 0.49579 0.49783 Eigenvalues --- 0.50745 0.52499 0.54142 0.55266 0.59000 Eigenvalues --- 0.62667 0.62923 0.65403 0.66143 0.67237 Eigenvalues --- 0.70060 0.75281 0.96899 1.51704 3.24683 Eigenvalues --- 16.79253 RFO step: Lambda=-8.85009146D-04 EMin= 9.20523254D-04 Quartic linear search produced a step of 0.25752. Iteration 1 RMS(Cart)= 0.09589865 RMS(Int)= 0.00238720 Iteration 2 RMS(Cart)= 0.00541255 RMS(Int)= 0.00015748 Iteration 3 RMS(Cart)= 0.00001440 RMS(Int)= 0.00015737 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015737 ITry= 1 IFail=0 DXMaxC= 5.26D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80220 0.00070 -0.00010 -0.00030 -0.00041 2.80179 R2 2.96388 -0.00072 -0.00045 -0.00367 -0.00412 2.95976 R3 3.11365 0.00199 -0.00026 0.00209 0.00182 3.11548 R4 3.07879 0.00034 0.00105 0.00529 0.00634 3.08512 R5 2.75714 0.00123 0.00051 0.00388 0.00440 2.76154 R6 2.06811 -0.00020 0.00015 0.00087 0.00102 2.06912 R7 2.06925 0.00029 -0.00020 -0.00099 -0.00120 2.06806 R8 2.87548 -0.00013 -0.00013 0.00001 -0.00013 2.87535 R9 2.07303 -0.00001 -0.00003 -0.00024 -0.00027 2.07277 R10 2.76074 -0.00047 -0.00072 -0.00413 -0.00484 2.75590 R11 2.93070 0.00035 -0.00054 -0.00254 -0.00307 2.92763 R12 2.64598 -0.00167 0.00020 0.00031 0.00050 2.64649 R13 2.06683 -0.00004 0.00001 -0.00027 -0.00026 2.06657 R14 2.82976 -0.00138 0.00035 0.00330 0.00365 2.83342 R15 2.90400 -0.00002 -0.00047 -0.00254 -0.00302 2.90097 R16 2.55345 -0.00175 -0.00012 -0.00141 -0.00147 2.55198 R17 2.59651 0.00011 -0.00006 0.00052 0.00050 2.59700 R18 2.05359 -0.00015 0.00008 0.00059 0.00066 2.05425 R19 2.51098 -0.00293 0.00027 -0.00078 -0.00050 2.51048 R20 2.62373 -0.00006 0.00010 -0.00063 -0.00059 2.62314 R21 3.86241 -0.00098 0.00097 -0.00090 0.00011 3.86252 R22 2.69264 -0.00130 0.00037 0.00071 0.00108 2.69372 R23 2.64682 0.00103 0.00008 0.00078 0.00082 2.64764 R24 2.33611 0.00202 -0.00063 -0.00315 -0.00377 2.33234 R25 2.67237 -0.00038 0.00049 0.00348 0.00397 2.67634 R26 1.91737 -0.00006 -0.00002 -0.00032 -0.00034 1.91703 R27 2.61065 0.00079 -0.00027 -0.00107 -0.00134 2.60932 R28 2.58091 -0.00213 0.00099 0.00393 0.00493 2.58584 R29 2.48238 0.00077 -0.00030 -0.00071 -0.00101 2.48137 R30 1.91425 -0.00065 0.00013 -0.00016 -0.00003 1.91422 R31 1.91159 -0.00084 0.00025 0.00023 0.00048 1.91207 R32 2.54724 -0.00016 0.00009 0.00055 0.00064 2.54787 R33 2.07099 -0.00006 -0.00008 -0.00053 -0.00061 2.07037 R34 2.89010 -0.00031 0.00044 0.00247 0.00290 2.89300 R35 2.65896 0.00042 -0.00002 0.00229 0.00227 2.66123 R36 2.07102 -0.00019 0.00009 0.00046 0.00055 2.07157 R37 2.06258 0.00004 -0.00005 -0.00033 -0.00038 2.06220 R38 3.21978 0.00070 0.00067 0.00618 0.00684 3.22662 R39 3.88018 0.00148 -0.00104 0.00008 -0.00096 3.87922 R40 4.00406 0.00060 -0.00118 -0.00343 -0.00461 3.99946 R41 3.98115 0.00014 -0.00051 -0.00471 -0.00526 3.97589 R42 1.92830 -0.00022 0.00027 0.00152 0.00179 1.93009 R43 1.93038 -0.00013 0.00019 0.00108 0.00127 1.93165 R44 2.33216 -0.00704 -0.00848 -0.05585 -0.06433 2.26783 R45 1.92869 -0.00034 0.00025 0.00154 0.00179 1.93048 R46 1.95692 0.00134 0.00012 0.00199 0.00211 1.95903 R47 1.93067 -0.00017 -0.00008 -0.00113 -0.00121 1.92946 R48 1.92790 -0.00009 0.00009 -0.00016 -0.00007 1.92783 R49 1.96409 -0.00112 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0.00030 0.00045 -0.00158 -0.00098 -3.10706 D77 2.97297 0.00003 0.00056 0.00020 0.00072 2.97369 D78 -0.12734 -0.00028 -0.00061 -0.00379 -0.00440 -0.13174 D79 -0.00121 -0.00035 -0.00038 0.00244 0.00195 0.00074 D80 3.12121 -0.00034 -0.00053 0.00161 0.00090 3.12211 D81 -3.01420 0.00016 0.00051 0.00478 0.00533 -3.00887 D82 0.10822 0.00017 0.00036 0.00396 0.00428 0.11250 D83 -3.08100 0.00014 0.00224 0.02381 0.02610 -3.05490 D84 0.08528 0.00020 0.00071 0.00185 0.00258 0.08786 D85 0.09755 -0.00011 0.00121 0.02035 0.02161 0.11916 D86 -3.01936 -0.00005 -0.00033 -0.00161 -0.00190 -3.02126 D87 -3.10791 -0.00011 -0.00075 -0.00184 -0.00262 -3.11054 D88 -0.00374 -0.00002 -0.00048 0.00045 -0.00005 -0.00380 D89 0.05971 -0.00004 -0.00238 -0.02509 -0.02743 0.03228 D90 -3.11931 0.00004 -0.00212 -0.02280 -0.02485 3.13902 D91 -2.99280 0.00011 -0.00344 -0.02389 -0.02733 -3.02013 D92 -0.48523 0.00008 -0.00381 -0.03140 -0.03521 -0.52043 D93 0.18473 0.00002 -0.00369 -0.02615 -0.02986 0.15487 D94 2.69230 -0.00001 -0.00407 -0.03366 -0.03774 2.65457 D95 -0.03446 -0.00009 0.00009 -0.00098 -0.00091 -0.03537 D96 3.06885 -0.00001 0.00035 0.00133 0.00168 3.07053 D97 3.10032 0.00005 -0.00024 -0.00218 -0.00245 3.09787 D98 -0.01826 0.00007 -0.00005 -0.00113 -0.00113 -0.01939 D99 -0.57370 0.00027 -0.00074 0.00411 0.00337 -0.57034 D100 1.46963 -0.00032 -0.00057 0.00548 0.00490 1.47453 D101 -2.68039 -0.00066 -0.00016 0.00455 0.00438 -2.67601 D102 -2.68501 0.00100 -0.00064 0.00452 0.00388 -2.68113 D103 -0.64167 0.00041 -0.00047 0.00588 0.00541 -0.63626 D104 1.49149 0.00006 -0.00006 0.00495 0.00489 1.49638 D105 1.45712 0.00085 -0.00097 0.00688 0.00591 1.46303 D106 -2.78273 0.00026 -0.00081 0.00824 0.00744 -2.77529 D107 -0.64957 -0.00008 -0.00040 0.00732 0.00692 -0.64265 D108 -1.20557 -0.00100 0.00755 0.02432 0.03187 -1.17369 D109 0.96812 0.00019 0.00745 0.02719 0.03464 1.00277 D110 3.13554 0.00040 0.00777 0.02477 0.03253 -3.11512 D111 1.58010 0.00043 0.00573 0.03230 0.03804 1.61813 D112 -0.73946 0.00029 0.00599 0.03370 0.03969 -0.69977 D113 -2.74088 0.00010 0.00608 0.03250 0.03858 -2.70230 D114 0.29465 0.00002 -0.00505 -0.04806 -0.05322 0.24143 D115 2.37447 0.00034 -0.00533 -0.04913 -0.05464 2.31983 D116 -1.80511 0.00008 -0.00369 -0.04308 -0.04684 -1.85195 D117 -3.11333 -0.00020 -0.00577 -0.07759 -0.08324 3.08661 D118 -1.03351 0.00013 -0.00605 -0.07866 -0.08466 -1.11817 D119 1.07010 -0.00013 -0.00441 -0.07260 -0.07687 0.99323 D120 -2.55887 -0.00020 -0.00760 -0.04572 -0.05332 -2.61219 D121 -0.50061 -0.00007 -0.00654 -0.05002 -0.05656 -0.55717 D122 1.55609 -0.00043 -0.00497 -0.03641 -0.04140 1.51469 D123 -0.49425 0.00007 -0.00720 -0.04927 -0.05639 -0.55065 D124 1.56401 0.00020 -0.00613 -0.05357 -0.05963 1.50438 D125 -2.66248 -0.00015 -0.00456 -0.03997 -0.04447 -2.70695 D126 1.62070 0.00007 -0.00603 -0.04326 -0.04933 1.57137 D127 -2.60422 0.00020 -0.00497 -0.04756 -0.05257 -2.65679 D128 -0.54753 -0.00016 -0.00339 -0.03395 -0.03741 -0.58494 D129 -2.86960 -0.00010 -0.00190 -0.00145 -0.00323 -2.87283 D130 -0.79990 -0.00009 -0.00139 -0.00328 -0.00455 -0.80444 D131 1.26303 -0.00011 -0.00008 0.00903 0.00903 1.27205 D132 0.53460 0.00015 -0.00094 0.02732 0.02628 0.56088 D133 2.60430 0.00016 -0.00043 0.02549 0.02496 2.62927 D134 -1.61596 0.00014 0.00088 0.03781 0.03854 -1.57742 D135 -2.90117 0.00064 0.02644 -0.02097 0.00583 -2.89534 D136 -0.88189 0.00040 0.02457 -0.03293 -0.00818 -0.89007 D137 1.16749 0.00066 0.02785 -0.01561 0.01243 1.17991 D138 0.27055 0.00018 0.02481 -0.01388 0.01128 0.28183 D139 2.28983 -0.00007 0.02294 -0.02584 -0.00273 2.28710 D140 -1.94398 0.00020 0.02621 -0.00852 0.01788 -1.92611 D141 -2.79365 0.00025 0.00818 0.07643 0.08462 -2.70903 D142 -0.86349 0.00040 0.00823 0.07743 0.08566 -0.77783 D143 1.57826 0.00043 0.00858 0.07994 0.08852 1.66678 D144 3.04028 -0.00003 -0.00215 -0.02157 -0.02372 3.01656 D145 -1.17070 -0.00003 -0.00225 -0.02287 -0.02512 -1.19582 D146 0.94967 -0.00006 -0.00233 -0.02359 -0.02593 0.92375 D147 -0.47801 0.00002 0.00381 0.03943 0.04324 -0.43477 D148 1.63286 0.00003 0.00354 0.03716 0.04071 1.67356 D149 -2.58007 0.00005 0.00355 0.03712 0.04067 -2.53941 Item Value Threshold Converged? Maximum Force 0.007140 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.525537 0.001800 NO RMS Displacement 0.098399 0.001200 NO Predicted change in Energy=-5.331530D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:31:17 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.300265 14.143406 0.006694 2 8 0 21.689014 13.852395 0.436711 3 8 0 19.104931 13.456112 0.749600 4 8 0 19.892558 15.738997 0.083350 5 6 0 20.579322 16.645447 -0.834378 6 1 0 20.280870 16.364272 -1.849635 7 1 0 21.663115 16.528212 -0.737976 8 6 0 20.256910 18.114853 -0.606185 9 1 0 20.738543 18.650145 -1.433587 10 8 0 18.827741 18.386065 -0.709808 11 6 0 18.348373 18.990183 0.459183 12 1 0 18.049371 20.028886 0.293007 13 7 0 17.096224 18.241339 0.804858 14 6 0 17.144559 16.892093 0.835087 15 1 0 18.063544 16.343831 0.643817 16 7 0 15.948043 16.351702 1.038091 17 6 0 15.059857 17.416418 1.104000 18 6 0 13.634854 17.448039 1.120936 19 8 0 12.831861 16.511720 1.078383 20 7 0 13.175547 18.787413 1.150851 21 1 0 12.170279 18.886625 1.244114 22 6 0 13.974925 19.909894 1.063585 23 7 0 13.350458 21.124498 1.148479 24 1 0 13.954290 21.917867 0.969487 25 1 0 12.397101 21.223062 0.824160 26 7 0 15.281673 19.861199 0.944309 27 6 0 15.780864 18.608813 0.957897 28 6 0 20.709319 18.787473 0.714057 29 1 0 21.524234 18.234181 1.193755 30 6 0 19.422071 18.814878 1.542263 31 1 0 19.277922 17.862475 2.065582 32 1 0 19.430070 19.631521 2.266074 33 8 0 21.074319 20.128683 0.487936 34 78 0 15.949530 14.309502 1.122804 35 7 0 17.529879 14.374242 2.431345 36 7 0 14.262867 14.294055 -0.155542 37 7 0 16.529118 12.300181 0.891927 38 1 0 16.109981 11.836793 0.085497 39 1 0 17.548450 12.407091 0.695574 40 1 0 16.400280 11.690139 1.699751 41 1 0 13.752033 13.410468 -0.199338 42 1 0 13.605823 15.004365 0.216541 43 1 0 14.534170 14.543012 -1.107860 44 1 0 17.678872 15.310800 2.810599 45 1 0 17.383423 13.763116 3.237533 46 1 0 18.457125 14.023488 1.755042 47 15 0 22.480950 20.297526 -0.465105 48 8 0 22.057382 20.430248 -1.902168 49 8 0 23.432565 19.229989 -0.007035 50 8 0 22.846341 21.786640 0.161102 51 6 0 23.635702 22.629520 -0.665074 52 1 0 23.681865 23.609822 -0.177367 53 1 0 24.660211 22.245396 -0.773509 54 1 0 23.194230 22.734089 -1.663517 55 8 0 20.029745 13.817347 -1.569950 56 6 0 21.062355 13.203683 -2.357340 57 1 0 22.050898 13.410035 -1.941503 58 1 0 20.903747 12.119449 -2.389481 59 1 0 20.983326 13.612825 -3.368364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1165555 0.0603508 0.0422106 Leave Link 202 at Mon Dec 8 19:31:17 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4643.2165629444 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:31:17 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15011 LenP2D= 49611. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.27D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 566 566 566 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:31:18 2025, MaxMem= 4026531840 cpu: 10.2 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:31:18 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.024848 -0.008105 0.101066 Rot= 0.999999 0.001357 0.000033 -0.000008 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.29581603369 Leave Link 401 at Mon Dec 8 19:31:19 2025, MaxMem= 4026531840 cpu: 34.7 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.42663705332 DIIS: error= 6.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.42663705332 IErMin= 1 ErrMin= 6.30D-03 ErrMax= 6.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-02 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.845 Goal= None Shift= 0.000 GapD= 1.845 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.92D-04 MaxDP=2.18D-02 OVMax= 2.85D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.92D-04 CP: 9.99D-01 E= -2465.46754191722 Delta-E= -0.040904863901 Rises=F Damp=F DIIS: error= 6.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46754191722 IErMin= 2 ErrMin= 6.42D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-04 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 Coeff-Com: -0.281D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.279D-01 0.103D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=7.03D-03 DE=-4.09D-02 OVMax= 8.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 9.99D-01 1.05D+00 E= -2465.46691666950 Delta-E= 0.000625247721 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46754191722 IErMin= 2 ErrMin= 6.42D-04 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 6.94D-04 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.397D-01 0.656D+00 0.383D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: -0.843D-02 0.651D+00 0.357D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=4.84D-03 DE= 6.25D-04 OVMax= 6.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 9.99D-01 1.07D+00 4.46D-01 E= -2465.46831907310 Delta-E= -0.001402403594 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46831907310 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 6.94D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.136D-01 0.177D+00 0.137D+00 0.699D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.136D-01 0.177D+00 0.137D+00 0.700D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=8.14D-04 DE=-1.40D-03 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.99D-01 1.07D+00 4.82D-01 8.40D-01 E= -2465.46832834046 Delta-E= -0.000009267364 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46832834046 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.397D-02 0.368D-01 0.435D-01 0.453D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.342D+00 0.658D+00 Coeff: -0.396D-02 0.368D-01 0.435D-01 0.453D+00 0.471D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=4.28D-04 DE=-9.27D-06 OVMax= 8.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 9.99D-01 1.07D+00 4.78D-01 9.13D-01 5.74D-01 E= -2465.46833751673 Delta-E= -0.000009176271 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46833751673 IErMin= 6 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-03-0.218D-02 0.698D-02 0.160D+00 0.257D+00 0.579D+00 Coeff: -0.531D-03-0.218D-02 0.698D-02 0.160D+00 0.257D+00 0.579D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.00D-04 DE=-9.18D-06 OVMax= 3.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 9.99D-01 1.07D+00 4.82D-01 9.27D-01 6.49D-01 CP: 6.62D-01 E= -2465.46833807153 Delta-E= -0.000000554797 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46833807153 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 7.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.717D-02-0.159D-02 0.439D-01 0.107D+00 0.386D+00 Coeff-Com: 0.472D+00 Coeff: 0.203D-03-0.717D-02-0.159D-02 0.439D-01 0.107D+00 0.386D+00 Coeff: 0.472D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=8.41D-05 DE=-5.55D-07 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 9.99D-01 1.07D+00 4.82D-01 9.33D-01 6.48D-01 CP: 7.48D-01 6.48D-01 E= -2465.46833823699 Delta-E= -0.000000165460 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46833823699 IErMin= 8 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-09 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.370D-02-0.146D-02 0.944D-02 0.339D-01 0.151D+00 Coeff-Com: 0.240D+00 0.570D+00 Coeff: 0.151D-03-0.370D-02-0.146D-02 0.944D-02 0.339D-01 0.151D+00 Coeff: 0.240D+00 0.570D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=1.66D-05 DE=-1.65D-07 OVMax= 3.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 9.99D-01 1.07D+00 4.83D-01 9.33D-01 6.55D-01 CP: 7.62D-01 6.98D-01 7.79D-01 E= -2465.46833824395 Delta-E= -0.000000006963 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46833824395 IErMin= 9 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 7.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-04-0.103D-02-0.644D-03-0.220D-02 0.132D-02 0.227D-01 Coeff-Com: 0.609D-01 0.355D+00 0.564D+00 Coeff: 0.607D-04-0.103D-02-0.644D-03-0.220D-02 0.132D-02 0.227D-01 Coeff: 0.609D-01 0.355D+00 0.564D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=9.57D-06 DE=-6.96D-09 OVMax= 1.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 9.99D-01 1.07D+00 4.83D-01 9.34D-01 6.56D-01 CP: 7.70D-01 7.10D-01 8.99D-01 8.16D-01 E= -2465.46833824579 Delta-E= -0.000000001843 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46833824579 IErMin=10 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-05 0.173D-03-0.722D-04-0.317D-02-0.619D-02-0.178D-01 Coeff-Com: -0.140D-01 0.919D-01 0.333D+00 0.616D+00 Coeff: 0.556D-05 0.173D-03-0.722D-04-0.317D-02-0.619D-02-0.178D-01 Coeff: -0.140D-01 0.919D-01 0.333D+00 0.616D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=4.97D-06 DE=-1.84D-09 OVMax= 7.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 9.99D-01 1.07D+00 4.83D-01 9.34D-01 6.57D-01 CP: 7.72D-01 7.26D-01 9.38D-01 9.12D-01 7.28D-01 E= -2465.46833824597 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46833824597 IErMin=11 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.209D-03 0.336D-04-0.141D-02-0.341D-02-0.118D-01 Coeff-Com: -0.140D-01 0.105D-01 0.113D+00 0.324D+00 0.583D+00 Coeff: -0.349D-05 0.209D-03 0.336D-04-0.141D-02-0.341D-02-0.118D-01 Coeff: -0.140D-01 0.105D-01 0.113D+00 0.324D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.43D-06 DE=-1.82D-10 OVMax= 2.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.99D-01 1.07D+00 4.83D-01 9.35D-01 6.57D-01 CP: 7.72D-01 7.27D-01 9.50D-01 9.34D-01 8.03D-01 CP: 7.88D-01 E= -2465.46833824622 Delta-E= -0.000000000245 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46833824622 IErMin=12 ErrMin= 9.86D-08 ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-05 0.104D-03 0.296D-04-0.423D-03-0.122D-02-0.469D-02 Coeff-Com: -0.657D-02-0.654D-02 0.216D-01 0.112D+00 0.363D+00 0.523D+00 Coeff: -0.291D-05 0.104D-03 0.296D-04-0.423D-03-0.122D-02-0.469D-02 Coeff: -0.657D-02-0.654D-02 0.216D-01 0.112D+00 0.363D+00 0.523D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=6.90D-07 DE=-2.45D-10 OVMax= 7.30D-07 SCF Done: E(RB3LYP) = -2465.46833825 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0386 KE= 2.373836263711D+03 PE=-1.505545364407D+04 EE= 5.572932479172D+03 Leave Link 502 at Mon Dec 8 19:31:52 2025, MaxMem= 4026531840 cpu: 777.2 elap: 32.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:31:52 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= 19306 NPrTT= 120500 LenC2= 15011 LenP2D= 49611. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:31:52 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:31:52 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:32:01 2025, MaxMem= 4026531840 cpu: 210.2 elap: 8.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.23945775D+01-4.50364286D+00 1.55623801D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003619826 -0.003736456 0.002083906 2 8 0.000710888 0.000211105 -0.000275340 3 8 0.003588192 0.000609895 -0.001877881 4 8 0.000553506 0.003325523 -0.000187373 5 6 -0.003354272 -0.000717926 0.000172169 6 1 -0.000097766 0.000249337 0.000248102 7 1 0.000427801 -0.000210186 0.001261098 8 6 0.003842464 0.000424895 -0.002444011 9 1 -0.000236232 0.000462071 0.000090579 10 8 -0.001186777 -0.000217240 0.000537495 11 6 -0.002049275 0.000271170 -0.000761246 12 1 0.000104173 0.000011413 0.000171412 13 7 0.001083249 -0.000910306 -0.001301809 14 6 -0.001073406 -0.001239271 0.000288043 15 1 0.000002849 0.000539683 0.000290913 16 7 0.001501576 0.001635284 0.001598546 17 6 -0.001873819 -0.000361794 -0.000299568 18 6 0.003561815 0.004492970 -0.000288847 19 8 -0.002573193 -0.003130548 0.000276566 20 7 -0.000217937 -0.001766118 0.000334176 21 1 -0.000145956 -0.000351972 -0.000368105 22 6 -0.002067562 0.004304196 0.000051718 23 7 0.000940418 -0.002569961 -0.000027118 24 1 -0.000225102 -0.000729475 -0.000413995 25 1 0.000842643 -0.000187797 0.000463566 26 7 0.001082317 -0.000426130 -0.000020644 27 6 0.000631195 -0.000221450 0.000651001 28 6 -0.000208324 0.000110660 0.002103752 29 1 -0.000164295 -0.000199783 -0.000228138 30 6 0.000829907 0.000994653 -0.000483342 31 1 0.000437647 0.000419972 -0.000073285 32 1 0.000097734 -0.000097710 0.000356593 33 8 0.000299189 -0.000690267 -0.000642572 34 78 -0.000513450 -0.001989039 -0.002311493 35 7 0.009135177 0.000925509 -0.002084331 36 7 -0.000615328 -0.003302231 0.000362554 37 7 -0.003222629 -0.000682552 -0.002058452 38 1 -0.000181803 -0.001020787 0.000622486 39 1 0.000784286 0.000825732 0.000582044 40 1 0.000303440 -0.000536893 0.000284852 41 1 0.001706085 0.000076372 0.000016292 42 1 0.001154184 0.002102463 -0.001062719 43 1 -0.002093370 0.001321797 -0.000458902 44 1 0.000136695 -0.000703022 -0.000081933 45 1 0.000884703 0.000040042 -0.000684401 46 1 -0.009196224 0.002399689 0.005774631 47 15 0.000336940 0.001900636 0.002158273 48 8 0.000061533 0.000242404 -0.000933048 49 8 -0.000159394 -0.000245381 -0.000155429 50 8 0.000187172 -0.001796007 -0.000765260 51 6 -0.000192011 0.000794901 -0.000465357 52 1 0.000002520 -0.000029306 -0.000071085 53 1 -0.000022700 -0.000112075 0.000245686 54 1 -0.000077961 -0.000080599 0.000358836 55 8 0.000631368 -0.000393992 -0.000286611 56 6 -0.000817631 0.000139013 -0.000067752 57 1 -0.000071096 0.000051772 0.000054017 58 1 0.000279430 -0.000053927 -0.000330889 59 1 0.000116244 -0.000172958 0.000071629 ------------------------------------------------------------------- Cartesian Forces: Max 0.009196224 RMS 0.001682287 Leave Link 716 at Mon Dec 8 19:32:01 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 0.011061042 RMS 0.001252894 Search for a local minimum. Step number 36 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12529D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -5.88D-04 DEPred=-5.33D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 3.0380D+00 1.2607D+00 Trust test= 1.10D+00 RLast= 4.20D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 ITU= 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00123 0.00176 0.00435 0.00514 Eigenvalues --- 0.00608 0.00654 0.00706 0.00884 0.01022 Eigenvalues --- 0.01105 0.01227 0.01406 0.01449 0.01558 Eigenvalues --- 0.01689 0.01759 0.01880 0.01942 0.02095 Eigenvalues --- 0.02283 0.02383 0.02494 0.02836 0.02980 Eigenvalues --- 0.03107 0.03218 0.03280 0.03431 0.03490 Eigenvalues --- 0.03632 0.03650 0.03879 0.03936 0.04008 Eigenvalues --- 0.04213 0.04376 0.04819 0.04877 0.05135 Eigenvalues --- 0.05381 0.05594 0.05781 0.05866 0.06075 Eigenvalues --- 0.06327 0.06617 0.06946 0.07440 0.07516 Eigenvalues --- 0.08116 0.08908 0.09750 0.09926 0.10222 Eigenvalues --- 0.10300 0.10511 0.10891 0.11582 0.11745 Eigenvalues --- 0.12461 0.12704 0.13848 0.14481 0.14516 Eigenvalues --- 0.14849 0.15302 0.15347 0.15627 0.15700 Eigenvalues --- 0.15815 0.15854 0.15918 0.15970 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16023 Eigenvalues --- 0.16048 0.16067 0.16086 0.16446 0.16567 Eigenvalues --- 0.17032 0.17399 0.17617 0.17776 0.18929 Eigenvalues --- 0.19193 0.20188 0.20644 0.21209 0.21337 Eigenvalues --- 0.21853 0.23034 0.23534 0.23676 0.24051 Eigenvalues --- 0.24659 0.24876 0.24918 0.24948 0.25004 Eigenvalues --- 0.25099 0.25206 0.25286 0.25581 0.26716 Eigenvalues --- 0.27851 0.28348 0.29502 0.30969 0.31836 Eigenvalues --- 0.33217 0.33747 0.33994 0.34182 0.34194 Eigenvalues --- 0.34270 0.34299 0.34318 0.34388 0.34414 Eigenvalues --- 0.34538 0.34629 0.34710 0.34736 0.34880 Eigenvalues --- 0.35067 0.35893 0.36328 0.36851 0.37607 Eigenvalues --- 0.38756 0.40386 0.40841 0.42035 0.42686 Eigenvalues --- 0.43148 0.43313 0.43347 0.43497 0.43559 Eigenvalues --- 0.43639 0.43776 0.43975 0.44085 0.44297 Eigenvalues --- 0.45123 0.46240 0.47683 0.49719 0.50447 Eigenvalues --- 0.51611 0.52524 0.54923 0.55091 0.59198 Eigenvalues --- 0.62763 0.63665 0.65060 0.66117 0.66537 Eigenvalues --- 0.68286 0.73741 0.95469 1.51525 3.30954 Eigenvalues --- 17.70474 RFO step: Lambda=-1.78996055D-03 EMin= 9.90705247D-04 Quartic linear search produced a step of 0.17115. Iteration 1 RMS(Cart)= 0.15248423 RMS(Int)= 0.00572524 Iteration 2 RMS(Cart)= 0.01338471 RMS(Int)= 0.00018029 Iteration 3 RMS(Cart)= 0.00009422 RMS(Int)= 0.00017728 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017728 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80179 0.00054 -0.00007 0.00153 0.00146 2.80325 R2 2.95976 -0.00390 -0.00071 -0.01509 -0.01579 2.94397 R3 3.11548 0.00347 0.00031 0.00672 0.00703 3.12251 R4 3.08512 0.00061 0.00108 0.01180 0.01289 3.09801 R5 2.76154 -0.00115 0.00075 0.00145 0.00221 2.76374 R6 2.06912 -0.00027 0.00017 0.00063 0.00081 2.06993 R7 2.06806 0.00056 -0.00020 -0.00025 -0.00045 2.06760 R8 2.87535 0.00020 -0.00002 0.00016 0.00014 2.87549 R9 2.07277 0.00005 -0.00005 -0.00126 -0.00131 2.07146 R10 2.75590 0.00165 -0.00083 -0.00372 -0.00454 2.75137 R11 2.92763 0.00087 -0.00052 -0.00182 -0.00234 2.92529 R12 2.64649 0.00013 0.00009 -0.00200 -0.00191 2.64458 R13 2.06657 -0.00004 -0.00004 -0.00059 -0.00064 2.06593 R14 2.83342 0.00097 0.00062 0.00555 0.00618 2.83959 R15 2.90097 0.00133 -0.00052 -0.00406 -0.00458 2.89639 R16 2.55198 0.00158 -0.00025 -0.00215 -0.00235 2.54963 R17 2.59700 -0.00016 0.00008 -0.00032 -0.00021 2.59679 R18 2.05425 -0.00032 0.00011 0.00041 0.00053 2.05478 R19 2.51048 0.00115 -0.00009 -0.00135 -0.00142 2.50906 R20 2.62314 -0.00120 -0.00010 0.00129 0.00115 2.62429 R21 3.86252 0.00048 0.00002 -0.00509 -0.00504 3.85748 R22 2.69372 -0.00120 0.00019 -0.00109 -0.00090 2.69282 R23 2.64764 -0.00114 0.00014 0.00092 0.00102 2.64866 R24 2.33234 0.00404 -0.00065 -0.00138 -0.00203 2.33031 R25 2.67634 -0.00159 0.00068 0.00256 0.00325 2.67958 R26 1.91703 0.00008 -0.00006 -0.00055 -0.00060 1.91642 R27 2.60932 0.00072 -0.00023 -0.00046 -0.00069 2.60863 R28 2.58584 -0.00380 0.00084 -0.00009 0.00075 2.58659 R29 2.48137 0.00107 -0.00017 -0.00030 -0.00048 2.48089 R30 1.91422 -0.00063 -0.00001 -0.00172 -0.00172 1.91249 R31 1.91207 -0.00096 0.00008 -0.00188 -0.00180 1.91027 R32 2.54787 -0.00010 0.00011 0.00030 0.00041 2.54828 R33 2.07037 -0.00012 -0.00010 -0.00123 -0.00133 2.06904 R34 2.89300 -0.00019 0.00050 0.00228 0.00277 2.89577 R35 2.66123 0.00014 0.00039 0.00344 0.00383 2.66506 R36 2.07157 -0.00046 0.00009 0.00039 0.00049 2.07206 R37 2.06220 0.00016 -0.00007 -0.00044 -0.00051 2.06170 R38 3.22662 -0.00003 0.00117 0.01000 0.01117 3.23779 R39 3.87922 0.00268 -0.00016 0.01431 0.01414 3.89336 R40 3.99946 0.00057 -0.00079 -0.00741 -0.00820 3.99126 R41 3.97589 0.00078 -0.00090 -0.00381 -0.00474 3.97114 R42 1.93009 -0.00066 0.00031 0.00158 0.00188 1.93197 R43 1.93165 -0.00069 0.00022 0.00120 0.00142 1.93307 R44 2.26783 -0.01106 -0.01101 -0.13669 -0.14770 2.12013 R45 1.93048 -0.00092 0.00031 0.00129 0.00159 1.93207 R46 1.95903 0.00033 0.00036 0.00477 0.00513 1.96416 R47 1.92946 0.00019 -0.00021 -0.00184 -0.00205 1.92741 R48 1.92783 0.00005 -0.00001 0.00053 0.00052 1.92834 R49 1.97205 0.00074 0.00136 0.00803 0.00939 1.98144 R50 1.92838 0.00051 -0.00014 -0.00029 -0.00042 1.92796 R51 2.84225 0.00089 -0.00030 -0.00218 -0.00247 2.83978 R52 2.83776 0.00003 0.00007 0.00143 0.00149 2.83925 R53 3.12983 -0.00139 0.00061 0.00456 0.00518 3.13500 R54 2.68321 0.00014 0.00013 0.00138 0.00151 2.68472 R55 2.07094 -0.00006 0.00004 0.00023 0.00027 2.07121 R56 2.07778 -0.00001 0.00007 0.00016 0.00022 2.07800 R57 2.07244 -0.00030 -0.00007 -0.00076 -0.00083 2.07161 R58 2.71414 -0.00019 0.00024 -0.00094 -0.00070 2.71344 R59 2.06380 -0.00003 -0.00007 -0.00036 -0.00043 2.06337 R60 2.07160 0.00002 -0.00001 0.00029 0.00028 2.07188 R61 2.06648 -0.00014 0.00010 0.00066 0.00077 2.06724 A1 2.08421 -0.00030 0.00066 0.00610 0.00678 2.09099 A2 1.99119 -0.00095 -0.00046 -0.00821 -0.00881 1.98237 A3 1.97807 -0.00029 -0.00065 -0.01052 -0.01130 1.96677 A4 1.78637 0.00238 0.00040 0.01232 0.01273 1.79910 A5 1.81726 -0.00044 0.00037 0.01017 0.01056 1.82782 A6 1.76932 -0.00019 -0.00033 -0.00962 -0.01004 1.75927 A7 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-0.00235 -0.00876 2.64581 D95 -0.03537 0.00001 -0.00016 0.00265 0.00247 -0.03290 D96 3.07053 -0.00002 0.00029 0.00631 0.00659 3.07712 D97 3.09787 -0.00015 -0.00042 -0.00429 -0.00480 3.09307 D98 -0.01939 0.00001 -0.00019 -0.00548 -0.00561 -0.02501 D99 -0.57034 0.00027 0.00058 0.01109 0.01166 -0.55868 D100 1.47453 0.00034 0.00084 0.01177 0.01259 1.48712 D101 -2.67601 -0.00006 0.00075 0.00880 0.00955 -2.66647 D102 -2.68113 0.00013 0.00066 0.01281 0.01347 -2.66765 D103 -0.63626 0.00019 0.00093 0.01348 0.01441 -0.62185 D104 1.49638 -0.00021 0.00084 0.01052 0.01136 1.50775 D105 1.46303 0.00050 0.00101 0.01607 0.01708 1.48011 D106 -2.77529 0.00057 0.00127 0.01675 0.01802 -2.75728 D107 -0.64265 0.00017 0.00118 0.01378 0.01497 -0.62768 D108 -1.17369 -0.00032 0.00546 0.02859 0.03402 -1.13967 D109 1.00277 -0.00022 0.00593 0.03236 0.03829 1.04106 D110 -3.11512 -0.00034 0.00557 0.02980 0.03539 -3.07973 D111 1.61813 0.00043 0.00651 0.07674 0.08325 1.70139 D112 -0.69977 0.00046 0.00679 0.07823 0.08501 -0.61477 D113 -2.70230 0.00020 0.00660 0.07858 0.08519 -2.61712 D114 0.24143 -0.00078 -0.00911 -0.03666 -0.04586 0.19557 D115 2.31983 -0.00009 -0.00935 -0.02505 -0.03450 2.28534 D116 -1.85195 -0.00092 -0.00802 -0.03599 -0.04405 -1.89600 D117 3.08661 0.00038 -0.01425 -0.04563 -0.05980 3.02681 D118 -1.11817 0.00107 -0.01449 -0.03402 -0.04844 -1.16661 D119 0.99323 0.00023 -0.01316 -0.04496 -0.05800 0.93524 D120 -2.61219 -0.00003 -0.00913 0.00570 -0.00339 -2.61558 D121 -0.55717 0.00039 -0.00968 -0.00652 -0.01619 -0.57335 D122 1.51469 -0.00075 -0.00709 0.01093 0.00393 1.51862 D123 -0.55065 0.00021 -0.00965 0.01385 0.00421 -0.54644 D124 1.50438 0.00063 -0.01021 0.00163 -0.00859 1.49579 D125 -2.70695 -0.00051 -0.00761 0.01908 0.01153 -2.69542 D126 1.57137 -0.00001 -0.00844 0.00503 -0.00349 1.56787 D127 -2.65679 0.00041 -0.00900 -0.00719 -0.01629 -2.67309 D128 -0.58494 -0.00072 -0.00640 0.01026 0.00383 -0.58111 D129 -2.87283 0.00053 -0.00055 0.03868 0.03821 -2.83462 D130 -0.80444 0.00106 -0.00078 0.02879 0.02806 -0.77638 D131 1.27205 0.00052 0.00154 0.04683 0.04834 1.32039 D132 0.56088 -0.00060 0.00450 0.04754 0.05206 0.61294 D133 2.62927 -0.00007 0.00427 0.03765 0.04191 2.67118 D134 -1.57742 -0.00061 0.00660 0.05569 0.06219 -1.51523 D135 -2.89534 -0.00022 0.00100 0.05201 0.05336 -2.84198 D136 -0.89007 0.00008 -0.00140 0.04082 0.03956 -0.85051 D137 1.17991 -0.00061 0.00213 0.06775 0.06981 1.24973 D138 0.28183 -0.00015 0.00193 0.05773 0.05995 0.34178 D139 2.28710 0.00016 -0.00047 0.04654 0.04615 2.33325 D140 -1.92611 -0.00054 0.00306 0.07347 0.07640 -1.84970 D141 -2.70903 0.00019 0.01448 0.07241 0.08689 -2.62214 D142 -0.77783 0.00043 0.01466 0.07430 0.08896 -0.68887 D143 1.66678 0.00024 0.01515 0.07826 0.09342 1.76020 D144 3.01656 -0.00004 -0.00406 -0.01890 -0.02296 2.99360 D145 -1.19582 -0.00006 -0.00430 -0.01988 -0.02418 -1.22000 D146 0.92375 -0.00004 -0.00444 -0.02082 -0.02526 0.89849 D147 -0.43477 -0.00005 0.00740 0.01679 0.02419 -0.41057 D148 1.67356 0.00005 0.00697 0.01418 0.02115 1.69471 D149 -2.53941 0.00013 0.00696 0.01453 0.02149 -2.51792 Item Value Threshold Converged? Maximum Force 0.011061 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 1.085855 0.001800 NO RMS Displacement 0.161067 0.001200 NO Predicted change in Energy=-1.146407D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:32:01 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.301212 14.138170 -0.026566 2 8 0 21.751852 13.869472 0.128234 3 8 0 19.277828 13.426438 0.907845 4 8 0 19.904108 15.734365 0.130818 5 6 0 20.561203 16.646847 -0.804349 6 1 0 20.232443 16.370582 -1.812024 7 1 0 21.648073 16.536948 -0.743081 8 6 0 20.244325 18.115692 -0.564598 9 1 0 20.722287 18.646847 -1.395869 10 8 0 18.820201 18.398934 -0.671685 11 6 0 18.346633 19.013280 0.493119 12 1 0 18.053410 20.051308 0.315070 13 7 0 17.089571 18.273155 0.853614 14 6 0 17.164966 16.927803 0.922210 15 1 0 18.101410 16.396595 0.769879 16 7 0 15.975817 16.364199 1.098740 17 6 0 15.062199 17.409970 1.085019 18 6 0 13.638367 17.402574 1.028280 19 8 0 12.864935 16.443206 0.982768 20 7 0 13.145864 18.731955 0.999278 21 1 0 12.137061 18.813658 1.063269 22 6 0 13.921854 19.870789 0.918787 23 7 0 13.262260 21.070060 0.932847 24 1 0 13.857252 21.878054 0.801050 25 1 0 12.327576 21.140008 0.554246 26 7 0 15.233488 19.854463 0.865159 27 6 0 15.761366 18.615647 0.936616 28 6 0 20.706457 18.779660 0.755202 29 1 0 21.506544 18.209025 1.237919 30 6 0 19.414710 18.834409 1.577739 31 1 0 19.256122 17.889421 2.110774 32 1 0 19.432859 19.657286 2.293861 33 8 0 21.099372 20.116762 0.539136 34 78 0 16.063002 14.326983 1.193703 35 7 0 17.598297 14.459430 2.561210 36 7 0 14.415387 14.249912 -0.125512 37 7 0 16.729375 12.349092 0.948885 38 1 0 16.370105 11.939236 0.086196 39 1 0 17.762120 12.479808 0.823300 40 1 0 16.555462 11.687085 1.705439 41 1 0 13.926750 13.352067 -0.146226 42 1 0 13.725719 14.953694 0.205215 43 1 0 14.716122 14.465282 -1.076016 44 1 0 17.728013 15.409963 2.914582 45 1 0 17.436620 13.869198 3.380898 46 1 0 18.509289 14.125079 1.998168 47 15 0 22.487560 20.257289 -0.455255 48 8 0 22.028872 20.538614 -1.858361 49 8 0 23.358531 19.081466 -0.114282 50 8 0 22.998052 21.659187 0.270186 51 6 0 23.733314 22.554873 -0.551708 52 1 0 23.862000 23.483284 0.016435 53 1 0 24.728578 22.156618 -0.796717 54 1 0 23.203003 22.763716 -1.488145 55 8 0 19.760460 13.835316 -1.544289 56 6 0 20.657350 13.271531 -2.513578 57 1 0 21.697448 13.482083 -2.256517 58 1 0 20.510127 12.185982 -2.558169 59 1 0 20.408716 13.712146 -3.483495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1167390 0.0612001 0.0429676 Leave Link 202 at Mon Dec 8 19:32:01 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4654.9365301875 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:32:01 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= 19306 NPrTT= 120500 LenC2= 15079 LenP2D= 49812. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.31D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 564 565 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:32:02 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:32:02 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.136401 -0.102577 0.216133 Rot= 0.999996 0.002051 -0.000958 -0.001389 Ang= 0.30 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30489898763 Leave Link 401 at Mon Dec 8 19:32:03 2025, MaxMem= 4026531840 cpu: 34.9 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.36404283388 DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.36404283388 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-02 BMatP= 6.57D-02 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.50D-03 MaxDP=2.03D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.48D-03 CP: 9.85D-01 E= -2463.94863067988 Delta-E= 1.415412154000 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 6.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2465.36404283388 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 6.62D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D+00 BMatP= 6.57D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D+00 0.248D-01 Coeff: 0.975D+00 0.248D-01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.00D-04 MaxDP=5.07D-02 DE= 1.42D+00 OVMax= 2.22D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.87D-04 CP: 9.99D-01 5.76D-02 E= -2465.46154097296 Delta-E= -1.512910293075 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.46154097296 IErMin= 3 ErrMin= 3.91D-03 ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.64D-03 BMatP= 6.57D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01 0.503D-01 0.920D+00 Coeff: 0.298D-01 0.503D-01 0.920D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=2.45D-02 DE=-1.51D+00 OVMax= 2.02D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 9.98D-01 1.00D-01 9.56D-01 E= -2465.46232930644 Delta-E= -0.000788333480 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46232930644 IErMin= 4 ErrMin= 2.97D-03 ErrMax= 2.97D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.02D-03 BMatP= 9.64D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-01 0.304D-01 0.597D+00 0.409D+00 Coeff: -0.361D-01 0.304D-01 0.597D+00 0.409D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.43D-02 DE=-7.88D-04 OVMax= 1.28D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.63D-05 CP: 9.98D-01 1.02D-01 1.00D+00 4.45D-01 E= -2465.46939870940 Delta-E= -0.007069402959 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46939870940 IErMin= 5 ErrMin= 5.16D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-04 BMatP= 9.02D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.684D-02 0.187D+00 0.176D+00 0.644D+00 Coeff: -0.140D-01 0.684D-02 0.187D+00 0.176D+00 0.644D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=2.49D-03 DE=-7.07D-03 OVMax= 2.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 9.98D-01 1.01D-01 1.00D+00 4.80D-01 7.22D-01 E= -2465.46953167118 Delta-E= -0.000132961777 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46953167118 IErMin= 6 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-05 BMatP= 1.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.870D-03 0.466D-01 0.591D-01 0.363D+00 0.535D+00 Coeff: -0.404D-02 0.870D-03 0.466D-01 0.591D-01 0.363D+00 0.535D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=5.73D-04 DE=-1.33D-04 OVMax= 1.09D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.65D-06 CP: 9.98D-01 1.01D-01 1.00D+00 4.81D-01 7.85D-01 CP: 6.74D-01 E= -2465.46955749452 Delta-E= -0.000025823345 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46955749452 IErMin= 7 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.577D-04 0.109D-01 0.192D-01 0.154D+00 0.312D+00 Coeff-Com: 0.504D+00 Coeff: -0.117D-02-0.577D-04 0.109D-01 0.192D-01 0.154D+00 0.312D+00 Coeff: 0.504D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=3.70D-04 DE=-2.58D-05 OVMax= 5.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 9.98D-01 1.01D-01 1.00D+00 4.83D-01 7.91D-01 CP: 7.15D-01 5.94D-01 E= -2465.46956046779 Delta-E= -0.000002973265 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46956046779 IErMin= 8 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.18D-07 BMatP= 3.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03-0.191D-03-0.169D-03 0.362D-02 0.465D-01 0.122D+00 Coeff-Com: 0.322D+00 0.506D+00 Coeff: -0.178D-03-0.191D-03-0.169D-03 0.362D-02 0.465D-01 0.122D+00 Coeff: 0.322D+00 0.506D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.65D-04 DE=-2.97D-06 OVMax= 1.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 9.98D-01 1.01D-01 1.00D+00 4.83D-01 7.93D-01 CP: 7.17D-01 6.97D-01 7.47D-01 E= -2465.46956098909 Delta-E= -0.000000521308 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46956098909 IErMin= 9 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-08 BMatP= 6.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04-0.109D-03-0.160D-02-0.417D-03 0.709D-02 0.301D-01 Coeff-Com: 0.122D+00 0.286D+00 0.557D+00 Coeff: 0.464D-04-0.109D-03-0.160D-02-0.417D-03 0.709D-02 0.301D-01 Coeff: 0.122D+00 0.286D+00 0.557D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=4.24D-05 DE=-5.21D-07 OVMax= 6.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 9.98D-01 1.01D-01 1.00D+00 4.83D-01 7.94D-01 CP: 7.27D-01 7.07D-01 8.15D-01 7.60D-01 E= -2465.46956104251 Delta-E= -0.000000053418 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46956104251 IErMin=10 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-09 BMatP= 5.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-04-0.267D-04-0.808D-03-0.704D-03-0.255D-02-0.139D-02 Coeff-Com: 0.190D-01 0.722D-01 0.285D+00 0.630D+00 Coeff: 0.471D-04-0.267D-04-0.808D-03-0.704D-03-0.255D-02-0.139D-02 Coeff: 0.190D-01 0.722D-01 0.285D+00 0.630D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.90D-05 DE=-5.34D-08 OVMax= 2.96D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 9.98D-01 1.01D-01 1.00D+00 4.84D-01 7.95D-01 CP: 7.28D-01 7.16D-01 8.28D-01 8.70D-01 8.97D-01 E= -2465.46956104881 Delta-E= -0.000000006296 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46956104881 IErMin=11 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-09 BMatP= 6.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04 0.700D-05-0.162D-03-0.352D-03-0.306D-02-0.716D-02 Coeff-Com: -0.131D-01-0.141D-01 0.694D-01 0.420D+00 0.548D+00 Coeff: 0.195D-04 0.700D-05-0.162D-03-0.352D-03-0.306D-02-0.716D-02 Coeff: -0.131D-01-0.141D-01 0.694D-01 0.420D+00 0.548D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=8.97D-06 DE=-6.30D-09 OVMax= 1.44D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.59D-08 CP: 9.98D-01 1.01D-01 1.00D+00 4.84D-01 7.95D-01 CP: 7.28D-01 7.19D-01 8.46D-01 9.00D-01 1.02D+00 CP: 7.08D-01 E= -2465.46956105090 Delta-E= -0.000000002095 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46956105090 IErMin=12 ErrMin= 6.56D-07 ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-05 0.690D-05 0.995D-05-0.114D-03-0.144D-02-0.395D-02 Coeff-Com: -0.986D-02-0.168D-01 0.379D-02 0.159D+00 0.305D+00 0.565D+00 Coeff: 0.565D-05 0.690D-05 0.995D-05-0.114D-03-0.144D-02-0.395D-02 Coeff: -0.986D-02-0.168D-01 0.379D-02 0.159D+00 0.305D+00 0.565D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.07D-06 DE=-2.09D-09 OVMax= 4.96D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 9.98D-01 1.01D-01 1.00D+00 4.84D-01 7.95D-01 CP: 7.29D-01 7.20D-01 8.48D-01 9.12D-01 1.05D+00 CP: 8.08D-01 7.94D-01 E= -2465.46956105093 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.46956105093 IErMin=13 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-06 0.241D-05 0.390D-04 0.679D-05-0.182D-03-0.725D-03 Coeff-Com: -0.284D-02-0.655D-02-0.133D-01 0.240D-02 0.601D-01 0.342D+00 Coeff-Com: 0.619D+00 Coeff: -0.708D-06 0.241D-05 0.390D-04 0.679D-05-0.182D-03-0.725D-03 Coeff: -0.284D-02-0.655D-02-0.133D-01 0.240D-02 0.601D-01 0.342D+00 Coeff: 0.619D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.38D-06 DE=-2.64D-11 OVMax= 2.31D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.65D-09 CP: 9.98D-01 1.01D-01 1.00D+00 4.84D-01 7.95D-01 CP: 7.29D-01 7.21D-01 8.50D-01 9.16D-01 1.06D+00 CP: 8.22D-01 8.99D-01 7.76D-01 E= -2465.46956105100 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.46956105100 IErMin=14 ErrMin= 4.58D-08 ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-12 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-06 0.597D-06 0.202D-04 0.153D-04 0.432D-04 0.693D-05 Coeff-Com: -0.553D-03-0.171D-02-0.730D-02-0.140D-01 0.735D-03 0.123D+00 Coeff-Com: 0.319D+00 0.581D+00 Coeff: -0.961D-06 0.597D-06 0.202D-04 0.153D-04 0.432D-04 0.693D-05 Coeff: -0.553D-03-0.171D-02-0.730D-02-0.140D-01 0.735D-03 0.123D+00 Coeff: 0.319D+00 0.581D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=3.31D-07 DE=-6.91D-11 OVMax= 5.37D-07 SCF Done: E(RB3LYP) = -2465.46956105 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0386 KE= 2.373812453413D+03 PE=-1.507883721835D+04 EE= 5.584618673701D+03 Leave Link 502 at Mon Dec 8 19:32:42 2025, MaxMem= 4026531840 cpu: 918.3 elap: 38.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:32:42 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= 19306 NPrTT= 120500 LenC2= 15079 LenP2D= 49812. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:32:42 2025, MaxMem= 4026531840 cpu: 8.6 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:32:42 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:32:51 2025, MaxMem= 4026531840 cpu: 212.5 elap: 8.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26548705D+01-4.23743686D+00 1.86350281D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003718602 -0.007536466 0.006866668 2 8 0.000763494 0.000729601 -0.000997732 3 8 0.000130195 0.003902619 -0.000838709 4 8 0.001131872 0.005284866 -0.000418940 5 6 -0.003970589 -0.000167306 0.001100023 6 1 -0.000199656 0.000371115 0.000086724 7 1 0.000215804 -0.000765524 0.001725234 8 6 0.006166045 -0.000294176 -0.004964229 9 1 0.000019775 0.000708107 0.000432975 10 8 -0.003366009 -0.000254841 0.001825573 11 6 -0.003384799 0.001672106 -0.001231587 12 1 0.000005780 0.000280134 0.000790186 13 7 0.002783854 -0.000965554 -0.002900132 14 6 -0.000674165 -0.000655557 0.001787448 15 1 0.000045553 0.000109467 -0.000309753 16 7 0.002453399 0.003311187 0.000212667 17 6 -0.002828325 -0.001269143 0.000184509 18 6 0.004380324 0.007224617 0.001889139 19 8 -0.003658163 -0.004106514 -0.000387465 20 7 -0.000030577 -0.002988752 0.000245785 21 1 -0.000444751 -0.000665586 -0.000815741 22 6 -0.003527195 0.005819506 -0.000527283 23 7 0.002221947 -0.004242753 0.001747413 24 1 -0.000268038 -0.000181288 -0.001336426 25 1 0.000493676 0.000092862 0.000209619 26 7 0.001867157 -0.001265923 -0.000293623 27 6 0.000584941 -0.000510505 0.000419910 28 6 -0.000898299 0.001938803 0.002971154 29 1 -0.000282032 -0.000493343 -0.000384261 30 6 0.002298944 0.000989602 0.000018757 31 1 0.000619181 0.000787797 0.000102618 32 1 0.000126518 -0.000008822 0.000484105 33 8 0.001532764 -0.002090606 -0.002133332 34 78 -0.001737800 -0.003258149 -0.003113361 35 7 0.012013332 -0.000359351 -0.002349502 36 7 -0.000839020 -0.005234989 0.003289407 37 7 -0.006517578 -0.001168470 -0.002409766 38 1 0.000646344 -0.002434511 0.001021577 39 1 0.003730025 0.003047482 -0.000371294 40 1 -0.000392727 -0.000523763 0.000452567 41 1 0.002182998 0.000381800 -0.000502547 42 1 0.002752910 0.001951407 -0.002144269 43 1 -0.002659660 0.002044010 -0.001486445 44 1 0.000363291 -0.001133126 -0.000599947 45 1 0.001181523 -0.000109474 -0.001529133 46 1 -0.009501065 0.001947790 0.004868465 47 15 -0.000513166 0.002605613 0.003905288 48 8 0.000012694 0.000098746 -0.000700222 49 8 -0.000181173 0.000342691 -0.000224257 50 8 -0.000159238 -0.002720024 -0.002124151 51 6 -0.000002798 0.000853060 -0.000147511 52 1 -0.000059492 -0.000064797 -0.000036400 53 1 -0.000017703 -0.000167576 0.000333319 54 1 -0.000177823 -0.000156126 0.000419901 55 8 0.000154220 -0.000377135 -0.001911985 56 6 -0.001518002 0.000084403 0.000481503 57 1 0.000022892 0.000068085 0.000065890 58 1 0.000476191 -0.000258041 -0.000690203 59 1 0.000150805 -0.000219287 -0.000058222 ------------------------------------------------------------------- Cartesian Forces: Max 0.012013332 RMS 0.002438015 Leave Link 716 at Mon Dec 8 19:32:51 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 0.023951297 RMS 0.003439972 Search for a local minimum. Step number 37 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34400D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 DE= -1.22D-03 DEPred=-1.15D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 3.0380D+00 1.5510D+00 Trust test= 1.07D+00 RLast= 5.17D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00139 0.00206 0.00433 0.00508 Eigenvalues --- 0.00587 0.00650 0.00726 0.00850 0.00994 Eigenvalues --- 0.01103 0.01244 0.01338 0.01416 0.01591 Eigenvalues --- 0.01694 0.01766 0.01836 0.01940 0.02097 Eigenvalues --- 0.02244 0.02384 0.02516 0.02821 0.02981 Eigenvalues --- 0.03124 0.03212 0.03290 0.03449 0.03515 Eigenvalues --- 0.03610 0.03652 0.03868 0.03903 0.03995 Eigenvalues --- 0.04230 0.04357 0.04798 0.04984 0.05264 Eigenvalues --- 0.05510 0.05576 0.05783 0.05909 0.06179 Eigenvalues --- 0.06472 0.06649 0.06946 0.07353 0.07483 Eigenvalues --- 0.08153 0.08915 0.09737 0.09929 0.10158 Eigenvalues --- 0.10220 0.10289 0.10822 0.11522 0.11741 Eigenvalues --- 0.12508 0.12693 0.13673 0.14207 0.14701 Eigenvalues --- 0.14836 0.15303 0.15490 0.15553 0.15653 Eigenvalues --- 0.15826 0.15839 0.15923 0.15968 0.15989 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16026 0.16071 0.16162 0.16441 0.16549 Eigenvalues --- 0.17111 0.17303 0.17504 0.17631 0.18792 Eigenvalues --- 0.19027 0.20196 0.20459 0.20677 0.21530 Eigenvalues --- 0.21765 0.23076 0.23378 0.23557 0.24010 Eigenvalues --- 0.24513 0.24865 0.24940 0.24972 0.25015 Eigenvalues --- 0.25069 0.25236 0.25355 0.26122 0.26694 Eigenvalues --- 0.27764 0.28060 0.29289 0.30205 0.31529 Eigenvalues --- 0.33068 0.33265 0.33759 0.34182 0.34196 Eigenvalues --- 0.34208 0.34283 0.34314 0.34381 0.34411 Eigenvalues --- 0.34445 0.34603 0.34654 0.34727 0.34889 Eigenvalues --- 0.35065 0.35569 0.35953 0.36455 0.37153 Eigenvalues --- 0.38404 0.40619 0.40856 0.42228 0.42686 Eigenvalues --- 0.43045 0.43262 0.43367 0.43496 0.43562 Eigenvalues --- 0.43654 0.43765 0.43953 0.43977 0.44297 Eigenvalues --- 0.44599 0.45819 0.47576 0.49619 0.49724 Eigenvalues --- 0.50866 0.52508 0.54117 0.54971 0.59014 Eigenvalues --- 0.61906 0.62883 0.65029 0.65872 0.66375 Eigenvalues --- 0.68782 0.77233 0.93517 1.55346 3.27014 Eigenvalues --- 20.08044 RFO step: Lambda=-3.33821891D-03 EMin= 1.20675404D-03 Quartic linear search produced a step of 0.00688. Iteration 1 RMS(Cart)= 0.13146109 RMS(Int)= 0.00315683 Iteration 2 RMS(Cart)= 0.00805139 RMS(Int)= 0.00008724 Iteration 3 RMS(Cart)= 0.00002264 RMS(Int)= 0.00008691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008691 ITry= 1 IFail=0 DXMaxC= 9.70D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80325 0.00051 0.00001 0.00259 0.00260 2.80585 R2 2.94397 -0.00237 -0.00011 -0.02269 -0.02279 2.92118 R3 3.12251 0.00235 0.00005 0.01518 0.01522 3.13774 R4 3.09801 0.00233 0.00009 0.01250 0.01259 3.11060 R5 2.76374 0.00163 0.00002 -0.00332 -0.00331 2.76043 R6 2.06993 -0.00011 0.00001 -0.00040 -0.00040 2.06953 R7 2.06760 0.00039 -0.00000 0.00088 0.00088 2.06848 R8 2.87549 -0.00326 0.00000 0.00466 0.00466 2.88015 R9 2.07146 0.00002 -0.00001 -0.00218 -0.00219 2.06926 R10 2.75137 0.00043 -0.00003 0.00302 0.00300 2.75437 R11 2.92529 0.00090 -0.00002 0.00113 0.00112 2.92641 R12 2.64458 -0.00457 -0.00001 -0.00336 -0.00337 2.64120 R13 2.06593 0.00014 -0.00000 -0.00006 -0.00007 2.06586 R14 2.83959 -0.00247 0.00004 0.00765 0.00769 2.84728 R15 2.89639 0.00153 -0.00003 0.00115 0.00111 2.89750 R16 2.54963 0.00048 -0.00002 0.00251 0.00251 2.55215 R17 2.59679 -0.00022 -0.00000 -0.00004 -0.00002 2.59676 R18 2.05478 0.00003 0.00000 0.00043 0.00044 2.05522 R19 2.50906 -0.00347 -0.00001 -0.00125 -0.00126 2.50780 R20 2.62429 0.00159 0.00001 -0.00114 -0.00116 2.62313 R21 3.85748 0.00471 -0.00003 0.00224 0.00219 3.85968 R22 2.69282 -0.00115 -0.00001 -0.00592 -0.00591 2.68691 R23 2.64866 0.00253 0.00001 0.00023 0.00024 2.64890 R24 2.33031 0.00550 -0.00001 0.00465 0.00463 2.33495 R25 2.67958 -0.00238 0.00002 -0.00227 -0.00225 2.67733 R26 1.91642 0.00034 -0.00000 -0.00022 -0.00022 1.91620 R27 2.60863 0.00153 -0.00000 0.00256 0.00254 2.61117 R28 2.58659 -0.00497 0.00001 -0.00949 -0.00948 2.57710 R29 2.48089 0.00197 -0.00000 0.00296 0.00294 2.48383 R30 1.91249 -0.00013 -0.00001 -0.00306 -0.00307 1.90942 R31 1.91027 -0.00053 -0.00001 -0.00432 -0.00434 1.90594 R32 2.54828 -0.00091 0.00000 -0.00008 -0.00007 2.54821 R33 2.06904 -0.00012 -0.00001 -0.00125 -0.00126 2.06778 R34 2.89577 -0.00122 0.00002 0.00441 0.00443 2.90020 R35 2.66506 -0.00100 0.00003 0.00044 0.00046 2.66552 R36 2.07206 -0.00072 0.00000 -0.00084 -0.00084 2.07122 R37 2.06170 0.00031 -0.00000 -0.00031 -0.00031 2.06138 R38 3.23779 -0.00166 0.00008 0.00807 0.00815 3.24594 R39 3.89336 0.00330 0.00010 0.01836 0.01846 3.91182 R40 3.99126 -0.00056 -0.00006 -0.00996 -0.01002 3.98124 R41 3.97114 0.00032 -0.00003 -0.00829 -0.00832 3.96283 R42 1.93197 -0.00122 0.00001 0.00036 0.00037 1.93235 R43 1.93307 -0.00135 0.00001 -0.00090 -0.00089 1.93218 R44 2.12013 -0.01074 -0.00102 -0.16962 -0.17064 1.94949 R45 1.93207 -0.00137 0.00001 -0.00145 -0.00144 1.93063 R46 1.96416 -0.00119 0.00004 0.00749 0.00752 1.97168 R47 1.92741 0.00103 -0.00001 -0.00060 -0.00061 1.92680 R48 1.92834 -0.00011 0.00000 0.00012 0.00013 1.92847 R49 1.98144 0.00410 0.00006 0.01000 0.01007 1.99151 R50 1.92796 0.00074 -0.00000 0.00081 0.00081 1.92877 R51 2.83978 0.00067 -0.00002 -0.00239 -0.00240 2.83737 R52 2.83925 -0.00042 0.00001 0.00105 0.00106 2.84031 R53 3.13500 -0.00271 0.00004 0.00044 0.00047 3.13548 R54 2.68472 -0.00017 0.00001 0.00150 0.00151 2.68624 R55 2.07121 -0.00008 0.00000 0.00001 0.00001 2.07122 R56 2.07800 -0.00003 0.00000 -0.00008 -0.00008 2.07792 R57 2.07161 -0.00030 -0.00001 -0.00116 -0.00117 2.07044 R58 2.71344 -0.00028 -0.00000 -0.00230 -0.00230 2.71114 R59 2.06337 0.00005 -0.00000 -0.00032 -0.00032 2.06305 R60 2.07188 0.00022 0.00000 0.00084 0.00084 2.07272 R61 2.06724 -0.00007 0.00001 0.00053 0.00054 2.06778 A1 2.09099 0.00244 0.00005 0.01053 0.01060 2.10159 A2 1.98237 0.00024 -0.00006 -0.01237 -0.01261 1.96977 A3 1.96677 -0.00003 -0.00008 -0.00999 -0.01025 1.95652 A4 1.79910 -0.00492 0.00009 0.01388 0.01399 1.81309 A5 1.82782 0.00073 0.00007 0.00957 0.00966 1.83749 A6 1.75927 0.00112 -0.00007 -0.01299 -0.01319 1.74609 A7 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-0.03290 -0.00014 0.00002 -0.00024 -0.00022 -0.03312 D96 3.07712 -0.00012 0.00005 0.00094 0.00099 3.07811 D97 3.09307 0.00071 -0.00003 0.00140 0.00131 3.09438 D98 -0.02501 0.00038 -0.00004 -0.00085 -0.00089 -0.02589 D99 -0.55868 0.00079 0.00008 0.01052 0.01062 -0.54806 D100 1.48712 -0.00080 0.00009 0.01024 0.01033 1.49745 D101 -2.66647 -0.00177 0.00007 0.00180 0.00187 -2.66459 D102 -2.66765 0.00314 0.00009 0.01694 0.01705 -2.65061 D103 -0.62185 0.00155 0.00010 0.01666 0.01675 -0.60510 D104 1.50775 0.00057 0.00008 0.00822 0.00830 1.51605 D105 1.48011 0.00171 0.00012 0.01628 0.01641 1.49652 D106 -2.75728 0.00012 0.00012 0.01600 0.01611 -2.74116 D107 -0.62768 -0.00086 0.00010 0.00756 0.00766 -0.62002 D108 -1.13967 -0.00234 0.00023 0.00392 0.00414 -1.13553 D109 1.04106 0.00029 0.00026 0.00262 0.00289 1.04395 D110 -3.07973 0.00088 0.00024 0.00210 0.00235 -3.07738 D111 1.70139 0.00012 0.00057 0.06710 0.06767 1.76906 D112 -0.61477 0.00008 0.00059 0.06877 0.06935 -0.54542 D113 -2.61712 0.00013 0.00059 0.07044 0.07103 -2.54609 D114 0.19557 -0.00075 -0.00032 -0.00627 -0.00661 0.18896 D115 2.28534 -0.00030 -0.00024 0.02253 0.02245 2.30778 D116 -1.89600 -0.00090 -0.00030 0.00085 0.00058 -1.89542 D117 3.02681 0.00046 -0.00041 -0.00150 -0.00191 3.02490 D118 -1.16661 0.00092 -0.00033 0.02730 0.02714 -1.13947 D119 0.93524 0.00031 -0.00040 0.00562 0.00527 0.94051 D120 -2.61558 -0.00087 -0.00002 -0.01168 -0.01183 -2.62741 D121 -0.57335 0.00031 -0.00011 -0.01762 -0.01770 -0.59105 D122 1.51862 -0.00092 0.00003 -0.01986 -0.01992 1.49870 D123 -0.54644 0.00035 0.00003 0.01257 0.01251 -0.53393 D124 1.49579 0.00153 -0.00006 0.00663 0.00663 1.50242 D125 -2.69542 0.00030 0.00008 0.00439 0.00442 -2.69101 D126 1.56787 -0.00080 -0.00002 -0.00595 -0.00607 1.56180 D127 -2.67309 0.00037 -0.00011 -0.01188 -0.01194 -2.68503 D128 -0.58111 -0.00086 0.00003 -0.01412 -0.01416 -0.59527 D129 -2.83462 0.00078 0.00026 -0.00913 -0.00888 -2.84349 D130 -0.77638 0.00131 0.00019 -0.01310 -0.01291 -0.78928 D131 1.32039 -0.00010 0.00033 -0.01333 -0.01294 1.30745 D132 0.61294 -0.00023 0.00036 -0.01399 -0.01355 0.59939 D133 2.67118 0.00030 0.00029 -0.01796 -0.01758 2.65360 D134 -1.51523 -0.00111 0.00043 -0.01819 -0.01761 -1.53285 D135 -2.84198 0.00152 0.00037 -0.01508 -0.01484 -2.85682 D136 -0.85051 0.00180 0.00027 -0.02013 -0.01992 -0.87043 D137 1.24973 0.00093 0.00048 -0.01015 -0.00975 1.23998 D138 0.34178 0.00002 0.00041 -0.00782 -0.00749 0.33429 D139 2.33325 0.00030 0.00032 -0.01287 -0.01257 2.32068 D140 -1.84970 -0.00058 0.00053 -0.00289 -0.00240 -1.85210 D141 -2.62214 0.00021 0.00060 0.04248 0.04307 -2.57907 D142 -0.68887 0.00038 0.00061 0.04482 0.04543 -0.64344 D143 1.76020 -0.00002 0.00064 0.04797 0.04861 1.80881 D144 2.99360 -0.00007 -0.00016 -0.01144 -0.01160 2.98201 D145 -1.22000 -0.00009 -0.00017 -0.01164 -0.01181 -1.23181 D146 0.89849 -0.00001 -0.00017 -0.01201 -0.01219 0.88631 D147 -0.41057 -0.00016 0.00017 -0.00214 -0.00197 -0.41255 D148 1.69471 0.00004 0.00015 -0.00345 -0.00331 1.69140 D149 -2.51792 0.00019 0.00015 -0.00238 -0.00223 -2.52015 Item Value Threshold Converged? Maximum Force 0.023951 0.000450 NO RMS Force 0.003440 0.000300 NO Maximum Displacement 0.969824 0.001800 NO RMS Displacement 0.134978 0.001200 NO Predicted change in Energy=-1.903012D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:32:51 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.234690 14.142571 -0.023914 2 8 0 21.688487 13.846342 -0.081604 3 8 0 19.331910 13.432748 1.010833 4 8 0 19.913678 15.755199 0.207108 5 6 0 20.572831 16.653719 -0.737346 6 1 0 20.249833 16.367027 -1.743742 7 1 0 21.659234 16.541600 -0.664612 8 6 0 20.257845 18.130139 -0.527888 9 1 0 20.723356 18.643563 -1.375672 10 8 0 18.831686 18.411583 -0.634219 11 6 0 18.356419 19.046787 0.516478 12 1 0 18.047615 20.076089 0.315771 13 7 0 17.107683 18.291222 0.890606 14 6 0 17.213838 16.947961 0.981905 15 1 0 18.167288 16.439798 0.857326 16 7 0 16.034415 16.357355 1.127747 17 6 0 15.095710 17.378725 1.078205 18 6 0 13.678883 17.326530 0.970766 19 8 0 12.937260 16.339055 0.930756 20 7 0 13.147313 18.637869 0.899378 21 1 0 12.135230 18.691166 0.931986 22 6 0 13.893760 19.797675 0.815966 23 7 0 13.202342 20.972578 0.779280 24 1 0 13.774605 21.797972 0.668846 25 1 0 12.266532 21.010539 0.405048 26 7 0 15.207918 19.819026 0.803919 27 6 0 15.768667 18.598377 0.921839 28 6 0 20.725285 18.822599 0.776003 29 1 0 21.519761 18.254062 1.268849 30 6 0 19.432548 18.903239 1.599219 31 1 0 19.281244 17.973403 2.159415 32 1 0 19.453242 19.743069 2.295049 33 8 0 21.128541 20.152688 0.535491 34 78 0 16.158687 14.320420 1.211809 35 7 0 17.630673 14.479192 2.658578 36 7 0 14.568251 14.227942 -0.166776 37 7 0 16.843800 12.353758 0.965994 38 1 0 16.501910 11.967934 0.085268 39 1 0 17.883768 12.491014 0.864765 40 1 0 16.657055 11.669861 1.700270 41 1 0 14.115149 13.313101 -0.205817 42 1 0 13.850825 14.912075 0.158621 43 1 0 14.880778 14.466933 -1.107429 44 1 0 17.731137 15.429479 3.022550 45 1 0 17.469312 13.870803 3.464345 46 1 0 18.496590 14.193685 2.175954 47 15 0 22.518484 20.265876 -0.467337 48 8 0 22.064618 20.621005 -1.853811 49 8 0 23.327731 19.033896 -0.173339 50 8 0 23.108152 21.610892 0.304830 51 6 0 23.836371 22.529485 -0.499243 52 1 0 24.009307 23.424783 0.108903 53 1 0 24.811390 22.119609 -0.799965 54 1 0 23.278490 22.797025 -1.403454 55 8 0 19.496793 13.908211 -1.476530 56 6 0 20.245213 13.349402 -2.565515 57 1 0 21.315056 13.520838 -2.431756 58 1 0 20.059198 12.270070 -2.624629 59 1 0 19.895507 13.826953 -3.485825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1189591 0.0613307 0.0435534 Leave Link 202 at Mon Dec 8 19:32:51 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4669.5288265642 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:32:51 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15140 LenP2D= 50025. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.44D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 565 566 566 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:32:52 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:32:52 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.143583 -0.118714 0.096542 Rot= 0.999998 0.000914 -0.000534 -0.001613 Ang= 0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31241840084 Leave Link 401 at Mon Dec 8 19:32:53 2025, MaxMem= 4026531840 cpu: 35.2 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.41716613000 DIIS: error= 5.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.41716613000 IErMin= 1 ErrMin= 5.01D-03 ErrMax= 5.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-02 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.855 Goal= None Shift= 0.000 GapD= 1.855 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.59D-04 MaxDP=4.15D-02 OVMax= 3.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.59D-04 CP: 9.99D-01 E= -2465.46829361174 Delta-E= -0.051127481746 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.46829361174 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.215D-01 0.979D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.212D-01 0.979D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.76D-02 DE=-5.11D-02 OVMax= 1.49D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.51D-04 CP: 9.99D-01 1.02D+00 E= -2465.46676314176 Delta-E= 0.001530469985 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.46829361174 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 1.79D-03 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: -0.349D-01 0.622D+00 0.413D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.619D-02 0.642D+00 0.364D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=1.04D-02 DE= 1.53D-03 OVMax= 8.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 9.99D-01 1.05D+00 4.65D-01 E= -2465.46998751345 Delta-E= -0.003224371689 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46998751345 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.157D-01 0.216D+00 0.122D+00 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D-01 0.215D+00 0.122D+00 0.679D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.04D-03 DE=-3.22D-03 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 9.99D-01 1.06D+00 4.66D-01 7.85D-01 E= -2465.47000403279 Delta-E= -0.000016519342 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47000403279 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 3.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.545D-02 0.585D-01 0.254D-01 0.436D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.326D+00 0.674D+00 Coeff: -0.544D-02 0.584D-01 0.254D-01 0.436D+00 0.486D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.84D-06 MaxDP=5.54D-04 DE=-1.65D-05 OVMax= 6.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 9.99D-01 1.06D+00 4.63D-01 8.88D-01 5.87D-01 E= -2465.47001867668 Delta-E= -0.000014643885 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47001867668 IErMin= 6 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.635D-02 0.102D-03 0.140D+00 0.228D+00 0.627D+00 Coeff: -0.106D-02 0.635D-02 0.102D-03 0.140D+00 0.228D+00 0.627D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.99D-04 DE=-1.46D-05 OVMax= 2.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.99D-01 1.06D+00 4.64D-01 8.99D-01 6.44D-01 CP: 6.93D-01 E= -2465.47001911561 Delta-E= -0.000000438939 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47001911561 IErMin= 7 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 7.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.506D-02-0.394D-02 0.253D-01 0.773D-01 0.422D+00 Coeff-Com: 0.484D+00 Coeff: 0.131D-03-0.506D-02-0.394D-02 0.253D-01 0.773D-01 0.422D+00 Coeff: 0.484D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=8.54D-05 DE=-4.39D-07 OVMax= 9.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 9.99D-01 1.06D+00 4.64D-01 9.05D-01 6.49D-01 CP: 7.90D-01 6.19D-01 E= -2465.47001934467 Delta-E= -0.000000229054 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47001934467 IErMin= 8 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.333D-02-0.223D-02 0.499D-02 0.285D-01 0.197D+00 Coeff-Com: 0.266D+00 0.509D+00 Coeff: 0.142D-03-0.333D-02-0.223D-02 0.499D-02 0.285D-01 0.197D+00 Coeff: 0.266D+00 0.509D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=1.63D-05 DE=-2.29D-07 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 9.99D-01 1.06D+00 4.64D-01 9.05D-01 6.52D-01 CP: 8.02D-01 6.63D-01 7.57D-01 E= -2465.47001935568 Delta-E= -0.000000011012 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47001935568 IErMin= 9 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-04-0.884D-03-0.482D-03-0.208D-02 0.103D-02 0.287D-01 Coeff-Com: 0.517D-01 0.262D+00 0.660D+00 Coeff: 0.541D-04-0.884D-03-0.482D-03-0.208D-02 0.103D-02 0.287D-01 Coeff: 0.517D-01 0.262D+00 0.660D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.20D-05 DE=-1.10D-08 OVMax= 9.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 9.99D-01 1.06D+00 4.64D-01 9.06D-01 6.54D-01 CP: 8.11D-01 6.72D-01 8.49D-01 9.73D-01 E= -2465.47001935691 Delta-E= -0.000000001228 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47001935691 IErMin=10 ErrMin= 6.39D-07 ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-05 0.651D-04 0.961D-04-0.179D-02-0.384D-02-0.157D-01 Coeff-Com: -0.145D-01 0.612D-01 0.355D+00 0.620D+00 Coeff: 0.609D-05 0.651D-04 0.961D-04-0.179D-02-0.384D-02-0.157D-01 Coeff: -0.145D-01 0.612D-01 0.355D+00 0.620D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=3.72D-06 DE=-1.23D-09 OVMax= 4.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 9.99D-01 1.06D+00 4.64D-01 9.06D-01 6.54D-01 CP: 8.13D-01 6.81D-01 8.86D-01 1.06D+00 7.64D-01 E= -2465.47001935734 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47001935734 IErMin=11 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-05 0.153D-03 0.117D-03-0.781D-03-0.240D-02-0.131D-01 Coeff-Com: -0.151D-01 0.105D-02 0.119D+00 0.370D+00 0.541D+00 Coeff: -0.293D-05 0.153D-03 0.117D-03-0.781D-03-0.240D-02-0.131D-01 Coeff: -0.151D-01 0.105D-02 0.119D+00 0.370D+00 0.541D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.14D-06 DE=-4.35D-10 OVMax= 1.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.99D-01 1.06D+00 4.64D-01 9.06D-01 6.54D-01 CP: 8.13D-01 6.84D-01 8.99D-01 1.08D+00 8.49D-01 CP: 7.47D-01 E= -2465.47001935748 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47001935748 IErMin=12 ErrMin= 7.63D-08 ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 5.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05 0.857D-04 0.570D-04-0.198D-03-0.881D-03-0.562D-02 Coeff-Com: -0.687D-02-0.838D-02 0.186D-01 0.130D+00 0.322D+00 0.551D+00 Coeff: -0.285D-05 0.857D-04 0.570D-04-0.198D-03-0.881D-03-0.562D-02 Coeff: -0.687D-02-0.838D-02 0.186D-01 0.130D+00 0.322D+00 0.551D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=6.02D-07 DE=-1.36D-10 OVMax= 7.26D-07 SCF Done: E(RB3LYP) = -2465.47001936 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0386 KE= 2.373901817453D+03 PE=-1.510811395416D+04 EE= 5.599213290790D+03 Leave Link 502 at Mon Dec 8 19:33:27 2025, MaxMem= 4026531840 cpu: 790.7 elap: 33.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:33:27 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= 19306 NPrTT= 120500 LenC2= 15140 LenP2D= 50025. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:33:27 2025, MaxMem= 4026531840 cpu: 8.6 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:33:27 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:33:36 2025, MaxMem= 4026531840 cpu: 214.2 elap: 9.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27421759D+01-4.17004319D+00 2.07492856D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002280163 -0.004276301 0.004071941 2 8 -0.000312792 0.000551941 -0.001017047 3 8 -0.000144180 0.001793344 -0.001714126 4 8 0.000943984 0.003125632 0.000240259 5 6 -0.002266048 0.001060375 0.001105927 6 1 -0.000149793 0.000112290 -0.000130383 7 1 -0.000389384 -0.000372689 0.000756704 8 6 0.004777302 -0.000270936 -0.004104688 9 1 0.000947216 0.000502569 0.000599086 10 8 -0.002711945 -0.000104484 0.000327866 11 6 -0.003097498 0.000543013 -0.001265095 12 1 -0.000228587 0.000255201 0.000958175 13 7 0.002808919 -0.000969723 -0.002433056 14 6 -0.001028977 0.000366965 0.002166722 15 1 0.000129690 -0.000713412 -0.000443072 16 7 0.003190934 0.002527026 0.001447584 17 6 -0.001275210 -0.001830360 -0.002061612 18 6 0.001719803 0.005952700 0.003801281 19 8 -0.002733248 -0.001905295 -0.001386854 20 7 0.000535126 -0.002637518 -0.000104361 21 1 -0.000478695 -0.000739129 -0.000911355 22 6 -0.002422027 0.003014742 -0.000469899 23 7 0.002590745 -0.003064099 0.003043820 24 1 -0.000172658 0.001038261 -0.001872043 25 1 -0.000734118 0.000482995 -0.000520994 26 7 0.001119281 -0.001301798 0.000019638 27 6 0.000095018 0.000556005 0.001026061 28 6 -0.001973828 0.003097600 0.002615762 29 1 -0.000189057 -0.000504486 -0.000025332 30 6 0.002480968 0.000176227 0.000293472 31 1 0.000104887 0.000498972 0.000392911 32 1 0.000106955 0.000295220 0.000189881 33 8 0.002323321 -0.002686092 -0.002946937 34 78 -0.002485489 -0.001570653 -0.001965999 35 7 -0.016851897 0.008928861 0.014229384 36 7 -0.001041114 -0.003677564 0.004741801 37 7 -0.007122630 -0.002510364 -0.003257711 38 1 0.001022816 -0.003149969 0.001049360 39 1 0.003838847 0.004928443 0.000310488 40 1 -0.001015031 0.000026880 0.000412044 41 1 0.000812134 0.000654059 -0.001005255 42 1 0.003473980 -0.000485595 -0.002291503 43 1 -0.001387903 0.001489953 -0.001689926 44 1 -0.000456736 -0.001166529 -0.000488085 45 1 -0.000301098 0.000378423 -0.001138104 46 1 0.019868673 -0.007305984 -0.010733764 47 15 -0.001724133 0.001768107 0.004644160 48 8 -0.000091697 0.000160847 -0.000630470 49 8 0.000210138 0.000639516 -0.000127695 50 8 -0.000250182 -0.002381799 -0.002494832 51 6 -0.000040076 0.000366768 0.000292200 52 1 -0.000066620 -0.000087536 0.000021682 53 1 0.000009211 -0.000077342 0.000260226 54 1 -0.000244654 -0.000144110 0.000172977 55 8 -0.001638092 -0.001127861 -0.002012042 56 6 -0.000984478 0.000130014 0.000759063 57 1 0.000201490 0.000040084 -0.000083989 58 1 0.000345106 -0.000325474 -0.000636716 59 1 0.000073169 -0.000075929 0.000012467 ------------------------------------------------------------------- Cartesian Forces: Max 0.019868673 RMS 0.003127842 Leave Link 716 at Mon Dec 8 19:33:36 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 0.023720686 RMS 0.001755739 Search for a local minimum. Step number 38 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17557D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -4.58D-04 DEPred=-1.90D-03 R= 2.41D-01 Trust test= 2.41D-01 RLast= 3.71D-01 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00139 0.00265 0.00429 0.00523 Eigenvalues --- 0.00620 0.00657 0.00743 0.00913 0.00928 Eigenvalues --- 0.01147 0.01245 0.01404 0.01497 0.01651 Eigenvalues --- 0.01778 0.01792 0.01939 0.02086 0.02146 Eigenvalues --- 0.02376 0.02411 0.02516 0.02727 0.02991 Eigenvalues --- 0.03141 0.03207 0.03272 0.03399 0.03475 Eigenvalues --- 0.03546 0.03641 0.03803 0.03888 0.03985 Eigenvalues --- 0.04219 0.04311 0.04769 0.04968 0.05210 Eigenvalues --- 0.05441 0.05532 0.05771 0.05920 0.06156 Eigenvalues --- 0.06447 0.06703 0.06939 0.07250 0.07469 Eigenvalues --- 0.08199 0.08953 0.09746 0.09950 0.10219 Eigenvalues --- 0.10258 0.10601 0.11355 0.11658 0.11834 Eigenvalues --- 0.12609 0.12884 0.13920 0.14190 0.14830 Eigenvalues --- 0.14875 0.15100 0.15386 0.15667 0.15717 Eigenvalues --- 0.15813 0.15859 0.15914 0.15945 0.15991 Eigenvalues --- 0.15998 0.15999 0.16002 0.16006 0.16014 Eigenvalues --- 0.16037 0.16074 0.16140 0.16335 0.16550 Eigenvalues --- 0.17024 0.17326 0.17618 0.18331 0.18904 Eigenvalues --- 0.19228 0.20056 0.20476 0.20797 0.21543 Eigenvalues --- 0.21757 0.23298 0.23535 0.23854 0.24215 Eigenvalues --- 0.24690 0.24747 0.24929 0.24974 0.25018 Eigenvalues --- 0.25091 0.25303 0.25456 0.25752 0.26877 Eigenvalues --- 0.27801 0.28641 0.28711 0.31030 0.32255 Eigenvalues --- 0.33088 0.33391 0.33751 0.34182 0.34190 Eigenvalues --- 0.34230 0.34283 0.34314 0.34375 0.34421 Eigenvalues --- 0.34431 0.34597 0.34662 0.34728 0.34880 Eigenvalues --- 0.35063 0.35415 0.35959 0.36447 0.37137 Eigenvalues --- 0.38132 0.40534 0.40836 0.42103 0.42688 Eigenvalues --- 0.42919 0.43226 0.43367 0.43472 0.43522 Eigenvalues --- 0.43612 0.43674 0.43959 0.43980 0.44295 Eigenvalues --- 0.44339 0.45848 0.47208 0.49153 0.49720 Eigenvalues --- 0.50894 0.52517 0.54164 0.55085 0.58909 Eigenvalues --- 0.61234 0.62868 0.64994 0.65866 0.66372 Eigenvalues --- 0.68507 0.75214 0.93048 1.53690 3.24738 Eigenvalues --- 19.37159 RFO step: Lambda=-4.16582581D-03 EMin= 1.20680786D-03 Quartic linear search produced a step of -0.39547. Iteration 1 RMS(Cart)= 0.07084016 RMS(Int)= 0.00172978 Iteration 2 RMS(Cart)= 0.00267890 RMS(Int)= 0.00026300 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00026299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026299 ITry= 1 IFail=0 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80585 -0.00038 -0.00103 -0.00008 -0.00111 2.80474 R2 2.92118 -0.00189 0.00901 -0.00692 0.00209 2.92327 R3 3.13774 0.00325 -0.00602 0.01531 0.00929 3.14702 R4 3.11060 0.00283 -0.00498 0.00170 -0.00328 3.10732 R5 2.76043 -0.00049 0.00131 -0.00336 -0.00206 2.75838 R6 2.06953 0.00014 0.00016 -0.00146 -0.00130 2.06823 R7 2.06848 -0.00030 -0.00035 0.00195 0.00161 2.07009 R8 2.88015 -0.00122 -0.00184 0.00334 0.00150 2.88164 R9 2.06926 0.00017 0.00087 -0.00001 0.00086 2.07013 R10 2.75437 0.00227 -0.00119 0.01295 0.01179 2.76616 R11 2.92641 0.00103 -0.00044 0.00877 0.00835 2.93476 R12 2.64120 -0.00026 0.00133 0.00087 0.00220 2.64340 R13 2.06586 0.00013 0.00003 0.00021 0.00024 2.06610 R14 2.84728 -0.00020 -0.00304 -0.00174 -0.00478 2.84250 R15 2.89750 0.00184 -0.00044 0.00964 0.00916 2.90667 R16 2.55215 0.00172 -0.00099 0.00425 0.00324 2.55539 R17 2.59676 -0.00033 0.00001 0.00037 0.00039 2.59716 R18 2.05522 0.00050 -0.00017 -0.00068 -0.00086 2.05436 R19 2.50780 0.00111 0.00050 -0.00128 -0.00080 2.50700 R20 2.62313 0.00108 0.00046 -0.00275 -0.00229 2.62084 R21 3.85968 0.00321 -0.00087 0.02002 0.01919 3.87886 R22 2.68691 0.00085 0.00234 -0.00475 -0.00241 2.68451 R23 2.64890 -0.00001 -0.00010 -0.00138 -0.00148 2.64742 R24 2.33495 0.00321 -0.00183 0.00970 0.00787 2.34282 R25 2.67733 -0.00237 0.00089 -0.00977 -0.00885 2.66848 R26 1.91620 0.00041 0.00009 0.00091 0.00100 1.91720 R27 2.61117 0.00057 -0.00100 0.00436 0.00339 2.61456 R28 2.57710 -0.00220 0.00375 -0.00977 -0.00602 2.57108 R29 2.48383 0.00063 -0.00116 0.00389 0.00273 2.48657 R30 1.90942 0.00096 0.00121 0.00048 0.00169 1.91111 R31 1.90594 0.00089 0.00171 -0.00067 0.00105 1.90698 R32 2.54821 -0.00071 0.00003 -0.00020 -0.00020 2.54801 R33 2.06778 0.00011 0.00050 0.00044 0.00093 2.06871 R34 2.90020 -0.00075 -0.00175 -0.00374 -0.00550 2.89470 R35 2.66552 -0.00214 -0.00018 -0.00607 -0.00625 2.65927 R36 2.07122 -0.00024 0.00033 -0.00150 -0.00117 2.07005 R37 2.06138 0.00035 0.00012 0.00073 0.00086 2.06224 R38 3.24594 -0.00301 -0.00322 -0.00895 -0.01217 3.23377 R39 3.91182 0.00297 -0.00730 0.03421 0.02691 3.93873 R40 3.98124 -0.00115 0.00396 -0.00370 0.00026 3.98150 R41 3.96283 -0.00018 0.00329 0.00080 0.00405 3.96688 R42 1.93235 -0.00130 -0.00015 -0.00472 -0.00486 1.92748 R43 1.93218 -0.00107 0.00035 -0.00404 -0.00368 1.92849 R44 1.94949 0.02372 0.06748 0.02173 0.08921 2.03871 R45 1.93063 -0.00091 0.00057 -0.00519 -0.00462 1.92601 R46 1.97168 -0.00342 -0.00297 -0.00361 -0.00658 1.96510 R47 1.92680 0.00148 0.00024 0.00357 0.00381 1.93061 R48 1.92847 -0.00006 -0.00005 -0.00060 -0.00065 1.92782 R49 1.99151 0.00440 -0.00398 0.01024 0.00626 1.99777 R50 1.92877 0.00046 -0.00032 0.00239 0.00207 1.93084 R51 2.83737 0.00065 0.00095 0.00315 0.00410 2.84148 R52 2.84031 -0.00043 -0.00042 -0.00051 -0.00093 2.83938 R53 3.13548 -0.00291 -0.00019 -0.01137 -0.01156 3.12392 R54 2.68624 -0.00056 -0.00060 -0.00036 -0.00096 2.68528 R55 2.07122 -0.00007 -0.00000 -0.00051 -0.00051 2.07070 R56 2.07792 -0.00003 0.00003 -0.00025 -0.00022 2.07770 R57 2.07044 -0.00005 0.00046 -0.00147 -0.00101 2.06943 R58 2.71114 -0.00014 0.00091 -0.00162 -0.00071 2.71043 R59 2.06305 0.00019 0.00013 0.00016 0.00029 2.06334 R60 2.07272 0.00030 -0.00033 0.00054 0.00021 2.07293 R61 2.06778 -0.00007 -0.00021 -0.00062 -0.00083 2.06695 A1 2.10159 0.00189 -0.00419 0.01294 0.00872 2.11031 A2 1.96977 0.00000 0.00499 -0.00386 0.00118 1.97094 A3 1.95652 -0.00011 0.00405 -0.00138 0.00273 1.95925 A4 1.81309 -0.00153 -0.00553 0.00464 -0.00089 1.81220 A5 1.83749 -0.00179 -0.00382 -0.01506 -0.01889 1.81859 A6 1.74609 0.00133 0.00521 0.00041 0.00567 1.75176 A7 2.00447 0.00371 0.00596 -0.00348 0.00247 2.00694 A8 1.87553 0.00109 -0.00166 0.00223 0.00055 1.87608 A9 1.91973 -0.00056 0.00250 -0.02057 -0.01807 1.90166 A10 1.99736 -0.00151 -0.00251 0.01808 0.01558 2.01294 A11 1.90390 0.00007 -0.00111 0.00583 0.00471 1.90861 A12 1.89540 -0.00034 0.00291 -0.00884 -0.00594 1.88946 A13 1.87048 0.00128 -0.00009 0.00313 0.00309 1.87357 A14 1.83376 0.00100 -0.00102 0.01231 0.01133 1.84510 A15 1.95978 -0.00196 0.00028 -0.01440 -0.01410 1.94568 A16 2.07887 0.00083 -0.00013 0.00536 0.00514 2.08401 A17 1.84310 0.00083 0.00308 0.00968 0.01280 1.85590 A18 1.89010 -0.00063 -0.00223 -0.00512 -0.00737 1.88273 A19 1.84464 0.00001 0.00035 -0.00649 -0.00620 1.83844 A20 1.93951 -0.00034 -0.00222 0.00812 0.00584 1.94535 A21 1.95283 0.00052 -0.00033 0.00472 0.00441 1.95724 A22 1.83211 -0.00104 0.00336 -0.00493 -0.00155 1.83056 A23 1.87567 0.00014 0.00074 -0.00125 -0.00059 1.87508 A24 1.85837 -0.00008 -0.00052 -0.00124 -0.00175 1.85662 A25 1.99989 -0.00104 -0.00134 -0.00691 -0.00823 1.99166 A26 1.93840 0.00152 -0.00155 0.01004 0.00852 1.94692 A27 2.03802 0.00419 0.00274 0.01661 0.01949 2.05751 A28 2.34780 -0.00353 -0.00046 -0.01437 -0.01470 2.33310 A29 1.87274 -0.00069 0.00087 -0.00469 -0.00377 1.86897 A30 2.12456 0.00057 0.00105 -0.00122 -0.00013 2.12443 A31 1.96083 -0.00011 -0.00010 -0.00065 -0.00083 1.96000 A32 2.19417 -0.00055 -0.00059 0.00137 0.00084 2.19501 A33 1.84380 0.00004 -0.00057 0.00436 0.00384 1.84764 A34 1.97609 0.00199 -0.00117 0.01572 0.01467 1.99076 A35 2.45978 -0.00208 0.00231 -0.02112 -0.01889 2.44089 A36 2.27779 0.00183 0.00224 0.00202 0.00426 2.28205 A37 1.89604 -0.00055 0.00046 -0.00410 -0.00364 1.89241 A38 2.09659 -0.00122 -0.00147 -0.00024 -0.00165 2.09494 A39 2.25219 0.00062 0.00119 -0.00220 -0.00110 2.25109 A40 1.92165 0.00141 -0.00030 0.00606 0.00577 1.92742 A41 2.10933 -0.00203 -0.00097 -0.00395 -0.00501 2.10432 A42 2.00591 -0.00065 -0.00077 -0.00504 -0.00599 1.99992 A43 2.18615 -0.00004 0.00104 -0.00212 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0.00007 0.00131 0.00007 0.00139 1.69279 D149 -2.52015 0.00016 0.00088 0.00165 0.00253 -2.51762 Item Value Threshold Converged? Maximum Force 0.023721 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.340876 0.001800 NO RMS Displacement 0.070991 0.001200 NO Predicted change in Energy=-3.014840D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:33:36 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.190628 14.133439 -0.015913 2 8 0 21.627931 13.776011 -0.112189 3 8 0 19.267478 13.443238 1.015783 4 8 0 19.942745 15.758228 0.252318 5 6 0 20.601029 16.647811 -0.699491 6 1 0 20.282014 16.349816 -1.703123 7 1 0 21.685799 16.523269 -0.611401 8 6 0 20.297910 18.131797 -0.522776 9 1 0 20.773683 18.634970 -1.371597 10 8 0 18.863802 18.402940 -0.634553 11 6 0 18.373826 19.045044 0.507525 12 1 0 18.042394 20.065321 0.296417 13 7 0 17.142626 18.269465 0.888574 14 6 0 17.246481 16.924544 0.983414 15 1 0 18.198921 16.414793 0.861583 16 7 0 16.065570 16.337342 1.127076 17 6 0 15.127260 17.357787 1.085568 18 6 0 13.711490 17.311938 0.978149 19 8 0 12.965612 16.323498 0.917534 20 7 0 13.180093 18.618178 0.904836 21 1 0 12.166523 18.662364 0.908236 22 6 0 13.927442 19.779443 0.820089 23 7 0 13.242181 20.954498 0.792059 24 1 0 13.821093 21.764456 0.614316 25 1 0 12.313281 20.985991 0.398994 26 7 0 15.243106 19.795147 0.805961 27 6 0 15.803242 18.574851 0.929100 28 6 0 20.752445 18.853624 0.774993 29 1 0 21.544819 18.295912 1.284409 30 6 0 19.460275 18.948972 1.592088 31 1 0 19.322615 18.036713 2.182672 32 1 0 19.474311 19.808118 2.264832 33 8 0 21.155614 20.173910 0.501899 34 78 0 16.152602 14.287643 1.193043 35 7 0 17.598935 14.443282 2.685743 36 7 0 14.604184 14.208154 -0.233562 37 7 0 16.795078 12.299132 0.994012 38 1 0 16.465292 11.835486 0.147253 39 1 0 17.832333 12.475008 0.890153 40 1 0 16.629526 11.659664 1.773538 41 1 0 14.160868 13.292731 -0.298715 42 1 0 13.893315 14.894800 0.089779 43 1 0 14.905876 14.478980 -1.171310 44 1 0 17.676189 15.385057 3.069735 45 1 0 17.432963 13.814066 3.471867 46 1 0 18.500078 14.157508 2.165972 47 15 0 22.587104 20.290647 -0.428446 48 8 0 22.196423 20.539179 -1.859023 49 8 0 23.438671 19.122114 -0.019820 50 8 0 23.065540 21.703943 0.283210 51 6 0 23.795855 22.612956 -0.528912 52 1 0 23.882964 23.549921 0.032533 53 1 0 24.807661 22.238774 -0.741215 54 1 0 23.281060 22.794310 -1.478297 55 8 0 19.405128 13.946756 -1.448373 56 6 0 20.094614 13.391325 -2.576784 57 1 0 21.173143 13.531315 -2.480041 58 1 0 19.878815 12.318981 -2.659290 59 1 0 19.725439 13.901354 -3.471176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1203947 0.0605146 0.0433522 Leave Link 202 at Mon Dec 8 19:33:36 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4665.8570091401 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:33:36 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= 19306 NPrTT= 120500 LenC2= 15131 LenP2D= 49979. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.43D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 566 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:33:37 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:33:37 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.017836 0.021060 -0.144777 Rot= 0.999999 -0.001177 0.001051 0.000483 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31156071298 Leave Link 401 at Mon Dec 8 19:33:38 2025, MaxMem= 4026531840 cpu: 35.1 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.44770093840 DIIS: error= 4.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.44770093840 IErMin= 1 ErrMin= 4.52D-03 ErrMax= 4.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.862 Goal= None Shift= 0.000 GapD= 1.862 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.93D-04 MaxDP=1.92D-02 OVMax= 2.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.93D-04 CP: 9.99D-01 E= -2465.47150180363 Delta-E= -0.023800865227 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47150180363 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-04 BMatP= 1.75D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: 0.186D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.184D-01 0.982D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.08D-02 DE=-2.38D-02 OVMax= 9.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 9.99D-01 1.01D+00 E= -2465.47039149187 Delta-E= 0.001110311761 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47150180363 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 8.73D-04 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.359D-01 0.652D+00 0.384D+00 Coeff-En: 0.000D+00 0.684D+00 0.316D+00 Coeff: -0.674D-02 0.678D+00 0.328D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=6.01D-03 DE= 1.11D-03 OVMax= 4.86D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 9.99D-01 1.05D+00 4.63D-01 E= -2465.47230844772 Delta-E= -0.001916955848 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47230844772 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 8.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.149D-01 0.212D+00 0.719D-01 0.731D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-01 0.212D+00 0.719D-01 0.731D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.30D-03 DE=-1.92D-03 OVMax= 9.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.34D-06 CP: 9.99D-01 1.06D+00 4.28D-01 8.28D-01 E= -2465.47232372709 Delta-E= -0.000015279369 Rises=F Damp=F DIIS: error= 9.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47232372709 IErMin= 5 ErrMin= 9.52D-05 ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 2.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.509D-01-0.325D-02 0.456D+00 0.501D+00 Coeff: -0.464D-02 0.509D-01-0.325D-02 0.456D+00 0.501D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=4.39D-04 DE=-1.53D-05 OVMax= 4.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 9.99D-01 1.06D+00 4.27D-01 9.32D-01 5.91D-01 E= -2465.47232996003 Delta-E= -0.000006232943 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47232996003 IErMin= 6 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 7.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.335D-02-0.101D-01 0.166D+00 0.268D+00 0.573D+00 Coeff: -0.856D-03 0.335D-02-0.101D-01 0.166D+00 0.268D+00 0.573D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.77D-04 DE=-6.23D-06 OVMax= 1.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 9.99D-01 1.06D+00 4.29D-01 9.46D-01 6.63D-01 CP: 6.69D-01 E= -2465.47233032558 Delta-E= -0.000000365550 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47233032558 IErMin= 7 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-04-0.521D-02-0.617D-02 0.431D-01 0.103D+00 0.366D+00 Coeff-Com: 0.499D+00 Coeff: 0.788D-04-0.521D-02-0.617D-02 0.431D-01 0.103D+00 0.366D+00 Coeff: 0.499D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=6.53D-05 DE=-3.66D-07 OVMax= 6.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 9.99D-01 1.06D+00 4.29D-01 9.53D-01 6.64D-01 CP: 7.42D-01 5.95D-01 E= -2465.47233041495 Delta-E= -0.000000089371 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47233041495 IErMin= 8 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.331D-02-0.269D-02 0.108D-01 0.362D-01 0.156D+00 Coeff-Com: 0.275D+00 0.527D+00 Coeff: 0.111D-03-0.331D-02-0.269D-02 0.108D-01 0.362D-01 0.156D+00 Coeff: 0.275D+00 0.527D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.40D-05 DE=-8.94D-08 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 9.99D-01 1.06D+00 4.29D-01 9.53D-01 6.70D-01 CP: 7.53D-01 6.74D-01 7.76D-01 E= -2465.47233042086 Delta-E= -0.000000005910 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47233042086 IErMin= 9 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.110D-02-0.546D-03-0.972D-03 0.390D-02 0.309D-01 Coeff-Com: 0.771D-01 0.297D+00 0.594D+00 Coeff: 0.531D-04-0.110D-02-0.546D-03-0.972D-03 0.390D-02 0.309D-01 Coeff: 0.771D-01 0.297D+00 0.594D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=6.82D-06 DE=-5.91D-09 OVMax= 9.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 9.99D-01 1.06D+00 4.29D-01 9.54D-01 6.71D-01 CP: 7.61D-01 6.80D-01 8.56D-01 8.77D-01 E= -2465.47233042152 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47233042152 IErMin=10 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 9.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04 0.444D-06 0.189D-03-0.249D-02-0.445D-02-0.115D-01 Coeff-Com: -0.806D-02 0.712D-01 0.335D+00 0.620D+00 Coeff: 0.105D-04 0.444D-06 0.189D-03-0.249D-02-0.445D-02-0.115D-01 Coeff: -0.806D-02 0.712D-01 0.335D+00 0.620D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=3.70D-06 DE=-6.66D-10 OVMax= 5.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 9.99D-01 1.06D+00 4.29D-01 9.54D-01 6.72D-01 CP: 7.63D-01 6.92D-01 8.91D-01 9.98D-01 7.67D-01 E= -2465.47233042174 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47233042174 IErMin=11 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-05 0.203D-03 0.225D-03-0.145D-02-0.360D-02-0.131D-01 Coeff-Com: -0.189D-01-0.544D-02 0.115D+00 0.407D+00 0.520D+00 Coeff: -0.246D-05 0.203D-03 0.225D-03-0.145D-02-0.360D-02-0.131D-01 Coeff: -0.189D-01-0.544D-02 0.115D+00 0.407D+00 0.520D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.30D-06 DE=-2.12D-10 OVMax= 1.94D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.43D-09 CP: 9.99D-01 1.06D+00 4.29D-01 9.54D-01 6.72D-01 CP: 7.64D-01 6.93D-01 9.07D-01 1.02D+00 8.69D-01 CP: 6.89D-01 E= -2465.47233042195 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47233042195 IErMin=12 ErrMin= 5.53D-08 ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-05 0.107D-03 0.970D-04-0.490D-03-0.139D-02-0.560D-02 Coeff-Com: -0.891D-02-0.105D-01 0.246D-01 0.147D+00 0.278D+00 0.578D+00 Coeff: -0.239D-05 0.107D-03 0.970D-04-0.490D-03-0.139D-02-0.560D-02 Coeff: -0.891D-02-0.105D-01 0.246D-01 0.147D+00 0.278D+00 0.578D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=3.37D-07 DE=-2.16D-10 OVMax= 7.59D-07 SCF Done: E(RB3LYP) = -2465.47233042 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0386 KE= 2.373817967077D+03 PE=-1.510062001780D+04 EE= 5.595472711164D+03 Leave Link 502 at Mon Dec 8 19:34:11 2025, MaxMem= 4026531840 cpu: 787.0 elap: 32.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:34:11 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= 19306 NPrTT= 120500 LenC2= 15131 LenP2D= 49979. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:34:12 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:34:12 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:34:21 2025, MaxMem= 4026531840 cpu: 213.7 elap: 8.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27193319D+01-4.31705305D+00 1.87955819D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001606438 -0.000776440 0.001539302 2 8 -0.000742817 0.000323225 -0.000303373 3 8 0.001987054 0.001391019 0.000749553 4 8 -0.000671282 0.000518988 0.000235515 5 6 0.001856616 0.000208492 0.000571402 6 1 0.000197345 -0.000053794 -0.000546232 7 1 -0.000566529 0.000323980 -0.000832868 8 6 -0.000446961 -0.000376585 0.001526466 9 1 0.000373672 0.000083113 0.000105242 10 8 -0.000026577 0.000969126 -0.000808077 11 6 0.000544660 -0.000547740 -0.000294530 12 1 -0.000484406 -0.000029805 0.000184154 13 7 0.000409077 -0.001373349 -0.000746715 14 6 -0.000158917 0.001014819 0.001259692 15 1 0.000521368 -0.000782151 -0.000180002 16 7 0.002221955 -0.001945287 0.000921912 17 6 0.000722217 -0.000734544 -0.001530967 18 6 -0.002129470 -0.001113410 0.000936750 19 8 0.001148975 0.001507290 -0.000615367 20 7 0.000584152 0.000444464 0.000051359 21 1 -0.000054878 -0.000072663 -0.000427196 22 6 0.001365808 -0.002547930 0.000472337 23 7 0.000448843 0.001052892 0.000576207 24 1 0.000001269 0.001122767 -0.000530447 25 1 -0.001385722 0.000311592 -0.000313996 26 7 -0.000625814 -0.000250278 0.000453094 27 6 -0.000720613 0.001620648 -0.000075745 28 6 -0.000636753 0.001527344 -0.000084140 29 1 0.000261449 -0.000120811 -0.000046925 30 6 -0.000078802 -0.001326494 0.000173752 31 1 -0.000630343 -0.000263841 0.000452432 32 1 -0.000037029 0.000360129 -0.000501538 33 8 0.000605021 -0.000930378 -0.000933519 34 78 -0.001283173 0.002556601 0.000858085 35 7 -0.000232434 -0.000729808 -0.002046125 36 7 0.000638679 0.001548943 0.001872937 37 7 -0.001796686 -0.000346801 -0.000363333 38 1 0.000484666 -0.000293258 -0.000039274 39 1 0.001048161 0.000167261 -0.001039711 40 1 -0.000319426 0.001048972 0.000102035 41 1 -0.001392831 0.000022517 -0.000497373 42 1 -0.000080937 -0.002047010 0.000255816 43 1 0.001484690 -0.000565178 0.000040391 44 1 0.000123677 0.000362437 -0.000439493 45 1 -0.000087692 -0.000248836 0.000107672 46 1 -0.001094117 0.000260683 0.001409788 47 15 -0.001227444 -0.000660777 -0.000161079 48 8 -0.000265254 -0.000181283 0.000637931 49 8 -0.000257433 0.000317166 0.000395778 50 8 0.000737476 -0.000105314 -0.000081870 51 6 -0.000393367 -0.000343068 0.000442694 52 1 -0.000044748 0.000079441 0.000056595 53 1 -0.000037123 0.000116938 -0.000114144 54 1 0.000091527 0.000039817 -0.000332016 55 8 -0.002039936 -0.001246708 -0.002924327 56 6 0.000253445 0.000988089 0.000675302 57 1 0.000260701 -0.000161549 -0.000209378 58 1 -0.000082050 -0.000178032 0.000189177 59 1 0.000052621 0.000064367 -0.000233610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924327 RMS 0.000889546 Leave Link 716 at Mon Dec 8 19:34:21 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 0.007948938 RMS 0.001176134 Search for a local minimum. Step number 39 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11761D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 39 DE= -2.31D-03 DEPred=-3.01D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 3.0380D+00 1.1257D+00 Trust test= 7.67D-01 RLast= 3.75D-01 DXMaxT set to 1.81D+00 ITU= 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00140 0.00265 0.00424 0.00528 Eigenvalues --- 0.00617 0.00647 0.00712 0.00843 0.00941 Eigenvalues --- 0.01150 0.01227 0.01400 0.01514 0.01664 Eigenvalues --- 0.01774 0.01783 0.01941 0.02074 0.02213 Eigenvalues --- 0.02323 0.02405 0.02525 0.02760 0.02996 Eigenvalues --- 0.03131 0.03193 0.03271 0.03447 0.03507 Eigenvalues --- 0.03556 0.03613 0.03880 0.03904 0.03981 Eigenvalues --- 0.04221 0.04288 0.04752 0.04978 0.05217 Eigenvalues --- 0.05493 0.05572 0.05848 0.05938 0.06175 Eigenvalues --- 0.06492 0.06773 0.06964 0.07346 0.07493 Eigenvalues --- 0.08243 0.08954 0.09779 0.09928 0.10236 Eigenvalues --- 0.10246 0.10513 0.11460 0.11829 0.12492 Eigenvalues --- 0.12693 0.12882 0.13905 0.14158 0.14685 Eigenvalues --- 0.14892 0.15025 0.15393 0.15664 0.15745 Eigenvalues --- 0.15800 0.15882 0.15926 0.15949 0.15991 Eigenvalues --- 0.15998 0.16000 0.16004 0.16011 0.16016 Eigenvalues --- 0.16032 0.16084 0.16195 0.16442 0.16754 Eigenvalues --- 0.17253 0.17357 0.17609 0.18372 0.18933 Eigenvalues --- 0.19571 0.20135 0.20593 0.20810 0.21579 Eigenvalues --- 0.22105 0.23407 0.23527 0.23865 0.23944 Eigenvalues --- 0.24595 0.24835 0.24949 0.24977 0.25046 Eigenvalues --- 0.25185 0.25292 0.25637 0.25948 0.26923 Eigenvalues --- 0.27877 0.28726 0.28834 0.31307 0.32607 Eigenvalues --- 0.33121 0.33544 0.33754 0.34182 0.34191 Eigenvalues --- 0.34255 0.34290 0.34314 0.34400 0.34429 Eigenvalues --- 0.34456 0.34597 0.34671 0.34730 0.34887 Eigenvalues --- 0.35064 0.35402 0.35994 0.36444 0.37186 Eigenvalues --- 0.38220 0.40496 0.40899 0.42173 0.42719 Eigenvalues --- 0.42861 0.43257 0.43359 0.43442 0.43523 Eigenvalues --- 0.43612 0.43729 0.43964 0.44043 0.44294 Eigenvalues --- 0.44358 0.45831 0.47092 0.48952 0.49724 Eigenvalues --- 0.50930 0.52596 0.54209 0.55116 0.58658 Eigenvalues --- 0.62093 0.62947 0.64992 0.65871 0.66380 Eigenvalues --- 0.68458 0.74570 0.93456 1.55649 3.26761 Eigenvalues --- 19.57138 RFO step: Lambda=-9.31375856D-04 EMin= 1.20684627D-03 Quartic linear search produced a step of -0.10709. Iteration 1 RMS(Cart)= 0.07416171 RMS(Int)= 0.00142149 Iteration 2 RMS(Cart)= 0.00269620 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00002575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002575 ITry= 1 IFail=0 DXMaxC= 5.66D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80474 -0.00078 0.00012 -0.00115 -0.00103 2.80371 R2 2.92327 -0.00131 -0.00022 -0.00614 -0.00637 2.91690 R3 3.14702 -0.00012 -0.00099 0.00651 0.00552 3.15254 R4 3.10732 0.00299 0.00035 0.00992 0.01027 3.11760 R5 2.75838 -0.00103 0.00022 -0.00120 -0.00098 2.75739 R6 2.06823 0.00046 0.00014 0.00148 0.00162 2.06985 R7 2.07009 -0.00066 -0.00017 -0.00141 -0.00158 2.06851 R8 2.88164 -0.00082 -0.00016 -0.00146 -0.00162 2.88003 R9 2.07013 0.00012 -0.00009 0.00029 0.00020 2.07032 R10 2.76616 0.00077 -0.00126 0.00396 0.00270 2.76886 R11 2.93476 -0.00143 -0.00089 -0.00081 -0.00170 2.93307 R12 2.64340 0.00053 -0.00024 0.00003 -0.00021 2.64319 R13 2.06610 0.00008 -0.00003 0.00010 0.00007 2.06617 R14 2.84250 0.00025 0.00051 -0.00271 -0.00220 2.84030 R15 2.90667 -0.00017 -0.00098 0.00107 0.00008 2.90675 R16 2.55539 0.00145 -0.00035 0.00005 -0.00030 2.55509 R17 2.59716 -0.00010 -0.00004 0.00042 0.00034 2.59749 R18 2.05436 0.00084 0.00009 0.00155 0.00164 2.05600 R19 2.50700 0.00225 0.00009 -0.00031 -0.00018 2.50682 R20 2.62084 -0.00013 0.00025 0.00096 0.00124 2.62207 R21 3.87886 -0.00183 -0.00205 -0.00127 -0.00333 3.87553 R22 2.68451 0.00099 0.00026 0.00029 0.00055 2.68506 R23 2.64742 -0.00155 0.00016 -0.00137 -0.00123 2.64620 R24 2.34282 -0.00186 -0.00084 0.00103 0.00018 2.34300 R25 2.66848 0.00002 0.00095 -0.00217 -0.00122 2.66726 R26 1.91720 0.00005 -0.00011 0.00035 0.00024 1.91744 R27 2.61456 -0.00064 -0.00036 0.00022 -0.00015 2.61441 R28 2.57108 0.00263 0.00064 0.00158 0.00223 2.57331 R29 2.48657 -0.00101 -0.00029 -0.00055 -0.00085 2.48572 R30 1.91111 0.00099 -0.00018 0.00204 0.00186 1.91297 R31 1.90698 0.00141 -0.00011 0.00255 0.00244 1.90943 R32 2.54801 -0.00013 0.00002 -0.00032 -0.00030 2.54771 R33 2.06871 0.00023 -0.00010 0.00038 0.00028 2.06899 R34 2.89470 -0.00006 0.00059 -0.00290 -0.00231 2.89239 R35 2.65927 -0.00177 0.00067 -0.00550 -0.00483 2.65444 R36 2.07005 0.00054 0.00012 0.00072 0.00084 2.07090 R37 2.06224 -0.00003 -0.00009 0.00025 0.00016 2.06240 R38 3.23377 -0.00167 0.00130 -0.00348 -0.00218 3.23159 R39 3.93873 -0.00161 -0.00288 0.00907 0.00619 3.94493 R40 3.98150 -0.00157 -0.00003 -0.01267 -0.01269 3.96881 R41 3.96688 -0.00060 -0.00043 -0.00352 -0.00395 3.96293 R42 1.92748 0.00018 0.00052 -0.00106 -0.00054 1.92694 R43 1.92849 0.00025 0.00039 -0.00052 -0.00012 1.92837 R44 2.03871 -0.00166 -0.00955 -0.02205 -0.03160 2.00710 R45 1.92601 0.00062 0.00049 -0.00014 0.00036 1.92637 R46 1.96510 -0.00122 0.00070 -0.00378 -0.00307 1.96203 R47 1.93061 0.00025 -0.00041 0.00174 0.00133 1.93194 R48 1.92782 0.00001 0.00007 -0.00024 -0.00017 1.92766 R49 1.99777 0.00116 -0.00067 0.01045 0.00978 2.00755 R50 1.93084 -0.00053 -0.00022 -0.00018 -0.00040 1.93044 R51 2.84148 -0.00057 -0.00044 -0.00006 -0.00050 2.84098 R52 2.83938 -0.00028 0.00010 -0.00045 -0.00035 2.83903 R53 3.12392 -0.00009 0.00124 -0.00143 -0.00019 3.12373 R54 2.68528 -0.00029 0.00010 -0.00121 -0.00111 2.68417 R55 2.07070 0.00009 0.00006 0.00020 0.00025 2.07096 R56 2.07770 -0.00005 0.00002 0.00002 0.00005 2.07775 R57 2.06943 0.00025 0.00011 -0.00015 -0.00005 2.06938 R58 2.71043 -0.00037 0.00008 -0.00138 -0.00130 2.70912 R59 2.06334 0.00022 -0.00003 0.00050 0.00047 2.06380 R60 2.07293 0.00018 -0.00002 0.00081 0.00078 2.07372 R61 2.06695 0.00020 0.00009 0.00047 0.00055 2.06750 A1 2.11031 -0.00050 -0.00093 0.00952 0.00859 2.11890 A2 1.97094 -0.00062 -0.00013 -0.00295 -0.00308 1.96786 A3 1.95925 -0.00026 -0.00029 -0.00466 -0.00495 1.95430 A4 1.81220 -0.00163 0.00010 -0.00209 -0.00200 1.81020 A5 1.81859 0.00204 0.00202 -0.00189 0.00014 1.81873 A6 1.75176 0.00139 -0.00061 0.00085 0.00024 1.75200 A7 2.00694 -0.00217 -0.00026 -0.00686 -0.00713 1.99981 A8 1.87608 0.00060 -0.00006 0.00140 0.00134 1.87743 A9 1.90166 -0.00100 0.00193 -0.00353 -0.00160 1.90007 A10 2.01294 0.00148 -0.00167 0.00669 0.00502 2.01796 A11 1.90861 -0.00016 -0.00050 -0.00083 -0.00134 1.90727 A12 1.88946 0.00016 0.00064 -0.00420 -0.00356 1.88590 A13 1.87357 -0.00113 -0.00033 0.00019 -0.00015 1.87341 A14 1.84510 -0.00104 -0.00121 -0.00042 -0.00164 1.84346 A15 1.94568 0.00371 0.00151 0.00097 0.00249 1.94817 A16 2.08401 -0.00191 -0.00055 0.00290 0.00236 2.08638 A17 1.85590 -0.00094 -0.00137 0.00312 0.00174 1.85764 A18 1.88273 0.00116 0.00079 -0.00499 -0.00419 1.87853 A19 1.83844 -0.00097 0.00066 -0.00158 -0.00093 1.83751 A20 1.94535 0.00039 -0.00063 0.00018 -0.00050 1.94485 A21 1.95724 -0.00036 -0.00047 0.00255 0.00208 1.95932 A22 1.83056 0.00201 0.00017 0.00391 0.00411 1.83467 A23 1.87508 -0.00032 0.00006 0.00360 0.00364 1.87872 A24 1.85662 -0.00287 0.00019 -0.00388 -0.00372 1.85290 A25 1.99166 -0.00012 0.00088 -0.00185 -0.00099 1.99067 A26 1.94692 0.00190 -0.00091 -0.00398 -0.00490 1.94202 A27 2.05751 0.00741 -0.00209 0.00407 0.00200 2.05951 A28 2.33310 -0.00795 0.00157 -0.00588 -0.00429 2.32881 A29 1.86897 0.00052 0.00040 0.00147 0.00184 1.87081 A30 2.12443 0.00135 0.00001 0.00253 0.00245 2.12688 A31 1.96000 -0.00177 0.00009 -0.00150 -0.00144 1.95855 A32 2.19501 0.00038 -0.00009 -0.00286 -0.00304 2.19197 A33 1.84764 0.00037 -0.00041 0.00107 0.00061 1.84825 A34 1.99076 0.00455 -0.00157 0.00204 0.00034 1.99110 A35 2.44089 -0.00495 0.00202 -0.00514 -0.00321 2.43768 A36 2.28205 0.00037 -0.00046 0.00383 0.00336 2.28541 A37 1.89241 0.00042 0.00039 -0.00020 0.00016 1.89257 A38 2.09494 -0.00074 0.00018 -0.00189 -0.00173 2.09321 A39 2.25109 -0.00003 0.00012 -0.00077 -0.00066 2.25043 A40 1.92742 0.00013 -0.00062 0.00153 0.00091 1.92834 A41 2.10432 -0.00011 0.00054 -0.00106 -0.00052 2.10379 A42 1.99992 -0.00007 0.00064 -0.00197 -0.00131 1.99860 A43 2.18501 0.00006 0.00012 0.00028 0.00041 2.18542 A44 2.09821 0.00002 -0.00078 0.00162 0.00085 2.09906 A45 2.04215 0.00036 -0.00039 0.00179 0.00141 2.04356 A46 2.15408 -0.00034 0.00045 -0.00177 -0.00133 2.15275 A47 2.08641 -0.00001 -0.00005 0.00013 0.00008 2.08649 A48 1.98997 0.00071 0.00148 -0.00271 -0.00116 1.98881 A49 2.09277 0.00012 0.00177 -0.00582 -0.00397 2.08880 A50 2.01914 -0.00061 0.00248 -0.01112 -0.00854 2.01059 A51 1.98623 0.00044 -0.00039 0.00115 0.00075 1.98698 A52 1.85510 0.00046 -0.00052 -0.00027 -0.00085 1.85425 A53 2.21838 -0.00091 0.00031 -0.00035 -0.00001 2.21837 A54 2.20929 0.00045 0.00023 0.00047 0.00074 2.21003 A55 1.94326 -0.00052 0.00025 -0.00229 -0.00205 1.94122 A56 1.80060 0.00127 -0.00076 0.00455 0.00378 1.80438 A57 1.93666 -0.00110 0.00076 -0.01000 -0.00924 1.92742 A58 1.97585 0.00048 0.00038 0.00171 0.00209 1.97794 A59 1.94005 0.00036 -0.00020 0.00192 0.00168 1.94173 A60 1.86168 -0.00046 -0.00045 0.00417 0.00373 1.86541 A61 1.79631 -0.00066 -0.00069 0.00190 0.00116 1.79747 A62 1.92134 0.00046 0.00001 0.00122 0.00123 1.92256 A63 1.97642 -0.00044 -0.00034 -0.00323 -0.00356 1.97286 A64 1.91958 0.00159 0.00047 0.00430 0.00477 1.92435 A65 1.94657 -0.00086 -0.00004 -0.00262 -0.00264 1.94393 A66 1.90169 -0.00004 0.00055 -0.00116 -0.00061 1.90108 A67 1.99235 -0.00279 -0.00189 -0.00228 -0.00417 1.98818 A68 1.54867 -0.00001 0.00189 -0.00263 -0.00070 1.54796 A69 1.55555 0.00062 -0.00148 0.00772 0.00621 1.56175 A70 1.49699 0.00105 -0.00051 0.00379 0.00334 1.50032 A71 1.69612 -0.00152 0.00041 -0.00791 -0.00754 1.68857 A72 1.97265 -0.00049 -0.00014 -0.00007 -0.00022 1.97243 A73 1.97445 -0.00016 0.00002 -0.00275 -0.00272 1.97173 A74 1.78729 0.00095 0.00373 0.00966 0.01339 1.80068 A75 1.86670 0.00037 -0.00041 0.00379 0.00339 1.87009 A76 1.94195 -0.00033 -0.00245 -0.00402 -0.00649 1.93546 A77 1.92160 -0.00037 -0.00082 -0.00715 -0.00794 1.91366 A78 1.97886 0.00183 0.00027 0.00206 0.00235 1.98121 A79 1.84102 0.00044 0.00215 0.00229 0.00442 1.84544 A80 1.97630 -0.00206 -0.00376 0.00026 -0.00350 1.97280 A81 1.89189 -0.00119 -0.00242 -0.00228 -0.00470 1.88720 A82 1.88375 0.00004 0.00030 -0.00157 -0.00124 1.88251 A83 1.88834 0.00093 0.00369 -0.00095 0.00271 1.89105 A84 1.99356 0.00097 -0.00741 0.02376 0.01632 2.00988 A85 1.72340 0.00014 0.00648 -0.02482 -0.01827 1.70513 A86 2.06114 -0.00140 0.00163 -0.00656 -0.00492 2.05622 A87 1.88730 -0.00052 -0.00161 0.00224 0.00062 1.88792 A88 1.87175 0.00037 0.00110 -0.00202 -0.00092 1.87083 A89 1.91564 0.00044 -0.00013 0.00638 0.00637 1.92200 A90 1.88723 -0.00074 -0.00012 -0.00250 -0.00262 1.88460 A91 1.84751 -0.00036 -0.00064 -0.00163 -0.00226 1.84525 A92 1.63722 0.00074 0.00031 0.00337 0.00368 1.64090 A93 2.13476 0.00045 0.00034 0.00188 0.00222 2.13698 A94 1.92140 0.00021 0.00022 -0.00027 -0.00004 1.92136 A95 1.96469 -0.00031 -0.00020 -0.00075 -0.00094 1.96374 A96 2.03713 0.00013 -0.00083 0.00537 0.00454 2.04167 A97 1.87027 -0.00009 -0.00002 -0.00083 -0.00085 1.86943 A98 1.94509 0.00016 0.00028 0.00049 0.00078 1.94587 A99 1.93886 0.00023 0.00046 -0.00027 0.00019 1.93905 A100 1.89314 -0.00002 -0.00005 -0.00072 -0.00077 1.89237 A101 1.91768 -0.00003 -0.00013 0.00138 0.00125 1.91892 A102 1.89818 -0.00025 -0.00054 -0.00005 -0.00059 1.89759 A103 2.09404 -0.00124 -0.00102 -0.00193 -0.00294 2.09110 A104 1.93423 0.00046 0.00018 0.00138 0.00156 1.93579 A105 1.92108 -0.00044 -0.00085 0.00102 0.00017 1.92126 A106 1.87601 0.00021 0.00014 0.00203 0.00217 1.87817 A107 1.90321 -0.00013 0.00011 -0.00208 -0.00196 1.90124 A108 1.92417 -0.00016 0.00019 -0.00122 -0.00103 1.92314 A109 1.90492 0.00006 0.00023 -0.00112 -0.00090 1.90402 A110 3.25166 -0.00091 -0.00108 -0.00019 -0.00134 3.25033 A111 3.19310 -0.00047 -0.00010 -0.00412 -0.00421 3.18889 A112 2.86362 -0.00017 -0.00250 -0.00564 -0.00815 2.85547 A113 3.09755 -0.00051 -0.00059 -0.00291 -0.00350 3.09405 D1 0.93334 -0.00113 -0.00157 -0.07821 -0.07978 0.85356 D2 -3.03323 -0.00353 -0.00280 -0.06960 -0.07241 -3.10564 D3 -1.15582 -0.00137 -0.00082 -0.07191 -0.07273 -1.22855 D4 0.08039 -0.00001 0.00212 -0.02593 -0.02382 0.05657 D5 -2.23286 -0.00078 0.00194 -0.03345 -0.03151 -2.26437 D6 2.17800 -0.00005 0.00149 -0.03098 -0.02949 2.14851 D7 0.95839 -0.00017 0.00687 -0.02758 -0.02071 0.93768 D8 -1.10813 0.00022 0.00644 -0.02545 -0.01900 -1.12714 D9 3.06742 0.00144 0.00657 -0.02758 -0.02102 3.04640 D10 -3.03551 -0.00211 0.00098 -0.01891 -0.01793 -3.05344 D11 -1.02607 -0.00198 -0.00060 -0.01498 -0.01557 -1.04164 D12 1.12469 -0.00150 0.00130 -0.01388 -0.01257 1.11212 D13 -0.93376 -0.00025 0.00027 -0.01581 -0.01554 -0.94930 D14 1.07568 -0.00011 -0.00130 -0.01187 -0.01317 1.06250 D15 -3.05675 0.00037 0.00060 -0.01078 -0.01018 -3.06693 D16 1.12484 -0.00095 -0.00016 -0.01891 -0.01908 1.10576 D17 3.13427 -0.00082 -0.00174 -0.01498 -0.01671 3.11756 D18 -0.99815 -0.00034 0.00016 -0.01388 -0.01372 -1.01187 D19 2.15409 -0.00002 0.00174 -0.00789 -0.00617 2.14793 D20 -2.12633 0.00009 0.00026 -0.00613 -0.00586 -2.13219 D21 -0.13090 0.00056 0.00085 -0.01111 -0.01025 -0.14115 D22 0.34209 -0.00166 -0.00146 0.00048 -0.00099 0.34110 D23 -1.78249 -0.00273 -0.00157 -0.00313 -0.00470 -1.78719 D24 2.51288 -0.00239 -0.00097 -0.00606 -0.00702 2.50586 D25 -1.76207 0.00011 -0.00010 0.00320 0.00309 -1.75898 D26 2.39654 -0.00096 -0.00021 -0.00041 -0.00062 2.39592 D27 0.40872 -0.00062 0.00039 -0.00333 -0.00294 0.40578 D28 2.54441 0.00113 0.00080 0.00258 0.00337 2.54778 D29 0.41984 0.00006 0.00069 -0.00103 -0.00034 0.41950 D30 -1.56798 0.00040 0.00129 -0.00396 -0.00266 -1.57064 D31 1.98470 -0.00141 -0.00147 0.02153 0.02006 2.00477 D32 -2.29081 -0.00382 -0.00138 0.02041 0.01903 -2.27178 D33 -0.21727 -0.00077 -0.00232 0.01952 0.01721 -0.20006 D34 0.87689 0.00097 0.00195 0.01909 0.02102 0.89791 D35 -1.99870 0.00057 0.00260 0.02045 0.02305 -1.97566 D36 2.95355 0.00018 0.00158 0.02208 0.02364 2.97719 D37 0.07796 -0.00021 0.00223 0.02343 0.02567 0.10363 D38 -1.14758 -0.00073 0.00222 0.01456 0.01680 -1.13079 D39 2.26001 -0.00113 0.00288 0.01592 0.01882 2.27884 D40 0.47594 0.00041 0.00256 -0.01948 -0.01693 0.45901 D41 -1.56972 -0.00128 0.00239 -0.02599 -0.02361 -1.59333 D42 2.57994 -0.00127 0.00191 -0.02312 -0.02122 2.55872 D43 -1.70547 0.00121 0.00251 -0.02426 -0.02174 -1.72722 D44 2.53205 -0.00048 0.00233 -0.03076 -0.02842 2.50363 D45 0.39852 -0.00047 0.00186 -0.02789 -0.02603 0.37249 D46 2.47301 0.00363 0.00232 -0.01482 -0.01250 2.46050 D47 0.42734 0.00194 0.00214 -0.02132 -0.01918 0.40816 D48 -1.70618 0.00195 0.00167 -0.01845 -0.01679 -1.72297 D49 0.07635 0.00088 -0.00076 -0.00235 -0.00314 0.07321 D50 -2.97741 0.00135 -0.00091 0.01918 0.01828 -2.95913 D51 3.01770 -0.00040 -0.00096 -0.00459 -0.00560 3.01210 D52 -0.03606 0.00008 -0.00111 0.01694 0.01582 -0.02024 D53 2.92149 0.00102 -0.00023 -0.02080 -0.02104 2.90045 D54 -0.19080 0.00089 -0.00147 -0.01556 -0.01703 -0.20782 D55 0.02543 -0.00029 0.00068 -0.01998 -0.01930 0.00613 D56 -3.08685 -0.00042 -0.00055 -0.01474 -0.01529 -3.10214 D57 0.03071 0.00021 0.00102 -0.00632 -0.00526 0.02544 D58 3.09677 -0.00036 0.00154 -0.02630 -0.02481 3.07197 D59 -3.01880 0.00065 0.00086 0.01593 0.01677 -3.00202 D60 0.04727 0.00009 0.00137 -0.00406 -0.00277 0.04450 D61 2.94603 -0.00018 0.00022 0.00439 0.00461 2.95064 D62 -0.01342 -0.00043 -0.00055 -0.00668 -0.00726 -0.02068 D63 -0.08850 -0.00023 -0.00020 0.03202 0.03185 -0.05665 D64 -3.04795 -0.00048 -0.00097 0.02095 0.01999 -3.02797 D65 0.90459 0.00010 -0.00294 0.01761 0.01465 0.91924 D66 -2.29337 -0.00027 -0.00355 0.01573 0.01218 -2.28119 D67 -2.34982 -0.00007 -0.00244 -0.01158 -0.01407 -2.36388 D68 0.73541 -0.00043 -0.00305 -0.01346 -0.01654 0.71887 D69 -1.90286 0.00010 0.00147 -0.02405 -0.02256 -1.92542 D70 0.02417 -0.00019 0.00072 -0.03064 -0.02992 -0.00575 D71 2.02641 0.00026 0.00711 -0.04801 -0.04103 1.98538 D72 1.00990 -0.00001 -0.00167 -0.05842 -0.05997 0.94993 D73 2.93692 -0.00030 -0.00242 -0.06501 -0.06734 2.86959 D74 -1.34402 0.00015 0.00397 -0.08238 -0.07845 -1.42246 D75 0.02402 -0.00074 0.00142 -0.02548 -0.02407 -0.00006 D76 -3.08855 -0.00036 -0.00100 -0.01352 -0.01453 -3.10308 D77 2.96579 -0.00035 0.00228 -0.01311 -0.01083 2.95496 D78 -0.14678 0.00003 -0.00014 -0.00114 -0.00129 -0.14807 D79 -0.00763 0.00045 -0.00008 0.01665 0.01657 0.00894 D80 3.10486 0.00055 0.00115 0.01143 0.01257 3.11743 D81 -2.99006 0.00011 -0.00067 0.00630 0.00565 -2.98441 D82 0.12243 0.00021 0.00055 0.00108 0.00164 0.12407 D83 -3.05264 -0.00030 0.00345 -0.00968 -0.00624 -3.05888 D84 0.09987 -0.00017 0.00007 -0.00187 -0.00180 0.09808 D85 0.11516 0.00004 0.00126 0.00113 0.00238 0.11754 D86 -3.01551 0.00017 -0.00212 0.00894 0.00682 -3.00869 D87 -3.11311 0.00001 -0.00097 0.00053 -0.00044 -3.11355 D88 -0.00724 0.00017 -0.00031 0.00562 0.00531 -0.00193 D89 0.03997 0.00015 -0.00451 0.00877 0.00425 0.04423 D90 -3.13734 0.00031 -0.00385 0.01386 0.01000 -3.12734 D91 -3.01557 0.00026 -0.00770 0.02490 0.01723 -2.99835 D92 -0.51121 0.00039 0.00297 -0.00951 -0.00656 -0.51777 D93 0.16029 0.00011 -0.00834 0.02005 0.01174 0.17203 D94 2.66465 0.00024 0.00233 -0.01435 -0.01205 2.65261 D95 -0.03839 0.00002 0.00056 -0.00523 -0.00467 -0.04307 D96 3.06661 0.00020 0.00123 0.00002 0.00124 3.06785 D97 3.08716 -0.00012 0.00077 -0.00427 -0.00352 3.08364 D98 -0.01940 -0.00027 -0.00069 0.00201 0.00131 -0.01810 D99 -0.53206 -0.00065 -0.00171 0.01160 0.00988 -0.52218 D100 1.51484 0.00025 -0.00186 0.01592 0.01406 1.52890 D101 -2.65642 0.00071 -0.00088 0.01564 0.01477 -2.64165 D102 -2.63450 -0.00107 -0.00172 0.01057 0.00885 -2.62566 D103 -0.58760 -0.00018 -0.00187 0.01490 0.01302 -0.57457 D104 1.52433 0.00029 -0.00089 0.01462 0.01373 1.53806 D105 1.50949 -0.00150 -0.00139 0.00416 0.00277 1.51226 D106 -2.72678 -0.00060 -0.00154 0.00849 0.00694 -2.71984 D107 -0.61486 -0.00014 -0.00055 0.00821 0.00765 -0.60720 D108 -1.18052 0.00095 0.00482 0.01877 0.02358 -1.15695 D109 0.99209 -0.00027 0.00555 0.00988 0.01543 1.00752 D110 -3.12960 0.00023 0.00559 0.01597 0.02158 -3.10802 D111 1.73055 -0.00042 0.00412 0.00696 0.01108 1.74164 D112 -0.58487 -0.00023 0.00423 0.00746 0.01169 -0.57319 D113 -2.58772 -0.00007 0.00446 0.00743 0.01189 -2.57583 D114 0.21941 -0.00004 -0.00326 0.00698 0.00373 0.22314 D115 2.34416 -0.00005 -0.00390 0.00986 0.00599 2.35015 D116 -1.87149 0.00001 -0.00256 0.00587 0.00332 -1.86817 D117 3.07846 -0.00023 -0.00574 0.00101 -0.00472 3.07373 D118 -1.07998 -0.00024 -0.00637 0.00389 -0.00247 -1.08245 D119 0.98755 -0.00018 -0.00504 -0.00010 -0.00514 0.98242 D120 -2.62031 0.00005 -0.00076 0.00179 0.00103 -2.61928 D121 -0.56852 -0.00030 -0.00241 0.00088 -0.00154 -0.57006 D122 1.48330 0.00024 0.00165 0.00275 0.00441 1.48772 D123 -0.51922 0.00000 -0.00158 0.00479 0.00320 -0.51602 D124 1.53257 -0.00035 -0.00323 0.00387 0.00063 1.53320 D125 -2.69880 0.00019 0.00083 0.00575 0.00659 -2.69221 D126 1.56461 -0.00006 -0.00030 -0.00038 -0.00070 1.56391 D127 -2.66678 -0.00041 -0.00195 -0.00129 -0.00327 -2.67005 D128 -0.61496 0.00013 0.00211 0.00059 0.00268 -0.61227 D129 -2.86324 -0.00008 0.00211 -0.00556 -0.00345 -2.86669 D130 -0.79573 -0.00024 0.00069 -0.00574 -0.00504 -0.80077 D131 1.26606 0.00004 0.00443 -0.00530 -0.00085 1.26521 D132 0.55633 0.00009 0.00461 0.00008 0.00470 0.56103 D133 2.62384 -0.00007 0.00319 -0.00010 0.00311 2.62695 D134 -1.59756 0.00022 0.00693 0.00034 0.00730 -1.59026 D135 -2.89950 -0.00037 0.00457 -0.04669 -0.04219 -2.94169 D136 -0.90131 -0.00052 0.00331 -0.04921 -0.04590 -0.94721 D137 1.15856 -0.00054 0.00872 -0.06145 -0.05270 1.10586 D138 0.28614 0.00014 0.00516 -0.04378 -0.03869 0.24745 D139 2.28433 -0.00001 0.00389 -0.04631 -0.04240 2.24193 D140 -1.93899 -0.00003 0.00931 -0.05855 -0.04920 -1.98818 D141 -2.58016 0.00027 0.00012 0.04913 0.04924 -2.53092 D142 -0.64496 -0.00018 0.00016 0.04776 0.04792 -0.59704 D143 1.80211 0.00040 0.00072 0.04952 0.05024 1.85235 D144 2.97727 -0.00008 0.00051 -0.02088 -0.02037 2.95690 D145 -1.23733 -0.00007 0.00059 -0.02198 -0.02139 -1.25871 D146 0.88240 -0.00012 0.00042 -0.02189 -0.02147 0.86093 D147 -0.41395 0.00015 0.00015 0.01749 0.01764 -0.39631 D148 1.69279 -0.00001 -0.00015 0.01646 0.01631 1.70910 D149 -2.51762 -0.00006 -0.00027 0.01688 0.01661 -2.50101 Item Value Threshold Converged? Maximum Force 0.007949 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.565793 0.001800 NO RMS Displacement 0.075005 0.001200 NO Predicted change in Energy=-5.497100D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:34:21 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.185613 14.139110 -0.021794 2 8 0 21.609296 13.794305 -0.257331 3 8 0 19.360363 13.440168 1.079575 4 8 0 19.957127 15.763237 0.283290 5 6 0 20.609935 16.657131 -0.667454 6 1 0 20.286397 16.364505 -1.672151 7 1 0 21.694073 16.530200 -0.585610 8 6 0 20.311583 18.140950 -0.488629 9 1 0 20.801213 18.643814 -1.329855 10 8 0 18.879172 18.422592 -0.614110 11 6 0 18.380877 19.056395 0.528867 12 1 0 18.039168 20.074257 0.322340 13 7 0 17.155892 18.272842 0.909043 14 6 0 17.272071 16.930956 1.027402 15 1 0 18.229938 16.425903 0.921905 16 7 0 16.093377 16.333929 1.145629 17 6 0 15.145917 17.344667 1.068163 18 6 0 13.733079 17.287824 0.928406 19 8 0 12.998082 16.293165 0.840689 20 7 0 13.192284 18.588845 0.844254 21 1 0 12.178492 18.622497 0.818924 22 6 0 13.930602 19.757070 0.779645 23 7 0 13.236366 20.927741 0.736130 24 1 0 13.812521 21.740806 0.558016 25 1 0 12.318747 20.949835 0.313701 26 7 0 15.245676 19.782858 0.791963 27 6 0 15.813418 18.567465 0.926509 28 6 0 20.757353 18.859737 0.812789 29 1 0 21.543183 18.297009 1.327120 30 6 0 19.461358 18.966964 1.620001 31 1 0 19.314555 18.064209 2.223669 32 1 0 19.474585 19.835926 2.280172 33 8 0 21.172044 20.171860 0.530898 34 78 0 16.194133 14.286265 1.199318 35 7 0 17.591675 14.443218 2.742098 36 7 0 14.695572 14.193044 -0.269179 37 7 0 16.866275 12.310734 0.991244 38 1 0 16.545008 11.829589 0.151103 39 1 0 17.900638 12.523769 0.875931 40 1 0 16.724136 11.673644 1.777034 41 1 0 14.266312 13.272371 -0.354371 42 1 0 13.963255 14.864232 0.032819 43 1 0 15.025540 14.472092 -1.195694 44 1 0 17.645858 15.381813 3.136912 45 1 0 17.406230 13.802278 3.514188 46 1 0 18.504967 14.177877 2.269259 47 15 0 22.591443 20.261375 -0.418671 48 8 0 22.182299 20.524375 -1.841199 49 8 0 23.420184 19.071622 -0.025304 50 8 0 23.116141 21.660082 0.288959 51 6 0 23.802263 22.584923 -0.542575 52 1 0 23.904473 23.515917 0.026465 53 1 0 24.807913 22.224102 -0.802126 54 1 0 23.246186 22.771454 -1.467327 55 8 0 19.273756 13.961537 -1.385135 56 6 0 19.874650 13.452865 -2.583220 57 1 0 20.955810 13.606828 -2.572789 58 1 0 19.668790 12.379480 -2.681564 59 1 0 19.426034 13.982258 -3.429083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1212852 0.0608934 0.0437869 Leave Link 202 at Mon Dec 8 19:34:21 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4675.8580182389 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:34:21 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= 19306 NPrTT= 120500 LenC2= 15173 LenP2D= 50158. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.38D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 565 566 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:34:22 2025, MaxMem= 4026531840 cpu: 11.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:34:22 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.043920 -0.029814 0.002266 Rot= 1.000000 0.000106 0.000101 -0.000325 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31366888298 Leave Link 401 at Mon Dec 8 19:34:23 2025, MaxMem= 4026531840 cpu: 35.4 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45195981080 DIIS: error= 4.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45195981080 IErMin= 1 ErrMin= 4.52D-03 ErrMax= 4.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 1.36D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.829 Goal= None Shift= 0.000 GapD= 1.829 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.55D-04 MaxDP=2.63D-02 OVMax= 2.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.55D-04 CP: 1.00D+00 E= -2465.47226160855 Delta-E= -0.020301797743 Rises=F Damp=F DIIS: error= 4.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47226160855 IErMin= 2 ErrMin= 4.56D-04 ErrMax= 4.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.36D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03 Coeff-Com: -0.211D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.102D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=7.39D-03 DE=-2.03D-02 OVMax= 6.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.82D-05 CP: 1.00D+00 1.04D+00 E= -2465.47187988009 Delta-E= 0.000381728453 Rises=F Damp=F DIIS: error= 9.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47226160855 IErMin= 2 ErrMin= 4.56D-04 ErrMax= 9.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 4.04D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.397D-01 0.654D+00 0.386D+00 Coeff-En: 0.000D+00 0.658D+00 0.342D+00 Coeff: -0.984D-02 0.657D+00 0.353D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=5.09D-03 DE= 3.82D-04 OVMax= 4.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 1.06D+00 4.37D-01 E= -2465.47268049224 Delta-E= -0.000800612142 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47268049224 IErMin= 4 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 4.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.176D+00 0.112D+00 0.725D+00 Coeff: -0.135D-01 0.176D+00 0.112D+00 0.725D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=4.88D-04 DE=-8.01D-04 OVMax= 8.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.06D-06 CP: 1.00D+00 1.07D+00 4.60D-01 8.52D-01 E= -2465.47268281260 Delta-E= -0.000002320363 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47268281260 IErMin= 5 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.388D-01 0.278D-01 0.462D+00 0.476D+00 Coeff: -0.400D-02 0.388D-01 0.278D-01 0.462D+00 0.476D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=2.41D-04 DE=-2.32D-06 OVMax= 6.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.07D+00 4.56D-01 9.44D-01 5.38D-01 E= -2465.47268680099 Delta-E= -0.000003988389 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47268680099 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 4.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03 0.116D-02 0.269D-02 0.175D+00 0.260D+00 0.562D+00 Coeff: -0.743D-03 0.116D-02 0.269D-02 0.175D+00 0.260D+00 0.562D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.30D-04 DE=-3.99D-06 OVMax= 2.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 1.07D+00 4.58D-01 9.51D-01 6.24D-01 CP: 5.95D-01 E= -2465.47268701909 Delta-E= -0.000000218104 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47268701909 IErMin= 7 ErrMin= 7.10D-06 ErrMax= 7.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.632D-02-0.308D-02 0.422D-01 0.100D+00 0.395D+00 Coeff-Com: 0.472D+00 Coeff: 0.168D-03-0.632D-02-0.308D-02 0.422D-01 0.100D+00 0.395D+00 Coeff: 0.472D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=5.35D-05 DE=-2.18D-07 OVMax= 9.29D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.07D+00 4.58D-01 9.58D-01 6.15D-01 CP: 7.11D-01 5.98D-01 E= -2465.47268710814 Delta-E= -0.000000089052 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47268710814 IErMin= 8 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.344D-02-0.178D-02 0.110D-01 0.362D-01 0.170D+00 Coeff-Com: 0.240D+00 0.548D+00 Coeff: 0.134D-03-0.344D-02-0.178D-02 0.110D-01 0.362D-01 0.170D+00 Coeff: 0.240D+00 0.548D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=8.73D-06 DE=-8.91D-08 OVMax= 1.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.07D+00 4.58D-01 9.58D-01 6.20D-01 CP: 7.21D-01 6.42D-01 7.84D-01 E= -2465.47268711088 Delta-E= -0.000000002734 Rises=F Damp=F DIIS: error= 7.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47268711088 IErMin= 9 ErrMin= 7.87D-07 ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04-0.831D-03-0.456D-03-0.109D-02 0.280D-02 0.262D-01 Coeff-Com: 0.481D-01 0.289D+00 0.636D+00 Coeff: 0.465D-04-0.831D-03-0.456D-03-0.109D-02 0.280D-02 0.262D-01 Coeff: 0.481D-01 0.289D+00 0.636D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=5.95D-06 DE=-2.73D-09 OVMax= 4.86D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 1.07D+00 4.58D-01 9.59D-01 6.21D-01 CP: 7.29D-01 6.50D-01 8.73D-01 9.23D-01 E= -2465.47268711125 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47268711125 IErMin=10 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-05 0.970D-04 0.331D-04-0.247D-02-0.442D-02-0.133D-01 Coeff-Com: -0.125D-01 0.795D-01 0.381D+00 0.572D+00 Coeff: 0.540D-05 0.970D-04 0.331D-04-0.247D-02-0.442D-02-0.133D-01 Coeff: -0.125D-01 0.795D-01 0.381D+00 0.572D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.06D-06 DE=-3.77D-10 OVMax= 2.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.07D+00 4.58D-01 9.59D-01 6.21D-01 CP: 7.30D-01 6.59D-01 9.08D-01 1.02D+00 6.87D-01 E= -2465.47268711126 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47268711126 IErMin=11 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-05 0.171D-03 0.794D-04-0.128D-02-0.296D-02-0.113D-01 Coeff-Com: -0.138D-01 0.757D-02 0.133D+00 0.332D+00 0.557D+00 Coeff: -0.288D-05 0.171D-03 0.794D-04-0.128D-02-0.296D-02-0.113D-01 Coeff: -0.138D-01 0.757D-02 0.133D+00 0.332D+00 0.557D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=7.74D-07 DE=-8.19D-12 OVMax= 8.24D-07 SCF Done: E(RB3LYP) = -2465.47268711 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0386 KE= 2.373820848332D+03 PE=-1.512060692962D+04 EE= 5.605455375933D+03 Leave Link 502 at Mon Dec 8 19:34:53 2025, MaxMem= 4026531840 cpu: 728.6 elap: 30.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:34:54 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= 19306 NPrTT= 120500 LenC2= 15173 LenP2D= 50158. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:34:54 2025, MaxMem= 4026531840 cpu: 8.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:34:54 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:35:03 2025, MaxMem= 4026531840 cpu: 215.3 elap: 9.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27289570D+01-4.23419521D+00 1.93682279D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000394515 0.000842222 0.003054231 2 8 -0.000286676 0.000002532 -0.000514904 3 8 -0.002521926 0.001355532 0.002137073 4 8 -0.000063371 0.000124855 -0.000138150 5 6 0.001451344 0.000077627 -0.000293247 6 1 0.000371636 0.000101995 -0.000401049 7 1 -0.000240298 0.000471057 -0.000945444 8 6 -0.001003578 -0.001412488 0.001856374 9 1 -0.000616606 -0.000258036 -0.000317127 10 8 -0.000117381 0.001154651 -0.000041196 11 6 0.000776039 -0.000316586 -0.000110698 12 1 -0.000214719 -0.000067470 -0.000293171 13 7 0.000269761 -0.001218463 0.000831637 14 6 -0.000352538 0.001136611 -0.000424344 15 1 0.000449336 -0.000421328 -0.000025576 16 7 0.000645088 -0.001428243 0.000682213 17 6 0.000736448 -0.000785605 0.000146844 18 6 -0.001933515 -0.002149800 -0.000009041 19 8 0.001231911 0.001480362 -0.000029220 20 7 0.000144013 0.000946348 0.000338730 21 1 0.000037272 0.000029442 -0.000364784 22 6 0.001316553 -0.002224556 -0.000374949 23 7 -0.000223935 0.001374068 -0.000137743 24 1 -0.000039075 0.000354987 -0.000086613 25 1 -0.000665114 0.000012830 0.000195178 26 7 -0.000354184 0.000027384 0.000431940 27 6 -0.000218074 0.000907480 -0.001456379 28 6 -0.000389912 -0.000478777 -0.000959767 29 1 0.000058575 -0.000025626 0.000206490 30 6 -0.000037515 -0.000910967 0.000332524 31 1 -0.000240229 0.000072002 0.000224004 32 1 -0.000052016 0.000242115 -0.000309068 33 8 0.001074502 0.001085015 0.000077359 34 78 -0.000717517 0.001657437 0.000984695 35 7 -0.001322473 -0.001213759 -0.002232017 36 7 0.000383254 0.001130502 0.000650091 37 7 -0.000140892 0.001061773 -0.001586217 38 1 -0.000077283 0.000132018 -0.000168186 39 1 0.001188498 -0.001781471 0.001263753 40 1 0.000576862 0.000897638 0.000068956 41 1 -0.000903829 -0.000221539 -0.000433555 42 1 -0.000416417 -0.000714693 0.000397820 43 1 0.001196329 -0.000464646 0.000507078 44 1 0.000267653 0.000597026 -0.000287939 45 1 -0.000112897 -0.000058571 0.000271162 46 1 0.002508389 -0.000935747 -0.001260356 47 15 -0.000585579 0.000574948 0.000498007 48 8 0.000011285 -0.000214709 0.000230310 49 8 0.000055977 0.000291072 0.000154983 50 8 0.000559236 -0.000573248 -0.000124028 51 6 -0.000220229 -0.000024874 0.000321324 52 1 -0.000052981 0.000109138 -0.000063152 53 1 -0.000056322 0.000044035 -0.000104120 54 1 0.000159041 0.000108815 -0.000256298 55 8 -0.002163915 -0.001049327 -0.002161262 56 6 0.000463926 0.000677963 0.000146147 57 1 0.000026026 -0.000111725 -0.000066233 58 1 -0.000038783 -0.000098975 0.000193731 59 1 0.000026310 0.000079748 -0.000226821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054231 RMS 0.000847800 Leave Link 716 at Mon Dec 8 19:35:03 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 0.022413098 RMS 0.002704079 Search for a local minimum. Step number 40 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27041D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 DE= -3.57D-04 DEPred=-5.50D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.0380D+00 8.7047D-01 Trust test= 6.49D-01 RLast= 2.90D-01 DXMaxT set to 1.81D+00 ITU= 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00151 0.00243 0.00424 0.00527 Eigenvalues --- 0.00619 0.00645 0.00713 0.00855 0.00931 Eigenvalues --- 0.01155 0.01271 0.01382 0.01620 0.01670 Eigenvalues --- 0.01765 0.01818 0.01923 0.02074 0.02235 Eigenvalues --- 0.02381 0.02484 0.02520 0.02664 0.02987 Eigenvalues --- 0.03125 0.03224 0.03302 0.03446 0.03536 Eigenvalues --- 0.03584 0.03625 0.03882 0.03929 0.04102 Eigenvalues --- 0.04261 0.04291 0.04790 0.05098 0.05227 Eigenvalues --- 0.05529 0.05644 0.05926 0.06120 0.06174 Eigenvalues --- 0.06592 0.06766 0.06929 0.07294 0.07513 Eigenvalues --- 0.08250 0.09082 0.09774 0.09917 0.10229 Eigenvalues --- 0.10240 0.10524 0.11643 0.11788 0.12225 Eigenvalues --- 0.12782 0.12984 0.13385 0.13981 0.14478 Eigenvalues --- 0.14908 0.15161 0.15435 0.15649 0.15742 Eigenvalues --- 0.15796 0.15912 0.15946 0.15970 0.15989 Eigenvalues --- 0.15993 0.16000 0.16001 0.16009 0.16015 Eigenvalues --- 0.16052 0.16101 0.16259 0.16493 0.16579 Eigenvalues --- 0.17284 0.17339 0.17613 0.18322 0.18981 Eigenvalues --- 0.19661 0.20031 0.20697 0.21166 0.21563 Eigenvalues --- 0.22561 0.23159 0.23513 0.23644 0.24035 Eigenvalues --- 0.24547 0.24829 0.24950 0.24982 0.25013 Eigenvalues --- 0.25256 0.25360 0.25612 0.26202 0.26998 Eigenvalues --- 0.27816 0.28734 0.29082 0.31063 0.32651 Eigenvalues --- 0.32866 0.33233 0.33834 0.34182 0.34196 Eigenvalues --- 0.34211 0.34282 0.34317 0.34373 0.34423 Eigenvalues --- 0.34440 0.34600 0.34666 0.34739 0.34882 Eigenvalues --- 0.35062 0.35334 0.35945 0.36647 0.37329 Eigenvalues --- 0.38426 0.40419 0.40854 0.41945 0.42615 Eigenvalues --- 0.42914 0.43256 0.43288 0.43387 0.43556 Eigenvalues --- 0.43589 0.43658 0.43860 0.43976 0.44291 Eigenvalues --- 0.44370 0.44774 0.47053 0.48806 0.49718 Eigenvalues --- 0.50712 0.52486 0.54162 0.54706 0.58319 Eigenvalues --- 0.61558 0.62860 0.65189 0.66060 0.66401 Eigenvalues --- 0.68871 0.75067 0.93631 1.66443 3.23549 Eigenvalues --- 22.08762 RFO step: Lambda=-7.59413205D-04 EMin= 1.20709326D-03 Quartic linear search produced a step of -0.23724. Iteration 1 RMS(Cart)= 0.07000989 RMS(Int)= 0.00076316 Iteration 2 RMS(Cart)= 0.00221942 RMS(Int)= 0.00002289 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002289 ITry= 1 IFail=0 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80371 -0.00019 0.00025 -0.00144 -0.00119 2.80251 R2 2.91690 0.00226 0.00151 -0.00241 -0.00090 2.91600 R3 3.15254 -0.00268 -0.00131 0.00141 0.00010 3.15265 R4 3.11760 0.00274 -0.00244 0.01014 0.00770 3.12530 R5 2.75739 0.00232 0.00023 -0.00074 -0.00051 2.75688 R6 2.06985 0.00023 -0.00038 0.00175 0.00136 2.07122 R7 2.06851 -0.00036 0.00037 -0.00200 -0.00162 2.06689 R8 2.88003 -0.00301 0.00038 -0.00329 -0.00290 2.87712 R9 2.07032 -0.00015 -0.00005 0.00032 0.00027 2.07060 R10 2.76886 -0.00289 -0.00064 0.00150 0.00087 2.76973 R11 2.93307 0.00057 0.00040 0.00047 0.00087 2.93394 R12 2.64319 -0.00418 0.00005 -0.00128 -0.00123 2.64195 R13 2.06617 0.00006 -0.00002 0.00030 0.00029 2.06646 R14 2.84030 -0.00239 0.00052 -0.00348 -0.00296 2.83735 R15 2.90675 -0.00087 -0.00002 0.00051 0.00049 2.90723 R16 2.55509 -0.00174 0.00007 -0.00082 -0.00074 2.55435 R17 2.59749 -0.00020 -0.00008 -0.00024 -0.00032 2.59717 R18 2.05600 0.00059 -0.00039 0.00204 0.00165 2.05765 R19 2.50682 -0.00378 0.00004 -0.00012 -0.00006 2.50676 R20 2.62207 0.00160 -0.00029 0.00195 0.00166 2.62373 R21 3.87553 0.00005 0.00079 -0.00711 -0.00632 3.86921 R22 2.68506 0.00051 -0.00013 0.00296 0.00283 2.68789 R23 2.64620 0.00275 0.00029 0.00069 0.00097 2.64717 R24 2.34300 -0.00192 -0.00004 -0.00100 -0.00105 2.34195 R25 2.66726 0.00078 0.00029 -0.00087 -0.00058 2.66668 R26 1.91744 -0.00003 -0.00006 0.00024 0.00018 1.91763 R27 2.61441 -0.00001 0.00003 -0.00094 -0.00091 2.61351 R28 2.57331 0.00197 -0.00053 0.00399 0.00347 2.57678 R29 2.48572 -0.00033 0.00020 -0.00182 -0.00162 2.48409 R30 1.91297 0.00028 -0.00044 0.00221 0.00177 1.91474 R31 1.90943 0.00052 -0.00058 0.00317 0.00259 1.91202 R32 2.54771 -0.00040 0.00007 -0.00053 -0.00047 2.54724 R33 2.06899 0.00015 -0.00007 0.00081 0.00074 2.06974 R34 2.89239 -0.00012 0.00055 -0.00188 -0.00133 2.89106 R35 2.65444 0.00144 0.00115 -0.00219 -0.00104 2.65340 R36 2.07090 0.00010 -0.00020 0.00070 0.00050 2.07140 R37 2.06240 0.00001 -0.00004 0.00026 0.00023 2.06262 R38 3.23159 -0.00045 0.00052 -0.00406 -0.00355 3.22804 R39 3.94493 -0.00181 -0.00147 -0.00602 -0.00749 3.93744 R40 3.96881 -0.00096 0.00301 -0.01461 -0.01160 3.95721 R41 3.96293 0.00019 0.00094 -0.00122 -0.00028 3.96265 R42 1.92694 0.00045 0.00013 0.00001 0.00014 1.92708 R43 1.92837 0.00026 0.00003 0.00038 0.00041 1.92878 R44 2.00710 0.00295 0.00750 -0.00000 0.00749 2.01460 R45 1.92637 0.00062 -0.00009 0.00108 0.00099 1.92737 R46 1.96203 -0.00005 0.00073 -0.00333 -0.00260 1.95943 R47 1.93194 -0.00020 -0.00032 0.00103 0.00071 1.93265 R48 1.92766 0.00010 0.00004 -0.00023 -0.00019 1.92747 R49 2.00755 0.00066 -0.00232 0.00701 0.00469 2.01224 R50 1.93044 -0.00059 0.00009 -0.00104 -0.00094 1.92949 R51 2.84098 -0.00026 0.00012 -0.00018 -0.00006 2.84091 R52 2.83903 -0.00016 0.00008 -0.00068 -0.00060 2.83843 R53 3.12373 -0.00026 0.00004 -0.00100 -0.00096 3.12278 R54 2.68417 0.00013 0.00026 -0.00096 -0.00070 2.68347 R55 2.07096 0.00005 -0.00006 0.00032 0.00026 2.07122 R56 2.07775 -0.00004 -0.00001 -0.00002 -0.00004 2.07771 R57 2.06938 0.00016 0.00001 0.00045 0.00046 2.06985 R58 2.70912 -0.00003 0.00031 -0.00091 -0.00060 2.70852 R59 2.06380 0.00001 -0.00011 0.00049 0.00038 2.06418 R60 2.07372 0.00009 -0.00019 0.00086 0.00068 2.07439 R61 2.06750 0.00020 -0.00013 0.00077 0.00064 2.06814 A1 2.11890 0.00186 -0.00204 0.01047 0.00842 2.12732 A2 1.96786 0.00116 0.00073 0.00258 0.00331 1.97117 A3 1.95430 -0.00056 0.00117 -0.00580 -0.00463 1.94967 A4 1.81020 -0.00415 0.00047 -0.00344 -0.00297 1.80723 A5 1.81873 0.00040 -0.00003 -0.00642 -0.00646 1.81227 A6 1.75200 0.00099 -0.00006 0.00069 0.00064 1.75264 A7 1.99981 0.01934 0.00169 0.00375 0.00544 2.00525 A8 1.87743 0.00676 -0.00032 0.00304 0.00271 1.88013 A9 1.90007 0.00783 0.00038 0.00632 0.00670 1.90677 A10 2.01796 -0.02241 -0.00119 -0.00531 -0.00650 2.01146 A11 1.90727 -0.00219 0.00032 -0.00502 -0.00470 1.90257 A12 1.88590 0.00405 0.00085 -0.00210 -0.00125 1.88464 A13 1.87341 0.00641 0.00004 0.00273 0.00278 1.87619 A14 1.84346 0.00493 0.00039 -0.00170 -0.00131 1.84214 A15 1.94817 -0.00698 -0.00059 0.00220 0.00161 1.94978 A16 2.08638 -0.00148 -0.00056 0.00168 0.00111 2.08749 A17 1.85764 0.00032 -0.00041 -0.00134 -0.00175 1.85589 A18 1.87853 -0.00092 0.00099 -0.00224 -0.00124 1.87729 A19 1.83751 0.00434 0.00022 0.00087 0.00109 1.83860 A20 1.94485 -0.00307 0.00012 -0.00170 -0.00160 1.94325 A21 1.95932 0.00165 -0.00049 -0.00022 -0.00072 1.95860 A22 1.83467 -0.00667 -0.00097 0.00281 0.00185 1.83652 A23 1.87872 0.00220 -0.00086 0.00508 0.00421 1.88292 A24 1.85290 0.00577 0.00088 -0.00360 -0.00271 1.85019 A25 1.99067 -0.00096 0.00024 0.00014 0.00037 1.99104 A26 1.94202 -0.00260 0.00116 -0.00427 -0.00311 1.93892 A27 2.05951 -0.01287 -0.00048 0.00225 0.00166 2.06118 A28 2.32881 0.01170 0.00102 -0.00802 -0.00708 2.32172 A29 1.87081 0.00105 -0.00044 0.00125 0.00080 1.87161 A30 2.12688 -0.00085 -0.00058 0.00222 0.00156 2.12844 A31 1.95855 0.00181 0.00034 -0.00048 -0.00010 1.95846 A32 2.19197 -0.00100 0.00072 -0.00413 -0.00347 2.18850 A33 1.84825 -0.00074 -0.00014 0.00043 0.00025 1.84850 A34 1.99110 -0.00224 -0.00008 0.00488 0.00468 1.99578 A35 2.43768 0.00301 0.00076 -0.00841 -0.00770 2.42999 A36 2.28541 0.00039 -0.00080 0.00574 0.00493 2.29033 A37 1.89257 0.00013 -0.00004 -0.00087 -0.00089 1.89169 A38 2.09321 -0.00071 0.00041 -0.00424 -0.00382 2.08938 A39 2.25043 0.00008 0.00016 0.00112 0.00124 2.25167 A40 1.92834 -0.00037 -0.00022 0.00134 0.00112 1.92946 A41 2.10379 0.00027 0.00012 -0.00298 -0.00289 2.10090 A42 1.99860 -0.00019 0.00031 -0.00222 -0.00194 1.99667 A43 2.18542 0.00047 -0.00010 0.00135 0.00124 2.18666 A44 2.09906 -0.00029 -0.00020 0.00069 0.00045 2.09951 A45 2.04356 -0.00039 -0.00033 0.00107 0.00073 2.04429 A46 2.15275 0.00051 0.00032 -0.00137 -0.00105 2.15170 A47 2.08649 -0.00013 -0.00002 0.00036 0.00034 2.08683 A48 1.98881 0.00034 0.00027 0.00189 0.00218 1.99099 A49 2.08880 0.00008 0.00094 -0.00193 -0.00098 2.08782 A50 2.01059 -0.00013 0.00203 -0.00755 -0.00551 2.00508 A51 1.98698 -0.00047 -0.00018 0.00069 0.00052 1.98750 A52 1.85425 -0.00222 0.00020 -0.00024 -0.00001 1.85424 A53 2.21837 0.00167 0.00000 -0.00215 -0.00217 2.21620 A54 2.21003 0.00056 -0.00018 0.00239 0.00221 2.21224 A55 1.94122 0.00181 0.00049 -0.00136 -0.00087 1.94035 A56 1.80438 -0.00454 -0.00090 0.00275 0.00184 1.80622 A57 1.92742 0.00138 0.00219 -0.00225 -0.00006 1.92736 A58 1.97794 -0.00144 -0.00050 -0.00142 -0.00191 1.97604 A59 1.94173 -0.00119 -0.00040 -0.00072 -0.00111 1.94062 A60 1.86541 0.00394 -0.00089 0.00330 0.00241 1.86782 A61 1.79747 0.00086 -0.00028 0.00116 0.00087 1.79834 A62 1.92256 -0.00084 -0.00029 0.00141 0.00112 1.92368 A63 1.97286 0.00011 0.00084 -0.00522 -0.00438 1.96848 A64 1.92435 -0.00227 -0.00113 0.00591 0.00477 1.92912 A65 1.94393 0.00184 0.00063 -0.00304 -0.00241 1.94152 A66 1.90108 0.00021 0.00015 0.00011 0.00026 1.90134 A67 1.98818 0.00051 0.00099 -0.00108 -0.00009 1.98809 A68 1.54796 0.00258 0.00017 0.00046 0.00062 1.54858 A69 1.56175 -0.00118 -0.00147 0.00703 0.00555 1.56730 A70 1.50032 -0.00284 -0.00079 -0.00136 -0.00214 1.49818 A71 1.68857 0.00096 0.00179 -0.00911 -0.00734 1.68123 A72 1.97243 -0.00033 0.00005 -0.00287 -0.00283 1.96960 A73 1.97173 0.00008 0.00064 -0.00004 0.00060 1.97234 A74 1.80068 0.00012 -0.00318 0.00156 -0.00163 1.79905 A75 1.87009 -0.00007 -0.00080 0.00362 0.00281 1.87290 A76 1.93546 0.00008 0.00154 -0.00864 -0.00713 1.92833 A77 1.91366 0.00014 0.00188 0.00619 0.00808 1.92174 A78 1.98121 0.00138 -0.00056 0.01098 0.01041 1.99162 A79 1.84544 0.00005 -0.00105 0.00448 0.00342 1.84885 A80 1.97280 -0.00173 0.00083 -0.01284 -0.01198 1.96083 A81 1.88720 -0.00087 0.00111 -0.00517 -0.00413 1.88307 A82 1.88251 0.00041 0.00029 -0.00230 -0.00198 1.88053 A83 1.89105 0.00074 -0.00064 0.00509 0.00449 1.89554 A84 2.00988 0.00020 -0.00387 0.01892 0.01505 2.02493 A85 1.70513 0.00256 0.00433 -0.00400 0.00029 1.70542 A86 2.05622 -0.00122 0.00117 -0.01376 -0.01257 2.04365 A87 1.88792 -0.00061 -0.00015 0.00015 -0.00008 1.88784 A88 1.87083 0.00056 0.00022 -0.00037 -0.00011 1.87071 A89 1.92200 -0.00153 -0.00151 -0.00107 -0.00260 1.91941 A90 1.88460 -0.00029 0.00062 -0.00275 -0.00213 1.88248 A91 1.84525 -0.00002 0.00054 -0.00060 -0.00007 1.84518 A92 1.64090 0.00075 -0.00087 0.00468 0.00381 1.64471 A93 2.13698 0.00009 -0.00053 0.00111 0.00059 2.13757 A94 1.92136 0.00009 0.00001 0.00011 0.00012 1.92148 A95 1.96374 -0.00045 0.00022 -0.00180 -0.00157 1.96217 A96 2.04167 0.00025 -0.00108 0.00419 0.00312 2.04478 A97 1.86943 0.00006 0.00020 -0.00008 0.00012 1.86955 A98 1.94587 0.00003 -0.00018 0.00047 0.00028 1.94615 A99 1.93905 0.00032 -0.00004 0.00126 0.00122 1.94027 A100 1.89237 -0.00000 0.00018 -0.00035 -0.00016 1.89220 A101 1.91892 -0.00015 -0.00030 0.00019 -0.00011 1.91882 A102 1.89759 -0.00026 0.00014 -0.00149 -0.00135 1.89624 A103 2.09110 -0.00111 0.00070 -0.00524 -0.00454 2.08656 A104 1.93579 0.00016 -0.00037 0.00229 0.00192 1.93771 A105 1.92126 -0.00037 -0.00004 -0.00110 -0.00115 1.92011 A106 1.87817 0.00025 -0.00051 0.00242 0.00190 1.88008 A107 1.90124 -0.00006 0.00047 -0.00216 -0.00170 1.89955 A108 1.92314 -0.00007 0.00024 -0.00117 -0.00093 1.92221 A109 1.90402 0.00009 0.00021 -0.00026 -0.00005 1.90397 A110 3.25033 -0.00022 0.00032 -0.00208 -0.00179 3.24853 A111 3.18889 -0.00188 0.00100 -0.01047 -0.00948 3.17942 A112 2.85547 -0.00006 0.00193 -0.00374 -0.00183 2.85363 A113 3.09405 0.00140 0.00083 0.00970 0.01052 3.10457 D1 0.85356 0.00048 0.01893 -0.03218 -0.01326 0.84030 D2 -3.10564 0.00043 0.01718 -0.01939 -0.00221 -3.10785 D3 -1.22855 0.00004 0.01725 -0.02693 -0.00968 -1.23822 D4 0.05657 -0.00006 0.00565 -0.02694 -0.02128 0.03529 D5 -2.26437 -0.00239 0.00748 -0.03128 -0.02381 -2.28818 D6 2.14851 0.00161 0.00700 -0.02610 -0.01911 2.12940 D7 0.93768 0.00142 0.00491 -0.03659 -0.03167 0.90601 D8 -1.12714 -0.00401 0.00451 -0.03576 -0.03126 -1.15839 D9 3.04640 -0.00298 0.00499 -0.04050 -0.03551 3.01089 D10 -3.05344 0.00202 0.00425 -0.02809 -0.02384 -3.07728 D11 -1.04164 0.00175 0.00369 -0.02955 -0.02586 -1.06750 D12 1.11212 0.00013 0.00298 -0.02481 -0.02183 1.09028 D13 -0.94930 -0.00104 0.00369 -0.02925 -0.02556 -0.97486 D14 1.06250 -0.00131 0.00313 -0.03071 -0.02758 1.03492 D15 -3.06693 -0.00293 0.00242 -0.02597 -0.02355 -3.09048 D16 1.10576 0.00193 0.00453 -0.03480 -0.03027 1.07549 D17 3.11756 0.00166 0.00396 -0.03626 -0.03229 3.08527 D18 -1.01187 0.00004 0.00325 -0.03152 -0.02826 -1.04013 D19 2.14793 -0.00573 0.00146 -0.00323 -0.00177 2.14616 D20 -2.13219 -0.00322 0.00139 -0.00490 -0.00351 -2.13570 D21 -0.14115 -0.00219 0.00243 -0.00762 -0.00519 -0.14634 D22 0.34110 0.00449 0.00023 -0.00898 -0.00874 0.33236 D23 -1.78719 0.00802 0.00112 -0.00825 -0.00713 -1.79432 D24 2.50586 0.00524 0.00166 -0.01249 -0.01083 2.49503 D25 -1.75898 -0.00033 -0.00073 -0.00597 -0.00670 -1.76568 D26 2.39592 0.00320 0.00015 -0.00524 -0.00509 2.39083 D27 0.40578 0.00042 0.00070 -0.00948 -0.00879 0.39699 D28 2.54778 -0.00231 -0.00080 -0.00388 -0.00468 2.54310 D29 0.41950 0.00122 0.00008 -0.00315 -0.00307 0.41643 D30 -1.57064 -0.00156 0.00063 -0.00740 -0.00677 -1.57741 D31 2.00477 0.00297 -0.00476 0.01945 0.01469 2.01945 D32 -2.27178 0.00676 -0.00451 0.01671 0.01219 -2.25960 D33 -0.20006 0.00142 -0.00408 0.01566 0.01158 -0.18848 D34 0.89791 -0.00372 -0.00499 0.03262 0.02763 0.92554 D35 -1.97566 -0.00250 -0.00547 0.05688 0.05141 -1.92425 D36 2.97719 -0.00234 -0.00561 0.03203 0.02642 3.00362 D37 0.10363 -0.00112 -0.00609 0.05629 0.05020 0.15383 D38 -1.13079 -0.00126 -0.00398 0.02712 0.02315 -1.10763 D39 2.27884 -0.00004 -0.00447 0.05139 0.04692 2.32576 D40 0.45901 0.00029 0.00402 -0.01701 -0.01300 0.44602 D41 -1.59333 0.00283 0.00560 -0.02510 -0.01950 -1.61283 D42 2.55872 0.00310 0.00503 -0.02262 -0.01759 2.54113 D43 -1.72722 -0.00288 0.00516 -0.02073 -0.01558 -1.74280 D44 2.50363 -0.00033 0.00674 -0.02883 -0.02208 2.48154 D45 0.37249 -0.00007 0.00618 -0.02635 -0.02018 0.35232 D46 2.46050 -0.00781 0.00297 -0.01298 -0.01002 2.45049 D47 0.40816 -0.00526 0.00455 -0.02107 -0.01652 0.39164 D48 -1.72297 -0.00499 0.00398 -0.01859 -0.01461 -1.73758 D49 0.07321 -0.00128 0.00075 0.00444 0.00520 0.07841 D50 -2.95913 -0.00087 -0.00434 0.02720 0.02293 -2.93620 D51 3.01210 0.00001 0.00133 -0.01536 -0.01411 2.99799 D52 -0.02024 0.00042 -0.00375 0.00740 0.00362 -0.01662 D53 2.90045 -0.00235 0.00499 -0.02981 -0.02478 2.87567 D54 -0.20782 -0.00256 0.00404 -0.02956 -0.02549 -0.23331 D55 0.00613 0.00058 0.00458 -0.00771 -0.00311 0.00302 D56 -3.10214 0.00037 0.00363 -0.00746 -0.00383 -3.10597 D57 0.02544 -0.00129 0.00125 -0.00380 -0.00252 0.02292 D58 3.07197 -0.00086 0.00588 -0.02826 -0.02250 3.04947 D59 -3.00202 -0.00089 -0.00398 0.01949 0.01555 -2.98647 D60 0.04450 -0.00045 0.00066 -0.00497 -0.00443 0.04008 D61 2.95064 0.00025 -0.00109 0.00256 0.00147 2.95211 D62 -0.02068 0.00164 0.00172 -0.00124 0.00046 -0.02022 D63 -0.05665 0.00025 -0.00756 0.03559 0.02800 -0.02865 D64 -3.02797 0.00164 -0.00474 0.03178 0.02699 -3.00098 D65 0.91924 -0.00272 -0.00348 -0.00035 -0.00384 0.91540 D66 -2.28119 -0.00084 -0.00289 0.01176 0.00885 -2.27234 D67 -2.36388 -0.00261 0.00334 -0.03547 -0.03217 -2.39605 D68 0.71887 -0.00073 0.00393 -0.02335 -0.01948 0.69939 D69 -1.92542 -0.00063 0.00535 -0.00862 -0.00330 -1.92872 D70 -0.00575 0.00005 0.00710 -0.00790 -0.00081 -0.00656 D71 1.98538 -0.00022 0.00973 -0.01763 -0.00790 1.97748 D72 0.94993 -0.00143 0.01423 -0.05007 -0.03582 0.91411 D73 2.86959 -0.00074 0.01597 -0.04936 -0.03332 2.83627 D74 -1.42246 -0.00102 0.01861 -0.05908 -0.04042 -1.46288 D75 -0.00006 0.00096 0.00571 -0.01890 -0.01322 -0.01328 D76 -3.10308 0.00144 0.00345 -0.00283 0.00060 -3.10249 D77 2.95496 -0.00048 0.00257 -0.01432 -0.01175 2.94321 D78 -0.14807 -0.00000 0.00031 0.00175 0.00206 -0.14601 D79 0.00894 -0.00139 -0.00393 0.00559 0.00166 0.01061 D80 3.11743 -0.00115 -0.00298 0.00523 0.00226 3.11969 D81 -2.98441 -0.00029 -0.00134 0.00117 -0.00018 -2.98459 D82 0.12407 -0.00006 -0.00039 0.00082 0.00043 0.12450 D83 -3.05888 -0.00018 0.00148 -0.01715 -0.01566 -3.07454 D84 0.09808 0.00022 0.00043 -0.00325 -0.00283 0.09525 D85 0.11754 0.00025 -0.00057 -0.00273 -0.00331 0.11423 D86 -3.00869 0.00065 -0.00162 0.01117 0.00952 -2.99917 D87 -3.11355 -0.00005 0.00010 0.00073 0.00083 -3.11271 D88 -0.00193 -0.00013 -0.00126 0.00299 0.00172 -0.00020 D89 0.04423 0.00037 -0.00101 0.01540 0.01439 0.05862 D90 -3.12734 0.00029 -0.00237 0.01765 0.01528 -3.11206 D91 -2.99835 -0.00003 -0.00409 0.02005 0.01596 -2.98238 D92 -0.51777 0.00037 0.00156 0.00606 0.00761 -0.51016 D93 0.17203 0.00004 -0.00279 0.01791 0.01513 0.18716 D94 2.65261 0.00044 0.00286 0.00392 0.00678 2.65938 D95 -0.04307 -0.00002 0.00111 -0.00027 0.00085 -0.04222 D96 3.06785 -0.00011 -0.00029 0.00205 0.00176 3.06961 D97 3.08364 0.00030 0.00084 -0.00216 -0.00132 3.08232 D98 -0.01810 0.00009 -0.00031 -0.00179 -0.00211 -0.02020 D99 -0.52218 0.00066 -0.00234 0.01244 0.01008 -0.51210 D100 1.52890 -0.00088 -0.00334 0.01737 0.01403 1.54293 D101 -2.64165 -0.00093 -0.00350 0.01949 0.01598 -2.62566 D102 -2.62566 0.00214 -0.00210 0.01307 0.01097 -2.61469 D103 -0.57457 0.00060 -0.00309 0.01800 0.01491 -0.55967 D104 1.53806 0.00055 -0.00326 0.02012 0.01686 1.55493 D105 1.51226 0.00178 -0.00066 0.01254 0.01188 1.52414 D106 -2.71984 0.00024 -0.00165 0.01747 0.01582 -2.70402 D107 -0.60720 0.00019 -0.00182 0.01960 0.01778 -0.58942 D108 -1.15695 -0.00202 -0.00559 -0.00963 -0.01522 -1.17217 D109 1.00752 0.00045 -0.00366 -0.01351 -0.01717 0.99035 D110 -3.10802 0.00057 -0.00512 -0.01349 -0.01861 -3.12663 D111 1.74164 -0.00041 -0.00263 -0.00579 -0.00841 1.73322 D112 -0.57319 -0.00031 -0.00277 -0.00489 -0.00766 -0.58085 D113 -2.57583 -0.00009 -0.00282 -0.00446 -0.00728 -2.58312 D114 0.22314 -0.00015 -0.00089 0.00421 0.00334 0.22649 D115 2.35015 -0.00043 -0.00142 0.00679 0.00538 2.35552 D116 -1.86817 -0.00015 -0.00079 0.01510 0.01433 -1.85384 D117 3.07373 -0.00005 0.00112 0.00146 0.00257 3.07630 D118 -1.08245 -0.00032 0.00059 0.00403 0.00460 -1.07785 D119 0.98242 -0.00005 0.00122 0.01234 0.01356 0.99597 D120 -2.61928 -0.00057 -0.00024 -0.00734 -0.00761 -2.62689 D121 -0.57006 -0.00036 0.00037 -0.00170 -0.00129 -0.57135 D122 1.48772 0.00007 -0.00105 0.00272 0.00166 1.48937 D123 -0.51602 -0.00006 -0.00076 0.00022 -0.00056 -0.51658 D124 1.53320 0.00015 -0.00015 0.00586 0.00576 1.53896 D125 -2.69221 0.00058 -0.00156 0.01028 0.00870 -2.68351 D126 1.56391 -0.00037 0.00017 0.00534 0.00546 1.56938 D127 -2.67005 -0.00016 0.00078 0.01098 0.01178 -2.65827 D128 -0.61227 0.00027 -0.00064 0.01540 0.01473 -0.59755 D129 -2.86669 0.00020 0.00082 -0.00668 -0.00587 -2.87256 D130 -0.80077 -0.00006 0.00120 -0.00402 -0.00285 -0.80362 D131 1.26521 -0.00008 0.00020 -0.00203 -0.00181 1.26339 D132 0.56103 0.00026 -0.00112 -0.00294 -0.00404 0.55699 D133 2.62695 0.00000 -0.00074 -0.00028 -0.00102 2.62593 D134 -1.59026 -0.00001 -0.00173 0.00171 0.00002 -1.59024 D135 -2.94169 0.00133 0.01001 -0.01325 -0.00329 -2.94498 D136 -0.94721 0.00217 0.01089 -0.00858 0.00230 -0.94491 D137 1.10586 0.00151 0.01250 -0.01843 -0.00594 1.09993 D138 0.24745 -0.00007 0.00918 -0.02295 -0.01381 0.23364 D139 2.24193 0.00077 0.01006 -0.01828 -0.00822 2.23371 D140 -1.98818 0.00011 0.01167 -0.02813 -0.01646 -2.00464 D141 -2.53092 0.00018 -0.01168 0.03315 0.02146 -2.50946 D142 -0.59704 0.00020 -0.01137 0.03214 0.02078 -0.57626 D143 1.85235 -0.00004 -0.01192 0.03204 0.02012 1.87247 D144 2.95690 -0.00009 0.00483 -0.02582 -0.02098 2.93591 D145 -1.25871 -0.00004 0.00507 -0.02602 -0.02095 -1.27966 D146 0.86093 -0.00013 0.00509 -0.02673 -0.02164 0.83929 D147 -0.39631 0.00016 -0.00418 0.01945 0.01526 -0.38105 D148 1.70910 -0.00005 -0.00387 0.01750 0.01363 1.72273 D149 -2.50101 -0.00001 -0.00394 0.01799 0.01405 -2.48696 Item Value Threshold Converged? Maximum Force 0.022413 0.000450 NO RMS Force 0.002704 0.000300 NO Maximum Displacement 0.455954 0.001800 NO RMS Displacement 0.070584 0.001200 NO Predicted change in Energy=-4.289249D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:35:03 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.137387 14.154568 -0.038959 2 8 0 21.531349 13.769775 -0.367855 3 8 0 19.350451 13.472206 1.099554 4 8 0 19.972886 15.781286 0.292671 5 6 0 20.600475 16.672240 -0.677206 6 1 0 20.245413 16.384300 -1.673363 7 1 0 21.685866 16.544040 -0.635045 8 6 0 20.306616 18.153504 -0.483466 9 1 0 20.792509 18.661676 -1.323856 10 8 0 18.874308 18.441924 -0.599731 11 6 0 18.385471 19.064312 0.552766 12 1 0 18.033614 20.080851 0.356192 13 7 0 17.170078 18.273587 0.942573 14 6 0 17.299389 16.935478 1.083455 15 1 0 18.263315 16.437095 0.993563 16 7 0 16.125350 16.325723 1.180823 17 6 0 15.167304 17.324292 1.068076 18 6 0 13.756994 17.255214 0.896638 19 8 0 13.031872 16.255627 0.792189 20 7 0 13.207861 18.550113 0.782541 21 1 0 12.195304 18.571989 0.719324 22 6 0 13.936150 19.724271 0.722050 23 7 0 13.232004 20.889560 0.647176 24 1 0 13.802203 21.705687 0.458880 25 1 0 12.320954 20.895995 0.207085 26 7 0 15.249424 19.761632 0.765554 27 6 0 15.824562 18.553239 0.926649 28 6 0 20.763882 18.862056 0.820125 29 1 0 21.547084 18.289112 1.327982 30 6 0 19.474532 18.975496 1.635752 31 1 0 19.327152 18.078694 2.248564 32 1 0 19.494737 19.850660 2.287701 33 8 0 21.191175 20.170509 0.542779 34 78 0 16.236801 14.281751 1.225678 35 7 0 17.613503 14.437327 2.781920 36 7 0 14.779201 14.176694 -0.274145 37 7 0 16.925433 12.312122 1.017074 38 1 0 16.622943 11.818960 0.177052 39 1 0 17.962278 12.533066 0.917083 40 1 0 16.777700 11.681779 1.806615 41 1 0 14.358659 13.253856 -0.382531 42 1 0 14.031123 14.836373 0.009285 43 1 0 15.139259 14.464362 -1.187136 44 1 0 17.654119 15.374238 3.182506 45 1 0 17.426103 13.787918 3.546712 46 1 0 18.538211 14.192344 2.311364 47 15 0 22.620137 20.249107 -0.389884 48 8 0 22.225147 20.502891 -1.818040 49 8 0 23.440165 19.059592 0.020861 50 8 0 23.146473 21.649963 0.311067 51 6 0 23.822814 22.578266 -0.523980 52 1 0 23.906462 23.515855 0.037481 53 1 0 24.835799 22.231715 -0.774211 54 1 0 23.270930 22.748188 -1.454714 55 8 0 19.138562 14.014030 -1.349596 56 6 0 19.663831 13.522201 -2.589158 57 1 0 20.747691 13.650324 -2.633801 58 1 0 19.428126 12.455866 -2.700361 59 1 0 19.184754 14.081014 -3.399066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1228315 0.0609584 0.0441709 Leave Link 202 at Mon Dec 8 19:35:03 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4687.6323643207 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:35:03 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= 19306 NPrTT= 120500 LenC2= 15214 LenP2D= 50349. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.41D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 565 566 566 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:35:04 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:35:04 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.032147 -0.019495 0.026189 Rot= 1.000000 0.000184 -0.000037 -0.000209 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31089687229 Leave Link 401 at Mon Dec 8 19:35:05 2025, MaxMem= 4026531840 cpu: 35.6 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46126907312 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46126907312 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-03 BMatP= 7.41D-03 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= 1.871 Goal= None Shift= 0.000 GapD= 1.871 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.62D-04 MaxDP=1.68D-02 OVMax= 1.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.62D-04 CP: 1.00D+00 E= -2465.47290185199 Delta-E= -0.011632778876 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47290185199 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 7.41D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.422D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.420D-01 0.104D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=3.73D-03 DE=-1.16D-02 OVMax= 4.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.16D-05 CP: 1.00D+00 1.06D+00 E= -2465.47280206924 Delta-E= 0.000099782752 Rises=F Damp=F DIIS: error= 5.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47290185199 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.419D-01 0.664D+00 0.378D+00 Coeff-En: 0.000D+00 0.622D+00 0.378D+00 Coeff: -0.125D-01 0.634D+00 0.378D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=2.94D-03 DE= 9.98D-05 OVMax= 3.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.07D+00 4.09D-01 E= -2465.47308040038 Delta-E= -0.000278331142 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47308040038 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-06 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.127D-01 0.163D+00 0.179D+00 0.671D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-01 0.162D+00 0.178D+00 0.672D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=4.95D-04 DE=-2.78D-04 OVMax= 6.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 1.08D+00 4.69D-01 7.49D-01 E= -2465.47308706858 Delta-E= -0.000006668197 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47308706858 IErMin= 5 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 9.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.308D-01 0.698D-01 0.408D+00 0.495D+00 Coeff: -0.343D-02 0.308D-01 0.698D-01 0.408D+00 0.495D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.96D-04 DE=-6.67D-06 OVMax= 2.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.08D+00 4.73D-01 8.27D-01 6.36D-01 E= -2465.47308865017 Delta-E= -0.000001581585 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47308865017 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03-0.434D-02 0.162D-01 0.143D+00 0.278D+00 0.568D+00 Coeff: -0.334D-03-0.434D-02 0.162D-01 0.143D+00 0.278D+00 0.568D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=7.71D-05 DE=-1.58D-06 OVMax= 1.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.91D-07 CP: 1.00D+00 1.08D+00 4.77D-01 8.42D-01 6.69D-01 CP: 6.01D-01 E= -2465.47308877397 Delta-E= -0.000000123810 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47308877397 IErMin= 7 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.703D-02 0.197D-02 0.435D-01 0.122D+00 0.365D+00 Coeff-Com: 0.474D+00 Coeff: 0.209D-03-0.703D-02 0.197D-02 0.435D-01 0.122D+00 0.365D+00 Coeff: 0.474D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=3.65D-05 DE=-1.24D-07 OVMax= 5.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.08D+00 4.77D-01 8.44D-01 6.75D-01 CP: 6.82D-01 6.02D-01 E= -2465.47308880287 Delta-E= -0.000000028895 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47308880287 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.343D-02-0.390D-03 0.105D-01 0.408D-01 0.144D+00 Coeff-Com: 0.254D+00 0.555D+00 Coeff: 0.141D-03-0.343D-02-0.390D-03 0.105D-01 0.408D-01 0.144D+00 Coeff: 0.254D+00 0.555D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.72D-06 DE=-2.89D-08 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.12D-08 CP: 1.00D+00 1.08D+00 4.77D-01 8.44D-01 6.82D-01 CP: 6.90D-01 6.61D-01 7.46D-01 E= -2465.47308880434 Delta-E= -0.000000001466 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47308880434 IErMin= 9 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-04-0.106D-02-0.541D-03-0.177D-03 0.661D-02 0.335D-01 Coeff-Com: 0.851D-01 0.339D+00 0.538D+00 Coeff: 0.568D-04-0.106D-02-0.541D-03-0.177D-03 0.661D-02 0.335D-01 Coeff: 0.851D-01 0.339D+00 0.538D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=2.60D-06 DE=-1.47D-09 OVMax= 6.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.08D+00 4.77D-01 8.44D-01 6.83D-01 CP: 6.96D-01 6.68D-01 8.34D-01 7.77D-01 E= -2465.47308880454 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47308880454 IErMin=10 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-05 0.973D-04-0.248D-03-0.238D-02-0.483D-02-0.105D-01 Coeff-Com: -0.237D-02 0.890D-01 0.329D+00 0.603D+00 Coeff: 0.473D-05 0.973D-04-0.248D-03-0.238D-02-0.483D-02-0.105D-01 Coeff: -0.237D-02 0.890D-01 0.329D+00 0.603D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.38D-06 DE=-2.05D-10 OVMax= 1.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.08D+00 4.77D-01 8.44D-01 6.83D-01 CP: 6.97D-01 6.81D-01 8.60D-01 8.83D-01 7.15D-01 E= -2465.47308880462 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47308880462 IErMin=11 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 5.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-05 0.166D-03-0.719D-04-0.122D-02-0.323D-02-0.899D-02 Coeff-Com: -0.105D-01 0.111D-01 0.116D+00 0.328D+00 0.569D+00 Coeff: -0.332D-05 0.166D-03-0.719D-04-0.122D-02-0.323D-02-0.899D-02 Coeff: -0.105D-01 0.111D-01 0.116D+00 0.328D+00 0.569D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=5.07D-07 DE=-7.73D-11 OVMax= 5.75D-07 SCF Done: E(RB3LYP) = -2465.47308880 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0386 KE= 2.373847828556D+03 PE=-1.514407465508D+04 EE= 5.617121373403D+03 Leave Link 502 at Mon Dec 8 19:35:36 2025, MaxMem= 4026531840 cpu: 731.5 elap: 30.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:35:36 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= 19306 NPrTT= 120500 LenC2= 15214 LenP2D= 50349. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:35:36 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:35:36 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:35:45 2025, MaxMem= 4026531840 cpu: 217.3 elap: 9.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.25796384D+01-4.24085543D+00 1.89364852D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000386821 0.003419706 0.000951865 2 8 0.000035888 -0.000331170 0.000100995 3 8 0.002219784 0.000651053 0.001979003 4 8 0.000375969 -0.001509787 -0.000291844 5 6 0.000025910 -0.000112903 -0.001041058 6 1 0.000262317 0.000184103 -0.000032636 7 1 0.000197019 0.000206618 0.000108045 8 6 -0.000542550 -0.000302211 0.001045801 9 1 -0.000361061 -0.000090635 -0.000233968 10 8 0.000749416 0.000767069 0.000306634 11 6 0.000036422 0.000056591 0.000357369 12 1 0.000047484 -0.000109209 -0.000399638 13 7 0.000026948 -0.000875617 0.001314488 14 6 -0.000276705 0.000104127 -0.001066069 15 1 -0.000371024 0.000298849 0.000151583 16 7 -0.000870648 -0.000267287 0.000601022 17 6 0.000690025 0.000173534 0.000718242 18 6 -0.000826391 -0.002390061 -0.001359117 19 8 0.000961113 0.000866927 0.000651897 20 7 -0.000179860 0.001281341 0.000538591 21 1 0.000117655 0.000034932 -0.000155943 22 6 0.000394584 -0.000937478 -0.000587037 23 7 -0.000544897 0.001089200 -0.000957419 24 1 -0.000084186 -0.000526314 0.000333269 25 1 0.000317575 -0.000280338 0.000720522 26 7 0.000127233 0.000286012 0.000381066 27 6 -0.000242528 0.000140685 -0.001500319 28 6 0.000333772 -0.001466127 -0.000705159 29 1 -0.000008344 0.000137625 0.000011447 30 6 -0.000494119 -0.000297580 -0.000040073 31 1 0.000129486 0.000423595 0.000046090 32 1 0.000059714 0.000002450 -0.000137941 33 8 0.000554088 0.001398418 0.000726204 34 78 0.000304658 -0.000827838 0.000087926 35 7 0.001115865 0.000154252 -0.001699646 36 7 -0.000359243 0.000718203 -0.000625718 37 7 -0.000975172 -0.000137807 -0.000302853 38 1 -0.000705532 0.000575755 -0.000298812 39 1 0.000155909 -0.000892760 0.000620409 40 1 0.000182166 0.000140506 0.000088707 41 1 -0.000180763 -0.000218326 -0.000037101 42 1 -0.000865709 0.000156403 0.000184122 43 1 0.000657812 -0.000272366 0.000661148 44 1 -0.000243347 0.000436354 0.000470800 45 1 0.000431156 0.000230902 0.000210046 46 1 -0.001107138 -0.001378786 -0.000042416 47 15 -0.000163872 0.000399481 -0.000239471 48 8 0.000049038 -0.000120604 -0.000087226 49 8 0.000272350 0.000016287 0.000164309 50 8 0.000294178 -0.000571346 0.000073391 51 6 -0.000202882 0.000280143 0.000018405 52 1 -0.000032482 0.000064938 -0.000101967 53 1 -0.000019855 -0.000064964 -0.000006423 54 1 0.000112621 0.000034409 -0.000007544 55 8 -0.001484163 -0.001050377 -0.001195797 56 6 0.000464871 0.000304895 -0.000522870 57 1 -0.000188603 -0.000065867 0.000054312 58 1 0.000001427 0.000037330 0.000077550 59 1 0.000013441 0.000025066 -0.000079194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419706 RMS 0.000682802 Leave Link 716 at Mon Dec 8 19:35:46 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009596216 RMS 0.001663728 Search for a local minimum. Step number 41 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16637D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 41 DE= -4.02D-04 DEPred=-4.29D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 3.0380D+00 6.4465D-01 Trust test= 9.37D-01 RLast= 2.15D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00133 0.00327 0.00425 0.00511 Eigenvalues --- 0.00619 0.00630 0.00713 0.00900 0.00917 Eigenvalues --- 0.01159 0.01204 0.01382 0.01590 0.01623 Eigenvalues --- 0.01778 0.01823 0.01906 0.02089 0.02240 Eigenvalues --- 0.02366 0.02397 0.02527 0.02619 0.02996 Eigenvalues --- 0.03115 0.03263 0.03346 0.03426 0.03560 Eigenvalues --- 0.03576 0.03717 0.03899 0.03941 0.04099 Eigenvalues --- 0.04271 0.04414 0.04805 0.05060 0.05238 Eigenvalues --- 0.05515 0.05625 0.05905 0.06086 0.06194 Eigenvalues --- 0.06487 0.06789 0.06825 0.07205 0.07456 Eigenvalues --- 0.08228 0.09093 0.09763 0.09885 0.10145 Eigenvalues --- 0.10228 0.10234 0.10598 0.11826 0.11960 Eigenvalues --- 0.12788 0.13069 0.13303 0.13974 0.14355 Eigenvalues --- 0.14898 0.15159 0.15433 0.15530 0.15744 Eigenvalues --- 0.15798 0.15897 0.15919 0.15963 0.15981 Eigenvalues --- 0.15991 0.15999 0.16002 0.16008 0.16022 Eigenvalues --- 0.16049 0.16060 0.16206 0.16316 0.16604 Eigenvalues --- 0.17300 0.17536 0.17643 0.18758 0.19010 Eigenvalues --- 0.19675 0.19782 0.20591 0.20900 0.21570 Eigenvalues --- 0.22506 0.23292 0.23532 0.23644 0.24393 Eigenvalues --- 0.24663 0.24804 0.24922 0.24972 0.25003 Eigenvalues --- 0.25246 0.25556 0.26054 0.26436 0.27193 Eigenvalues --- 0.27734 0.28758 0.29354 0.30942 0.32405 Eigenvalues --- 0.33182 0.33343 0.33832 0.34182 0.34199 Eigenvalues --- 0.34230 0.34292 0.34318 0.34390 0.34424 Eigenvalues --- 0.34461 0.34599 0.34674 0.34754 0.34891 Eigenvalues --- 0.35066 0.35332 0.36154 0.36739 0.37381 Eigenvalues --- 0.38426 0.40301 0.40985 0.41403 0.42740 Eigenvalues --- 0.43097 0.43244 0.43258 0.43435 0.43513 Eigenvalues --- 0.43620 0.43681 0.43886 0.44027 0.44294 Eigenvalues --- 0.44448 0.44892 0.47190 0.48893 0.49713 Eigenvalues --- 0.50550 0.52387 0.54178 0.54431 0.58224 Eigenvalues --- 0.61257 0.62844 0.65203 0.66069 0.66418 Eigenvalues --- 0.68788 0.74483 0.92773 1.64609 4.09010 Eigenvalues --- 22.37235 RFO step: Lambda=-1.01607689D-03 EMin= 1.20861646D-03 Quartic linear search produced a step of -0.06766. Iteration 1 RMS(Cart)= 0.04904614 RMS(Int)= 0.00067177 Iteration 2 RMS(Cart)= 0.00112233 RMS(Int)= 0.00007239 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00007238 ITry= 1 IFail=0 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80251 0.00010 0.00008 -0.00131 -0.00123 2.80129 R2 2.91600 0.00004 0.00006 -0.00257 -0.00251 2.91349 R3 3.15265 -0.00312 -0.00001 -0.00240 -0.00241 3.15024 R4 3.12530 0.00210 -0.00052 0.01857 0.01805 3.14334 R5 2.75688 -0.00065 0.00003 -0.00359 -0.00356 2.75332 R6 2.07122 -0.00010 -0.00009 0.00240 0.00231 2.07353 R7 2.06689 0.00018 0.00011 -0.00268 -0.00257 2.06432 R8 2.87712 -0.00143 0.00020 -0.00680 -0.00660 2.87052 R9 2.07060 -0.00002 -0.00002 0.00028 0.00026 2.07085 R10 2.76973 0.00058 -0.00006 0.00187 0.00182 2.77155 R11 2.93394 -0.00129 -0.00006 -0.00147 -0.00151 2.93243 R12 2.64195 -0.00033 0.00008 -0.00603 -0.00595 2.63600 R13 2.06646 -0.00004 -0.00002 0.00060 0.00058 2.06704 R14 2.83735 0.00289 0.00020 -0.00510 -0.00490 2.83245 R15 2.90723 0.00076 -0.00003 -0.00005 -0.00010 2.90714 R16 2.55435 0.00357 0.00005 -0.00185 -0.00180 2.55255 R17 2.59717 -0.00035 0.00002 -0.00103 -0.00099 2.59618 R18 2.05765 -0.00048 -0.00011 0.00204 0.00193 2.05958 R19 2.50676 0.00434 0.00000 0.00050 0.00048 2.50723 R20 2.62373 -0.00190 -0.00011 0.00394 0.00381 2.62754 R21 3.86921 0.00124 0.00043 -0.02458 -0.02413 3.84508 R22 2.68789 0.00014 -0.00019 0.00311 0.00293 2.69082 R23 2.64717 -0.00219 -0.00007 0.00006 0.00001 2.64718 R24 2.34195 -0.00132 0.00007 -0.00213 -0.00206 2.33989 R25 2.66668 0.00059 0.00004 0.00027 0.00031 2.66699 R26 1.91763 -0.00011 -0.00001 -0.00013 -0.00015 1.91748 R27 2.61351 -0.00067 0.00006 -0.00163 -0.00157 2.61194 R28 2.57678 0.00040 -0.00023 0.00380 0.00356 2.58034 R29 2.48409 -0.00018 0.00011 -0.00354 -0.00344 2.48066 R30 1.91474 -0.00053 -0.00012 0.00104 0.00092 1.91566 R31 1.91202 -0.00060 -0.00018 0.00213 0.00195 1.91397 R32 2.54724 0.00018 0.00003 -0.00099 -0.00096 2.54628 R33 2.06974 -0.00007 -0.00005 0.00128 0.00123 2.07097 R34 2.89106 0.00082 0.00009 -0.00248 -0.00239 2.88866 R35 2.65340 0.00150 0.00007 -0.00186 -0.00179 2.65161 R36 2.07140 -0.00034 -0.00003 0.00050 0.00046 2.07186 R37 2.06262 -0.00008 -0.00002 0.00018 0.00017 2.06279 R38 3.22804 0.00036 0.00024 -0.00383 -0.00359 3.22445 R39 3.93744 -0.00070 0.00051 -0.01626 -0.01576 3.92168 R40 3.95721 0.00037 0.00079 -0.01790 -0.01711 3.94009 R41 3.96265 -0.00018 0.00002 -0.00305 -0.00305 3.95960 R42 1.92708 0.00058 -0.00001 0.00134 0.00133 1.92841 R43 1.92878 -0.00007 -0.00003 0.00121 0.00119 1.92996 R44 2.01460 -0.00062 -0.00051 0.01238 0.01187 2.02647 R45 1.92737 0.00028 -0.00007 0.00236 0.00229 1.92965 R46 1.95943 0.00077 0.00018 -0.00201 -0.00183 1.95759 R47 1.93265 -0.00044 -0.00005 0.00033 0.00029 1.93294 R48 1.92747 0.00018 0.00001 -0.00001 -0.00000 1.92747 R49 2.01224 -0.00009 -0.00032 0.00137 0.00105 2.01329 R50 1.92949 -0.00004 0.00006 -0.00179 -0.00173 1.92777 R51 2.84091 0.00005 0.00000 -0.00083 -0.00083 2.84009 R52 2.83843 0.00018 0.00004 -0.00094 -0.00089 2.83754 R53 3.12278 -0.00018 0.00006 0.00235 0.00242 3.12519 R54 2.68347 0.00020 0.00005 -0.00245 -0.00240 2.68106 R55 2.07122 0.00000 -0.00002 0.00066 0.00065 2.07187 R56 2.07771 0.00000 0.00000 -0.00003 -0.00003 2.07768 R57 2.06985 -0.00004 -0.00003 0.00126 0.00123 2.07108 R58 2.70852 0.00041 0.00004 -0.00235 -0.00231 2.70622 R59 2.06418 -0.00020 -0.00003 0.00039 0.00037 2.06455 R60 2.07439 -0.00004 -0.00005 0.00144 0.00140 2.07579 R61 2.06814 0.00007 -0.00004 0.00106 0.00101 2.06915 A1 2.12732 -0.00147 -0.00057 0.00837 0.00780 2.13513 A2 1.97117 -0.00047 -0.00022 0.00142 0.00120 1.97237 A3 1.94967 0.00001 0.00031 -0.00895 -0.00863 1.94104 A4 1.80723 -0.00208 0.00020 -0.00514 -0.00494 1.80229 A5 1.81227 0.00264 0.00044 -0.00064 -0.00020 1.81207 A6 1.75264 0.00215 -0.00004 0.00457 0.00453 1.75716 A7 2.00525 0.00312 -0.00037 0.02025 0.01989 2.02514 A8 1.88013 0.00284 -0.00018 0.01335 0.01318 1.89331 A9 1.90677 -0.00033 -0.00045 0.00951 0.00902 1.91579 A10 2.01146 -0.00357 0.00044 -0.01834 -0.01787 1.99359 A11 1.90257 -0.00027 0.00032 -0.00934 -0.00906 1.89351 A12 1.88464 0.00188 0.00008 0.00407 0.00421 1.88885 A13 1.87619 -0.00043 -0.00019 0.00049 0.00032 1.87651 A14 1.84214 0.00088 0.00009 0.00113 0.00121 1.84335 A15 1.94978 0.00480 -0.00011 0.00388 0.00378 1.95356 A16 2.08749 -0.00586 -0.00008 -0.00285 -0.00293 2.08456 A17 1.85589 -0.00212 0.00012 -0.00491 -0.00479 1.85110 A18 1.87729 0.00223 0.00008 -0.00162 -0.00153 1.87576 A19 1.83860 0.00022 -0.00007 0.00360 0.00350 1.84210 A20 1.94325 0.00055 0.00011 -0.00405 -0.00402 1.93923 A21 1.95860 0.00129 0.00005 -0.00276 -0.00270 1.95590 A22 1.83652 -0.00045 -0.00013 0.00958 0.00952 1.84604 A23 1.88292 -0.00122 -0.00028 0.00785 0.00752 1.89045 A24 1.85019 -0.00366 0.00018 -0.00762 -0.00746 1.84273 A25 1.99104 -0.00155 -0.00003 -0.00019 -0.00025 1.99080 A26 1.93892 0.00588 0.00021 -0.00654 -0.00638 1.93254 A27 2.06118 0.00930 -0.00011 0.01395 0.01384 2.07502 A28 2.32172 -0.00881 0.00048 -0.01621 -0.01581 2.30592 A29 1.87161 -0.00074 -0.00005 0.00525 0.00520 1.87681 A30 2.12844 0.00079 -0.00011 0.00299 0.00290 2.13134 A31 1.95846 -0.00183 0.00001 -0.00443 -0.00445 1.95400 A32 2.18850 0.00097 0.00023 0.00073 0.00099 2.18950 A33 1.84850 -0.00019 -0.00002 0.00258 0.00261 1.85111 A34 1.99578 0.00960 -0.00032 0.02889 0.02862 2.02440 A35 2.42999 -0.00951 0.00052 -0.03212 -0.03166 2.39833 A36 2.29033 -0.00193 -0.00033 0.01046 0.01010 2.30043 A37 1.89169 0.00139 0.00006 -0.00190 -0.00189 1.88980 A38 2.08938 0.00048 0.00026 -0.00653 -0.00628 2.08310 A39 2.25167 -0.00024 -0.00008 0.00333 0.00323 2.25490 A40 1.92946 -0.00028 -0.00008 0.00044 0.00040 1.92986 A41 2.10090 0.00053 0.00020 -0.00376 -0.00358 2.09732 A42 1.99667 0.00021 0.00013 -0.00470 -0.00467 1.99200 A43 2.18666 -0.00032 -0.00008 0.00274 0.00260 2.18926 A44 2.09951 0.00012 -0.00003 0.00132 0.00118 2.10070 A45 2.04429 -0.00023 -0.00005 0.00131 0.00125 2.04554 A46 2.15170 0.00006 0.00007 -0.00149 -0.00140 2.15030 A47 2.08683 0.00016 -0.00002 0.00022 0.00019 2.08702 A48 1.99099 -0.00013 -0.00015 0.01244 0.01200 2.00300 A49 2.08782 -0.00003 0.00007 0.00913 0.00892 2.09674 A50 2.00508 0.00038 0.00037 0.00391 0.00394 2.00902 A51 1.98750 0.00008 -0.00003 -0.00109 -0.00111 1.98639 A52 1.85424 0.00137 0.00000 -0.00151 -0.00151 1.85273 A53 2.21620 -0.00128 0.00015 -0.00384 -0.00375 2.21245 A54 2.21224 -0.00006 -0.00015 0.00578 0.00560 2.21783 A55 1.94035 -0.00022 0.00006 -0.00161 -0.00155 1.93880 A56 1.80622 -0.00067 -0.00012 0.00147 0.00129 1.80752 A57 1.92736 0.00112 0.00000 -0.00145 -0.00142 1.92594 A58 1.97604 0.00067 0.00013 0.00072 0.00086 1.97689 A59 1.94062 -0.00031 0.00008 -0.00207 -0.00201 1.93861 A60 1.86782 -0.00057 -0.00016 0.00331 0.00317 1.87099 A61 1.79834 0.00046 -0.00006 0.00182 0.00167 1.80001 A62 1.92368 0.00027 -0.00008 0.00242 0.00234 1.92602 A63 1.96848 -0.00042 0.00030 -0.00983 -0.00955 1.95893 A64 1.92912 0.00097 -0.00032 0.01090 0.01055 1.93967 A65 1.94152 -0.00125 0.00016 -0.00645 -0.00627 1.93526 A66 1.90134 0.00003 -0.00002 0.00154 0.00153 1.90287 A67 1.98809 0.00038 0.00001 -0.00576 -0.00575 1.98234 A68 1.54858 0.00292 -0.00004 -0.00314 -0.00314 1.54545 A69 1.56730 -0.00281 -0.00038 0.00938 0.00909 1.57639 A70 1.49818 0.00067 0.00014 0.00751 0.00761 1.50579 A71 1.68123 -0.00097 0.00050 -0.01904 -0.01844 1.66279 A72 1.96960 0.00010 0.00019 -0.00942 -0.00925 1.96035 A73 1.97234 0.00073 -0.00004 0.00772 0.00766 1.98000 A74 1.79905 -0.00111 0.00011 0.00869 0.00872 1.80778 A75 1.87290 -0.00045 -0.00019 -0.00124 -0.00141 1.87149 A76 1.92833 0.00085 0.00048 -0.01639 -0.01598 1.91236 A77 1.92174 -0.00010 -0.00055 0.01068 0.01006 1.93180 A78 1.99162 0.00023 -0.00070 0.02002 0.01930 2.01092 A79 1.84885 0.00049 -0.00023 0.00935 0.00908 1.85793 A80 1.96083 -0.00114 0.00081 -0.02858 -0.02764 1.93319 A81 1.88307 -0.00036 0.00028 -0.01265 -0.01256 1.87051 A82 1.88053 0.00046 0.00013 -0.00358 -0.00333 1.87720 A83 1.89554 0.00035 -0.00030 0.01644 0.01628 1.91182 A84 2.02493 -0.00098 -0.00102 0.02167 0.02066 2.04559 A85 1.70542 0.00103 -0.00002 0.01674 0.01654 1.72195 A86 2.04365 0.00026 0.00085 -0.02916 -0.02820 2.01545 A87 1.88784 -0.00017 0.00001 -0.00188 -0.00236 1.88548 A88 1.87071 0.00081 0.00001 0.00229 0.00241 1.87313 A89 1.91941 -0.00109 0.00018 -0.00887 -0.00857 1.91084 A90 1.88248 0.00002 0.00014 -0.00505 -0.00490 1.87757 A91 1.84518 0.00022 0.00000 0.00085 0.00086 1.84604 A92 1.64471 -0.00003 -0.00026 0.00283 0.00257 1.64729 A93 2.13757 0.00001 -0.00004 0.00630 0.00626 2.14383 A94 1.92148 0.00013 -0.00001 0.00080 0.00080 1.92228 A95 1.96217 -0.00032 0.00011 -0.00665 -0.00654 1.95563 A96 2.04478 0.00015 -0.00021 0.00053 0.00032 2.04510 A97 1.86955 0.00015 -0.00001 0.00190 0.00189 1.87144 A98 1.94615 -0.00013 -0.00002 -0.00010 -0.00012 1.94603 A99 1.94027 0.00013 -0.00008 0.00339 0.00330 1.94357 A100 1.89220 0.00003 0.00001 0.00022 0.00023 1.89243 A101 1.91882 -0.00011 0.00001 -0.00194 -0.00194 1.91688 A102 1.89624 -0.00007 0.00009 -0.00349 -0.00339 1.89284 A103 2.08656 -0.00025 0.00031 -0.01179 -0.01149 2.07507 A104 1.93771 -0.00005 -0.00013 0.00368 0.00355 1.94126 A105 1.92011 -0.00013 0.00008 -0.00192 -0.00184 1.91827 A106 1.88008 0.00012 -0.00013 0.00405 0.00391 1.88399 A107 1.89955 -0.00000 0.00011 -0.00345 -0.00333 1.89621 A108 1.92221 0.00001 0.00006 -0.00154 -0.00148 1.92073 A109 1.90397 0.00004 0.00000 -0.00084 -0.00083 1.90314 A110 3.24853 -0.00377 0.00012 -0.00967 -0.00935 3.23918 A111 3.17942 -0.00029 0.00064 -0.01153 -0.01084 3.16858 A112 2.85363 0.00137 0.00012 0.01118 0.01140 2.86503 A113 3.10457 0.00036 -0.00071 0.01502 0.01433 3.11890 D1 0.84030 -0.00088 0.00090 -0.02611 -0.02521 0.81509 D2 -3.10785 -0.00485 0.00015 -0.01827 -0.01811 -3.12596 D3 -1.23822 -0.00194 0.00065 -0.01891 -0.01826 -1.25648 D4 0.03529 -0.00047 0.00144 -0.01794 -0.01650 0.01879 D5 -2.28818 -0.00063 0.00161 -0.02188 -0.02027 -2.30846 D6 2.12940 0.00020 0.00129 -0.01767 -0.01638 2.11302 D7 0.90601 0.00067 0.00214 -0.02437 -0.02217 0.88384 D8 -1.15839 -0.00044 0.00212 -0.02605 -0.02399 -1.18239 D9 3.01089 0.00285 0.00240 -0.02124 -0.01884 2.99205 D10 -3.07728 -0.00338 0.00161 -0.01371 -0.01208 -3.08936 D11 -1.06750 -0.00302 0.00175 -0.01696 -0.01519 -1.08269 D12 1.09028 -0.00316 0.00148 -0.01058 -0.00909 1.08119 D13 -0.97486 -0.00069 0.00173 -0.00554 -0.00382 -0.97867 D14 1.03492 -0.00033 0.00187 -0.00880 -0.00693 1.02799 D15 -3.09048 -0.00047 0.00159 -0.00241 -0.00083 -3.09131 D16 1.07549 -0.00025 0.00205 -0.01412 -0.01208 1.06341 D17 3.08527 0.00012 0.00219 -0.01738 -0.01520 3.07007 D18 -1.04013 -0.00003 0.00191 -0.01099 -0.00910 -1.04923 D19 2.14616 -0.00410 0.00012 -0.00732 -0.00718 2.13898 D20 -2.13570 -0.00184 0.00024 -0.00684 -0.00659 -2.14229 D21 -0.14634 -0.00014 0.00035 -0.00919 -0.00884 -0.15518 D22 0.33236 -0.00145 0.00059 -0.01071 -0.01012 0.32224 D23 -1.79432 -0.00173 0.00048 -0.01160 -0.01111 -1.80543 D24 2.49503 -0.00120 0.00073 -0.01555 -0.01481 2.48022 D25 -1.76568 -0.00043 0.00045 -0.00887 -0.00843 -1.77411 D26 2.39083 -0.00071 0.00034 -0.00977 -0.00942 2.38141 D27 0.39699 -0.00018 0.00059 -0.01371 -0.01311 0.38388 D28 2.54310 0.00091 0.00032 -0.00425 -0.00394 2.53916 D29 0.41643 0.00063 0.00021 -0.00515 -0.00493 0.41149 D30 -1.57741 0.00116 0.00046 -0.00909 -0.00863 -1.58604 D31 2.01945 -0.00256 -0.00099 0.02342 0.02238 2.04184 D32 -2.25960 -0.00654 -0.00082 0.01856 0.01768 -2.24192 D33 -0.18848 -0.00056 -0.00078 0.01975 0.01898 -0.16950 D34 0.92554 -0.00176 -0.00187 0.02905 0.02714 0.95268 D35 -1.92425 -0.00093 -0.00348 0.01240 0.00894 -1.91531 D36 3.00362 -0.00224 -0.00179 0.02691 0.02506 3.02868 D37 0.15383 -0.00140 -0.00340 0.01026 0.00686 0.16069 D38 -1.10763 -0.00298 -0.00157 0.01760 0.01605 -1.09159 D39 2.32576 -0.00215 -0.00318 0.00095 -0.00216 2.32360 D40 0.44602 0.00098 0.00088 -0.02188 -0.02105 0.42496 D41 -1.61283 -0.00052 0.00132 -0.03661 -0.03531 -1.64814 D42 2.54113 -0.00046 0.00119 -0.03350 -0.03233 2.50880 D43 -1.74280 0.00135 0.00105 -0.02424 -0.02322 -1.76601 D44 2.48154 -0.00014 0.00149 -0.03897 -0.03747 2.44407 D45 0.35232 -0.00008 0.00137 -0.03586 -0.03450 0.31782 D46 2.45049 0.00288 0.00068 -0.00939 -0.00875 2.44173 D47 0.39164 0.00138 0.00112 -0.02412 -0.02301 0.36863 D48 -1.73758 0.00144 0.00099 -0.02101 -0.02003 -1.75762 D49 0.07841 0.00121 -0.00035 -0.00946 -0.00996 0.06845 D50 -2.93620 0.00173 -0.00155 -0.00374 -0.00545 -2.94165 D51 2.99799 -0.00122 0.00096 -0.00073 0.00030 2.99828 D52 -0.01662 -0.00070 -0.00024 0.00499 0.00480 -0.01182 D53 2.87567 0.00165 0.00168 0.00991 0.01146 2.88713 D54 -0.23331 0.00080 0.00172 -0.00390 -0.00223 -0.23555 D55 0.00302 0.00099 0.00021 -0.00697 -0.00676 -0.00374 D56 -3.10597 0.00013 0.00026 -0.02078 -0.02046 -3.12643 D57 0.02292 0.00013 0.00017 -0.00077 -0.00069 0.02223 D58 3.04947 -0.00137 0.00152 -0.00797 -0.00641 3.04306 D59 -2.98647 0.00069 -0.00105 0.00501 0.00385 -2.98262 D60 0.04008 -0.00080 0.00030 -0.00219 -0.00187 0.03821 D61 2.95211 0.00017 -0.00010 0.00979 0.00986 2.96196 D62 -0.02022 0.00047 -0.00003 -0.00375 -0.00368 -0.02390 D63 -0.02865 -0.00022 -0.00189 0.01173 0.00974 -0.01891 D64 -3.00098 0.00007 -0.00183 -0.00180 -0.00380 -3.00478 D65 0.91540 -0.00166 0.00026 -0.00891 -0.00861 0.90679 D66 -2.27234 -0.00120 -0.00060 0.00898 0.00837 -2.26397 D67 -2.39605 -0.00199 0.00218 -0.01308 -0.01068 -2.40673 D68 0.69939 -0.00153 0.00132 0.00481 0.00630 0.70570 D69 -1.92872 -0.00086 0.00022 -0.05033 -0.05022 -1.97894 D70 -0.00656 -0.00006 0.00005 -0.03584 -0.03547 -0.04203 D71 1.97748 0.00064 0.00053 -0.04143 -0.04080 1.93668 D72 0.91411 -0.00067 0.00242 -0.04490 -0.04290 0.87121 D73 2.83627 0.00013 0.00225 -0.03041 -0.02815 2.80812 D74 -1.46288 0.00084 0.00273 -0.03601 -0.03348 -1.49636 D75 -0.01328 0.00038 0.00089 -0.01598 -0.01509 -0.02837 D76 -3.10249 -0.00001 -0.00004 -0.01614 -0.01621 -3.11870 D77 2.94321 0.00009 0.00080 -0.00057 0.00024 2.94344 D78 -0.14601 -0.00030 -0.00014 -0.00073 -0.00088 -0.14689 D79 0.01061 -0.00089 -0.00011 0.00665 0.00646 0.01706 D80 3.11969 -0.00007 -0.00015 0.02019 0.01998 3.13967 D81 -2.98459 -0.00035 0.00001 -0.00693 -0.00691 -2.99150 D82 0.12450 0.00048 -0.00003 0.00661 0.00661 0.13111 D83 -3.07454 0.00006 0.00106 -0.02798 -0.02688 -3.10142 D84 0.09525 0.00010 0.00019 -0.00175 -0.00155 0.09369 D85 0.11423 -0.00027 0.00022 -0.02836 -0.02811 0.08612 D86 -2.99917 -0.00023 -0.00064 -0.00212 -0.00278 -3.00195 D87 -3.11271 0.00014 -0.00006 -0.00140 -0.00147 -3.11418 D88 -0.00020 -0.00014 -0.00012 0.00033 0.00022 0.00002 D89 0.05862 0.00018 -0.00097 0.02635 0.02540 0.08402 D90 -3.11206 -0.00010 -0.00103 0.02809 0.02709 -3.08497 D91 -2.98238 -0.00024 -0.00108 0.02031 0.01915 -2.96324 D92 -0.51016 0.00023 -0.00051 0.05906 0.05864 -0.45152 D93 0.18716 0.00002 -0.00102 0.01867 0.01755 0.20471 D94 2.65938 0.00049 -0.00046 0.05742 0.05704 2.71642 D95 -0.04222 0.00023 -0.00006 0.00439 0.00433 -0.03789 D96 3.06961 -0.00006 -0.00012 0.00619 0.00607 3.07569 D97 3.08232 0.00064 0.00009 0.00807 0.00811 3.09043 D98 -0.02020 -0.00040 0.00014 -0.00830 -0.00820 -0.02840 D99 -0.51210 -0.00116 -0.00068 0.01738 0.01667 -0.49543 D100 1.54293 -0.00015 -0.00095 0.02619 0.02523 1.56816 D101 -2.62566 -0.00030 -0.00108 0.03121 0.03011 -2.59556 D102 -2.61469 -0.00082 -0.00074 0.01801 0.01726 -2.59743 D103 -0.55967 0.00019 -0.00101 0.02682 0.02582 -0.53384 D104 1.55493 0.00004 -0.00114 0.03184 0.03070 1.58563 D105 1.52414 -0.00045 -0.00080 0.01782 0.01700 1.54115 D106 -2.70402 0.00057 -0.00107 0.02663 0.02556 -2.67845 D107 -0.58942 0.00042 -0.00120 0.03165 0.03044 -0.55898 D108 -1.17217 -0.00033 0.00103 -0.00658 -0.00557 -1.17774 D109 0.99035 -0.00003 0.00116 -0.01115 -0.00999 0.98036 D110 -3.12663 0.00022 0.00126 -0.00934 -0.00806 -3.13469 D111 1.73322 -0.00019 0.00057 -0.02367 -0.02310 1.71012 D112 -0.58085 -0.00036 0.00052 -0.02872 -0.02820 -0.60904 D113 -2.58312 -0.00006 0.00049 -0.02282 -0.02233 -2.60545 D114 0.22649 -0.00091 -0.00023 0.02438 0.02409 0.25058 D115 2.35552 -0.00087 -0.00036 0.02142 0.02095 2.37648 D116 -1.85384 -0.00129 -0.00097 0.04337 0.04247 -1.81138 D117 3.07630 0.00065 -0.00017 0.03730 0.03707 3.11338 D118 -1.07785 0.00070 -0.00031 0.03435 0.03394 -1.04391 D119 0.99597 0.00027 -0.00092 0.05629 0.05545 1.05142 D120 -2.62689 -0.00019 0.00051 -0.00837 -0.00788 -2.63477 D121 -0.57135 -0.00006 0.00009 -0.00155 -0.00130 -0.57265 D122 1.48937 0.00012 -0.00011 0.01046 0.01040 1.49977 D123 -0.51658 -0.00001 0.00004 -0.00449 -0.00450 -0.52108 D124 1.53896 0.00013 -0.00039 0.00233 0.00208 1.54104 D125 -2.68351 0.00030 -0.00059 0.01434 0.01378 -2.66973 D126 1.56938 -0.00051 -0.00037 0.01442 0.01392 1.58330 D127 -2.65827 -0.00038 -0.00080 0.02124 0.02050 -2.63777 D128 -0.59755 -0.00020 -0.00100 0.03325 0.03220 -0.56535 D129 -2.87256 0.00076 0.00040 -0.02530 -0.02488 -2.89744 D130 -0.80362 0.00077 0.00019 -0.02332 -0.02312 -0.82674 D131 1.26339 0.00088 0.00012 -0.01322 -0.01307 1.25032 D132 0.55699 -0.00061 0.00027 -0.03648 -0.03628 0.52072 D133 2.62593 -0.00059 0.00007 -0.03450 -0.03451 2.59142 D134 -1.59024 -0.00049 -0.00000 -0.02440 -0.02447 -1.61471 D135 -2.94498 0.00040 0.00022 -0.04195 -0.04169 -2.98666 D136 -0.94491 0.00045 -0.00016 -0.02606 -0.02611 -0.97102 D137 1.09993 -0.00008 0.00040 -0.03799 -0.03754 1.06239 D138 0.23364 0.00004 0.00093 -0.05696 -0.05601 0.17763 D139 2.23371 0.00009 0.00056 -0.04108 -0.04044 2.19327 D140 -2.00464 -0.00044 0.00111 -0.05301 -0.05187 -2.05651 D141 -2.50946 0.00017 -0.00145 0.00140 -0.00006 -2.50951 D142 -0.57626 0.00020 -0.00141 -0.00273 -0.00413 -0.58040 D143 1.87247 0.00001 -0.00136 0.00062 -0.00074 1.87173 D144 2.93591 -0.00006 0.00142 -0.03369 -0.03227 2.90364 D145 -1.27966 -0.00000 0.00142 -0.03231 -0.03090 -1.31056 D146 0.83929 -0.00010 0.00146 -0.03448 -0.03302 0.80627 D147 -0.38105 0.00010 -0.00103 0.01228 0.01125 -0.36980 D148 1.72273 -0.00002 -0.00092 0.00908 0.00816 1.73089 D149 -2.48696 0.00003 -0.00095 0.00938 0.00842 -2.47854 Item Value Threshold Converged? Maximum Force 0.009596 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.257197 0.001800 NO RMS Displacement 0.048878 0.001200 NO Predicted change in Energy=-5.493828D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:35:46 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.141091 14.195849 -0.056758 2 8 0 21.513366 13.783227 -0.436292 3 8 0 19.380762 13.548953 1.118160 4 8 0 20.015165 15.827952 0.258493 5 6 0 20.636064 16.716945 -0.714655 6 1 0 20.288223 16.433703 -1.716040 7 1 0 21.721855 16.602263 -0.679764 8 6 0 20.324703 18.188448 -0.502206 9 1 0 20.809693 18.715349 -1.331691 10 8 0 18.890447 18.468427 -0.626915 11 6 0 18.391168 19.059430 0.533781 12 1 0 18.014113 20.069811 0.350942 13 7 0 17.193043 18.246692 0.921790 14 6 0 17.333307 16.912810 1.081823 15 1 0 18.300835 16.417900 0.999374 16 7 0 16.161218 16.299263 1.182269 17 6 0 15.195448 17.291049 1.052041 18 6 0 13.782835 17.224368 0.885839 19 8 0 13.052549 16.229247 0.787875 20 7 0 13.235420 18.520005 0.769827 21 1 0 12.224363 18.537202 0.685821 22 6 0 13.961934 19.694033 0.704611 23 7 0 13.256928 20.860805 0.626618 24 1 0 13.814967 21.680966 0.417903 25 1 0 12.322977 20.865345 0.234774 26 7 0 15.273513 19.730919 0.744606 27 6 0 15.847195 18.521883 0.901750 28 6 0 20.770578 18.880108 0.813396 29 1 0 21.551601 18.300504 1.318448 30 6 0 19.476770 18.982200 1.621047 31 1 0 19.329002 18.092842 2.244952 32 1 0 19.485576 19.867433 2.259666 33 8 0 21.202251 20.189796 0.554049 34 78 0 16.221642 14.266499 1.248174 35 7 0 17.605380 14.410211 2.788089 36 7 0 14.785133 14.163240 -0.259487 37 7 0 16.834080 12.270833 1.067524 38 1 0 16.486841 11.747445 0.263886 39 1 0 17.877447 12.435200 0.928177 40 1 0 16.688423 11.690619 1.893843 41 1 0 14.353785 13.246566 -0.387363 42 1 0 14.031215 14.821379 0.008050 43 1 0 15.182406 14.445439 -1.158816 44 1 0 17.647052 15.349284 3.185288 45 1 0 17.425127 13.763848 3.558001 46 1 0 18.537819 14.180317 2.310951 47 15 0 22.643155 20.265806 -0.356719 48 8 0 22.261339 20.497377 -1.791756 49 8 0 23.468729 19.092661 0.086947 50 8 0 23.153538 21.680073 0.332012 51 6 0 23.836600 22.599175 -0.505576 52 1 0 23.879476 23.555523 0.028855 53 1 0 24.865126 22.269468 -0.711117 54 1 0 23.316847 22.730457 -1.461488 55 8 0 19.091781 14.047736 -1.338890 56 6 0 19.588331 13.546378 -2.585043 57 1 0 20.672216 13.664149 -2.655082 58 1 0 19.343878 12.479976 -2.683271 59 1 0 19.097573 14.101128 -3.391467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246178 0.0602837 0.0440940 Leave Link 202 at Mon Dec 8 19:35:46 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4688.5779372423 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:35:46 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= 19306 NPrTT= 120500 LenC2= 15210 LenP2D= 50358. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.37D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 565 566 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:35:46 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:35:46 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.031857 -0.027237 -0.024018 Rot= 1.000000 -0.000139 0.000333 -0.000403 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31399917541 Leave Link 401 at Mon Dec 8 19:35:48 2025, MaxMem= 4026531840 cpu: 35.4 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46346097104 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46346097104 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-03 BMatP= 8.18D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.852 Goal= None Shift= 0.000 GapD= 1.852 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.63D-04 MaxDP=1.07D-02 OVMax= 1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-04 CP: 1.00D+00 E= -2465.47195986709 Delta-E= -0.008498896050 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47195986709 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 8.18D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.942D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.939D-02 0.991D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=5.70D-03 DE=-8.50D-03 OVMax= 5.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.46D-05 CP: 1.00D+00 1.02D+00 E= -2465.47163814952 Delta-E= 0.000321717573 Rises=F Damp=F DIIS: error= 6.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47195986709 IErMin= 2 ErrMin= 3.88D-04 ErrMax= 6.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-04 BMatP= 2.60D-04 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.222D-01 0.645D+00 0.377D+00 Coeff-En: 0.000D+00 0.679D+00 0.321D+00 Coeff: -0.625D-02 0.670D+00 0.337D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=3.66D-03 DE= 3.22D-04 OVMax= 3.69D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.05D+00 4.83D-01 E= -2465.47222068533 Delta-E= -0.000582535811 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47222068533 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.952D-02 0.195D+00 0.940D-01 0.720D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.951D-02 0.195D+00 0.939D-01 0.720D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=5.68D-04 DE=-5.83D-04 OVMax= 6.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.38D-06 CP: 1.00D+00 1.06D+00 4.71D-01 8.75D-01 E= -2465.47222320447 Delta-E= -0.000002519140 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47222320447 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 6.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.304D-02 0.401D-01 0.111D-01 0.457D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.303D-02 0.400D-01 0.111D-01 0.457D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=3.45D-04 DE=-2.52D-06 OVMax= 3.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.06D+00 4.72D-01 9.55D-01 6.53D-01 E= -2465.47222619371 Delta-E= -0.000002989239 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47222619371 IErMin= 6 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-03-0.419D-02-0.593D-02 0.142D+00 0.244D+00 0.624D+00 Coeff: -0.386D-03-0.419D-02-0.593D-02 0.142D+00 0.244D+00 0.624D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=8.15D-05 DE=-2.99D-06 OVMax= 1.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 1.00D+00 1.06D+00 4.76D-01 9.73D-01 7.16D-01 CP: 7.14D-01 E= -2465.47222633913 Delta-E= -0.000000145429 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47222633913 IErMin= 7 ErrMin= 9.14D-06 ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-04-0.767D-02-0.527D-02 0.397D-01 0.101D+00 0.408D+00 Coeff-Com: 0.464D+00 Coeff: 0.938D-04-0.767D-02-0.527D-02 0.397D-01 0.101D+00 0.408D+00 Coeff: 0.464D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=3.75D-05 DE=-1.45D-07 OVMax= 6.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.06D+00 4.76D-01 9.80D-01 7.18D-01 CP: 8.04D-01 6.66D-01 E= -2465.47222639160 Delta-E= -0.000000052461 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47222639160 IErMin= 8 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04-0.379D-02-0.227D-02 0.635D-02 0.282D-01 0.155D+00 Coeff-Com: 0.247D+00 0.570D+00 Coeff: 0.926D-04-0.379D-02-0.227D-02 0.635D-02 0.282D-01 0.155D+00 Coeff: 0.247D+00 0.570D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.28D-05 DE=-5.25D-08 OVMax= 2.48D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.06D+00 4.76D-01 9.82D-01 7.27D-01 CP: 8.22D-01 7.29D-01 7.78D-01 E= -2465.47222639457 Delta-E= -0.000000002975 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47222639457 IErMin= 9 ErrMin= 8.81D-07 ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-10 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-04-0.864D-03-0.363D-03-0.402D-02-0.261D-02 0.147D-01 Coeff-Com: 0.603D-01 0.354D+00 0.579D+00 Coeff: 0.411D-04-0.864D-03-0.363D-03-0.402D-02-0.261D-02 0.147D-01 Coeff: 0.603D-01 0.354D+00 0.579D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.40D-08 MaxDP=6.71D-06 DE=-2.97D-09 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 1.06D+00 4.76D-01 9.83D-01 7.29D-01 CP: 8.34D-01 7.44D-01 9.21D-01 8.02D-01 E= -2465.47222639550 Delta-E= -0.000000000927 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47222639550 IErMin=10 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 8.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-05 0.293D-03 0.273D-03-0.374D-02-0.748D-02-0.240D-01 Coeff-Com: -0.156D-01 0.943D-01 0.345D+00 0.611D+00 Coeff: 0.607D-05 0.293D-03 0.273D-03-0.374D-02-0.748D-02-0.240D-01 Coeff: -0.156D-01 0.943D-01 0.345D+00 0.611D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=3.28D-06 DE=-9.27D-10 OVMax= 5.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.06D+00 4.76D-01 9.83D-01 7.30D-01 CP: 8.36D-01 7.63D-01 9.57D-01 9.05D-01 7.55D-01 E= -2465.47222639580 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47222639580 IErMin=11 ErrMin= 9.34D-08 ErrMax= 9.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.267D-03 0.193D-03-0.159D-02-0.382D-02-0.150D-01 Coeff-Com: -0.158D-01 0.104D-01 0.122D+00 0.336D+00 0.567D+00 Coeff: -0.123D-05 0.267D-03 0.193D-03-0.159D-02-0.382D-02-0.150D-01 Coeff: -0.158D-01 0.104D-01 0.122D+00 0.336D+00 0.567D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=9.05D-07 DE=-2.98D-10 OVMax= 1.39D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 1.00D+00 1.06D+00 4.76D-01 9.83D-01 7.30D-01 CP: 8.37D-01 7.66D-01 9.68D-01 9.26D-01 8.24D-01 CP: 7.99D-01 E= -2465.47222639582 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47222639582 IErMin=12 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-05 0.121D-03 0.775D-04-0.447D-03-0.126D-02-0.560D-02 Coeff-Com: -0.711D-02-0.570D-02 0.268D-01 0.118D+00 0.334D+00 0.542D+00 Coeff: -0.158D-05 0.121D-03 0.775D-04-0.447D-03-0.126D-02-0.560D-02 Coeff: -0.711D-02-0.570D-02 0.268D-01 0.118D+00 0.334D+00 0.542D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=3.17D-07 DE=-2.18D-11 OVMax= 4.66D-07 SCF Done: E(RB3LYP) = -2465.47222640 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0386 KE= 2.373843535532D+03 PE=-1.514610423297D+04 EE= 5.618210533799D+03 Leave Link 502 at Mon Dec 8 19:36:21 2025, MaxMem= 4026531840 cpu: 796.0 elap: 33.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:36:21 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= 19306 NPrTT= 120500 LenC2= 15210 LenP2D= 50358. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:36:21 2025, MaxMem= 4026531840 cpu: 8.6 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:36:21 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:36:31 2025, MaxMem= 4026531840 cpu: 217.6 elap: 9.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27995489D+01-4.43217525D+00 1.92626401D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004347705 0.003401216 0.001022605 2 8 0.001277772 -0.000687377 0.000125258 3 8 -0.000967826 -0.002746611 -0.000249455 4 8 0.000468955 -0.002052172 -0.001122058 5 6 -0.001666455 -0.000793202 -0.001106575 6 1 -0.000590249 -0.000253296 0.000991706 7 1 0.001138979 -0.000405101 0.001216808 8 6 0.000199314 0.001043049 -0.001605196 9 1 -0.000120348 -0.000004809 -0.000142213 10 8 0.001578038 -0.000437213 0.000999459 11 6 -0.000586026 0.001092151 0.001200545 12 1 0.000399085 -0.000022003 -0.000371094 13 7 -0.000363313 0.000189945 0.001374352 14 6 -0.000438307 -0.000761015 -0.001771380 15 1 -0.000593796 0.000828865 0.000041591 16 7 -0.004764620 0.001866819 -0.000182322 17 6 0.000583379 0.001270596 0.001094970 18 6 0.001087197 -0.001251895 -0.000645500 19 8 -0.000256774 -0.000528019 0.000492737 20 7 -0.000760882 0.000687351 0.000051865 21 1 0.000013147 0.000124335 0.000239287 22 6 -0.002298518 0.002002782 -0.001216824 23 7 -0.000644380 -0.000322516 -0.001123764 24 1 0.000020243 -0.001504999 0.000694282 25 1 0.001739412 -0.000625433 0.000970439 26 7 0.001468392 0.000188257 -0.000168083 27 6 0.000714555 -0.001031930 -0.000668172 28 6 0.000659961 -0.003149372 -0.000481730 29 1 -0.000412663 0.000304825 -0.000024409 30 6 -0.000830465 0.001162512 0.000027269 31 1 0.000746267 0.000650178 -0.000361920 32 1 0.000214638 -0.000369853 0.000475549 33 8 0.000560600 0.002216261 0.001262005 34 78 0.002552040 -0.003225376 -0.000431982 35 7 0.002630744 0.001941556 0.000764102 36 7 -0.001739625 -0.001078701 -0.002756141 37 7 0.011068815 0.001487112 -0.000425947 38 1 -0.000671316 0.000803295 -0.000418544 39 1 -0.007310092 -0.000159418 0.002367434 40 1 0.000803444 -0.001364814 0.000121459 41 1 0.001196238 -0.000155614 0.000479643 42 1 -0.000567958 0.002129771 -0.000258947 43 1 -0.001045576 0.000598942 0.000263371 44 1 -0.000783072 -0.000121341 0.001118941 45 1 0.000805900 0.000641955 -0.000076413 46 1 -0.001944191 -0.001996625 -0.001032125 47 15 0.000495128 0.001685401 0.001291736 48 8 0.000655536 -0.000183229 -0.001165810 49 8 0.000405438 -0.000599089 -0.000691803 50 8 -0.000545867 -0.001002491 -0.000271899 51 6 0.000041158 0.001047942 -0.000747735 52 1 0.000056024 -0.000089944 -0.000104563 53 1 0.000180355 -0.000147230 0.000216393 54 1 -0.000135534 -0.000113108 0.000488806 55 8 0.000944862 -0.000095243 0.001330522 56 6 0.000129003 -0.000436131 -0.001273329 57 1 -0.000377135 0.000098364 0.000259028 58 1 0.000035820 0.000237957 -0.000208972 59 1 -0.000107747 0.000013734 0.000122739 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068815 RMS 0.001536069 Leave Link 716 at Mon Dec 8 19:36:31 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 0.016912389 RMS 0.002552813 Search for a local minimum. Step number 42 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25528D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 42 41 DE= 8.62D-04 DEPred=-5.49D-04 R=-1.57D+00 Trust test=-1.57D+00 RLast= 2.94D-01 DXMaxT set to 9.03D-01 ITU= -1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00155 0.00296 0.00456 0.00547 Eigenvalues --- 0.00617 0.00647 0.00774 0.00900 0.00958 Eigenvalues --- 0.01180 0.01287 0.01393 0.01606 0.01699 Eigenvalues --- 0.01773 0.01821 0.01943 0.02103 0.02241 Eigenvalues --- 0.02383 0.02455 0.02540 0.02618 0.02987 Eigenvalues --- 0.03118 0.03252 0.03335 0.03450 0.03510 Eigenvalues --- 0.03598 0.03680 0.03907 0.03928 0.04118 Eigenvalues --- 0.04286 0.04514 0.04811 0.05115 0.05260 Eigenvalues --- 0.05554 0.05713 0.05970 0.06017 0.06200 Eigenvalues --- 0.06733 0.06802 0.06950 0.07298 0.07578 Eigenvalues --- 0.08213 0.09130 0.09753 0.09894 0.10192 Eigenvalues --- 0.10213 0.10501 0.11648 0.11821 0.12053 Eigenvalues --- 0.12811 0.13096 0.13685 0.14046 0.14473 Eigenvalues --- 0.14882 0.15163 0.15440 0.15752 0.15801 Eigenvalues --- 0.15808 0.15909 0.15923 0.15959 0.15979 Eigenvalues --- 0.15995 0.15999 0.16002 0.16015 0.16029 Eigenvalues --- 0.16052 0.16131 0.16214 0.16462 0.16607 Eigenvalues --- 0.17300 0.17474 0.17637 0.18690 0.19032 Eigenvalues --- 0.19672 0.20308 0.20771 0.21166 0.21581 Eigenvalues --- 0.22461 0.23519 0.23565 0.23942 0.24558 Eigenvalues --- 0.24816 0.24893 0.24943 0.24974 0.25187 Eigenvalues --- 0.25269 0.25574 0.26111 0.26613 0.27170 Eigenvalues --- 0.27893 0.28776 0.29676 0.31891 0.32951 Eigenvalues --- 0.33212 0.33701 0.33972 0.34183 0.34200 Eigenvalues --- 0.34260 0.34290 0.34320 0.34389 0.34424 Eigenvalues --- 0.34479 0.34607 0.34683 0.34752 0.34899 Eigenvalues --- 0.35060 0.35483 0.36236 0.36735 0.37357 Eigenvalues --- 0.38411 0.40564 0.41078 0.41803 0.42858 Eigenvalues --- 0.43005 0.43255 0.43394 0.43451 0.43507 Eigenvalues --- 0.43625 0.43709 0.43840 0.44006 0.44300 Eigenvalues --- 0.44642 0.47056 0.47591 0.49081 0.49831 Eigenvalues --- 0.51346 0.52354 0.53612 0.54277 0.58104 Eigenvalues --- 0.62273 0.62843 0.65307 0.66044 0.66606 Eigenvalues --- 0.69037 0.75310 0.92873 1.64374 4.20565 Eigenvalues --- 22.46753 RFO step: Lambda=-4.88016133D-04 EMin= 1.21155765D-03 Quartic linear search produced a step of -0.75562. Iteration 1 RMS(Cart)= 0.04637778 RMS(Int)= 0.00121091 Iteration 2 RMS(Cart)= 0.00149184 RMS(Int)= 0.00007771 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00007766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007766 ITry= 1 IFail=0 DXMaxC= 3.51D-01 DCOld= 1.00D+10 DXMaxT= 9.03D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80129 0.00134 0.00093 -0.00047 0.00046 2.80174 R2 2.91349 0.00144 0.00189 -0.00071 0.00118 2.91468 R3 3.15024 -0.00026 0.00182 -0.00335 -0.00153 3.14871 R4 3.14334 -0.00056 -0.01364 0.00908 -0.00455 3.13879 R5 2.75332 0.00264 0.00269 0.00240 0.00508 2.75841 R6 2.07353 -0.00065 -0.00175 0.00019 -0.00156 2.07197 R7 2.06432 0.00121 0.00194 0.00013 0.00207 2.06638 R8 2.87052 0.00261 0.00499 -0.00067 0.00432 2.87484 R9 2.07085 0.00005 -0.00020 0.00017 -0.00002 2.07083 R10 2.77155 -0.00284 -0.00137 -0.00176 -0.00313 2.76842 R11 2.93243 0.00239 0.00114 -0.00029 0.00085 2.93328 R12 2.63600 -0.00146 0.00450 -0.00133 0.00317 2.63917 R13 2.06704 -0.00010 -0.00044 -0.00008 -0.00052 2.06652 R14 2.83245 -0.00103 0.00370 0.00240 0.00610 2.83855 R15 2.90714 0.00003 0.00007 0.00113 0.00120 2.90834 R16 2.55255 -0.00580 0.00136 -0.00130 0.00008 2.55263 R17 2.59618 0.00102 0.00074 0.00065 0.00139 2.59758 R18 2.05958 -0.00091 -0.00146 -0.00103 -0.00249 2.05709 R19 2.50723 -0.00632 -0.00036 0.00038 0.00003 2.50727 R20 2.62754 0.00053 -0.00288 -0.00056 -0.00345 2.62409 R21 3.84508 0.00064 0.01824 0.00081 0.01906 3.86414 R22 2.69082 -0.00083 -0.00221 0.00162 -0.00059 2.69022 R23 2.64718 0.00444 -0.00001 0.00055 0.00052 2.64769 R24 2.33989 0.00054 0.00156 -0.00259 -0.00103 2.33886 R25 2.66699 0.00116 -0.00024 0.00253 0.00230 2.66929 R26 1.91748 -0.00003 0.00011 -0.00024 -0.00013 1.91735 R27 2.61194 0.00085 0.00118 -0.00137 -0.00018 2.61176 R28 2.58034 -0.00270 -0.00269 0.00322 0.00052 2.58086 R29 2.48066 0.00204 0.00260 -0.00124 0.00136 2.48202 R30 1.91566 -0.00135 -0.00070 -0.00070 -0.00139 1.91427 R31 1.91397 -0.00198 -0.00148 -0.00060 -0.00208 1.91189 R32 2.54628 -0.00039 0.00073 0.00018 0.00091 2.54719 R33 2.07097 -0.00047 -0.00093 -0.00033 -0.00126 2.06971 R34 2.88866 0.00158 0.00181 0.00238 0.00419 2.89285 R35 2.65161 0.00311 0.00135 0.00363 0.00499 2.65659 R36 2.07186 -0.00083 -0.00035 -0.00099 -0.00134 2.07052 R37 2.06279 -0.00002 -0.00013 -0.00014 -0.00027 2.06252 R38 3.22445 0.00152 0.00271 0.00043 0.00314 3.22759 R39 3.92168 0.00108 0.01191 0.00075 0.01266 3.93434 R40 3.94009 0.00305 0.01293 -0.00095 0.01198 3.95208 R41 3.95960 0.00026 0.00230 -0.00146 0.00082 3.96042 R42 1.92841 0.00029 -0.00101 0.00135 0.00034 1.92875 R43 1.92996 -0.00061 -0.00090 0.00009 -0.00080 1.92916 R44 2.02647 -0.00080 -0.00897 -0.01050 -0.01947 2.00700 R45 1.92965 -0.00043 -0.00173 0.00094 -0.00079 1.92886 R46 1.95759 0.00170 0.00139 -0.00043 0.00096 1.95855 R47 1.93294 -0.00047 -0.00022 -0.00058 -0.00080 1.93214 R48 1.92747 0.00015 0.00000 0.00033 0.00034 1.92780 R49 2.01329 -0.00749 -0.00079 0.00012 -0.00067 2.01262 R50 1.92777 0.00076 0.00130 -0.00015 0.00116 1.92893 R51 2.84009 0.00092 0.00062 -0.00003 0.00060 2.84069 R52 2.83754 0.00049 0.00068 0.00032 0.00099 2.83853 R53 3.12519 -0.00056 -0.00183 -0.00009 -0.00192 3.12327 R54 2.68106 0.00061 0.00182 -0.00023 0.00158 2.68265 R55 2.07187 -0.00013 -0.00049 0.00007 -0.00042 2.07144 R56 2.07768 0.00017 0.00002 0.00013 0.00015 2.07784 R57 2.07108 -0.00038 -0.00093 -0.00029 -0.00122 2.06986 R58 2.70622 0.00088 0.00174 0.00071 0.00246 2.70867 R59 2.06455 -0.00038 -0.00028 -0.00062 -0.00089 2.06366 R60 2.07579 -0.00022 -0.00106 0.00005 -0.00101 2.07478 R61 2.06915 -0.00003 -0.00076 0.00033 -0.00043 2.06872 A1 2.13513 -0.00097 -0.00590 0.00018 -0.00572 2.12941 A2 1.97237 -0.00049 -0.00091 -0.00082 -0.00173 1.97064 A3 1.94104 0.00018 0.00652 -0.00390 0.00263 1.94366 A4 1.80229 0.00432 0.00373 0.00282 0.00655 1.80884 A5 1.81207 -0.00160 0.00015 -0.00071 -0.00056 1.81151 A6 1.75716 -0.00152 -0.00342 0.00336 -0.00007 1.75710 A7 2.02514 0.00135 -0.01503 0.00094 -0.01408 2.01105 A8 1.89331 -0.00150 -0.00996 0.00426 -0.00573 1.88759 A9 1.91579 0.00107 -0.00681 -0.00183 -0.00860 1.90718 A10 1.99359 -0.00090 0.01351 -0.00042 0.01308 2.00667 A11 1.89351 0.00043 0.00684 -0.00060 0.00626 1.89977 A12 1.88885 -0.00101 -0.00318 0.00170 -0.00151 1.88734 A13 1.87651 0.00197 -0.00024 -0.00316 -0.00339 1.87312 A14 1.84335 0.00122 -0.00091 -0.00383 -0.00474 1.83862 A15 1.95356 -0.00751 -0.00286 0.00632 0.00345 1.95701 A16 2.08456 0.00534 0.00221 -0.00104 0.00117 2.08573 A17 1.85110 0.00198 0.00362 -0.00517 -0.00155 1.84955 A18 1.87576 -0.00247 0.00116 0.00172 0.00288 1.87864 A19 1.84210 0.00134 -0.00265 0.00116 -0.00148 1.84062 A20 1.93923 0.00019 0.00304 0.00180 0.00487 1.94410 A21 1.95590 0.00002 0.00204 -0.00402 -0.00199 1.95391 A22 1.84604 -0.00368 -0.00719 -0.00131 -0.00849 1.83754 A23 1.89045 0.00064 -0.00569 -0.00075 -0.00640 1.88405 A24 1.84273 0.00586 0.00564 -0.00008 0.00552 1.84825 A25 1.99080 0.00104 0.00019 0.00067 0.00081 1.99161 A26 1.93254 -0.00435 0.00482 0.00556 0.01037 1.94291 A27 2.07502 -0.01641 -0.01046 -0.00307 -0.01362 2.06140 A28 2.30592 0.01691 0.01194 -0.00034 0.01138 2.31730 A29 1.87681 -0.00047 -0.00393 -0.00190 -0.00603 1.87078 A30 2.13134 -0.00271 -0.00219 0.00098 -0.00121 2.13013 A31 1.95400 0.00450 0.00337 0.00193 0.00524 1.95924 A32 2.18950 -0.00165 -0.00075 -0.00173 -0.00248 2.18701 A33 1.85111 -0.00059 -0.00197 -0.00072 -0.00270 1.84841 A34 2.02440 -0.01508 -0.02163 -0.00146 -0.02301 2.00139 A35 2.39833 0.01579 0.02392 0.00133 0.02521 2.42353 A36 2.30043 0.00032 -0.00763 -0.00054 -0.00816 2.29226 A37 1.88980 -0.00141 0.00142 -0.00047 0.00084 1.89064 A38 2.08310 0.00099 0.00475 -0.00020 0.00453 2.08763 A39 2.25490 0.00018 -0.00244 0.00123 -0.00121 2.25369 A40 1.92986 -0.00070 -0.00031 -0.00182 -0.00214 1.92772 A41 2.09732 0.00052 0.00270 0.00087 0.00358 2.10090 A42 1.99200 0.00001 0.00353 0.00009 0.00366 1.99566 A43 2.18926 0.00019 -0.00196 0.00067 -0.00126 2.18800 A44 2.10070 -0.00020 -0.00089 -0.00092 -0.00178 2.09892 A45 2.04554 -0.00060 -0.00094 -0.00166 -0.00262 2.04292 A46 2.15030 0.00091 0.00106 0.00114 0.00217 2.15247 A47 2.08702 -0.00032 -0.00014 0.00027 0.00011 2.08713 A48 2.00300 -0.00081 -0.00907 -0.00165 -0.01076 1.99224 A49 2.09674 -0.00029 -0.00674 -0.00247 -0.00925 2.08750 A50 2.00902 0.00099 -0.00297 -0.00035 -0.00337 2.00564 A51 1.98639 -0.00091 0.00084 -0.00091 -0.00009 1.98630 A52 1.85273 -0.00202 0.00114 0.00122 0.00231 1.85504 A53 2.21245 0.00248 0.00283 -0.00192 0.00099 2.21343 A54 2.21783 -0.00048 -0.00423 0.00093 -0.00326 2.21458 A55 1.93880 0.00097 0.00117 0.00034 0.00151 1.94031 A56 1.80752 -0.00207 -0.00098 -0.00093 -0.00188 1.80564 A57 1.92594 0.00113 0.00108 0.00533 0.00640 1.93233 A58 1.97689 -0.00090 -0.00065 -0.00024 -0.00090 1.97599 A59 1.93861 -0.00060 0.00152 -0.00240 -0.00089 1.93772 A60 1.87099 0.00145 -0.00239 -0.00183 -0.00422 1.86677 A61 1.80001 0.00043 -0.00126 0.00170 0.00048 1.80049 A62 1.92602 -0.00051 -0.00177 0.00238 0.00063 1.92665 A63 1.95893 0.00081 0.00722 -0.00169 0.00553 1.96446 A64 1.93967 -0.00283 -0.00797 0.00164 -0.00631 1.93335 A65 1.93526 0.00215 0.00473 -0.00238 0.00234 1.93760 A66 1.90287 -0.00009 -0.00116 -0.00144 -0.00261 1.90026 A67 1.98234 0.00310 0.00435 0.00074 0.00509 1.98742 A68 1.54545 -0.00176 0.00237 0.00056 0.00287 1.54831 A69 1.57639 0.00057 -0.00687 -0.00184 -0.00861 1.56779 A70 1.50579 -0.00391 -0.00575 0.00139 -0.00445 1.50134 A71 1.66279 0.00497 0.01393 0.00006 0.01412 1.67691 A72 1.96035 0.00063 0.00699 -0.00086 0.00610 1.96645 A73 1.98000 0.00124 -0.00579 -0.00011 -0.00585 1.97415 A74 1.80778 -0.00307 -0.00659 0.00791 0.00135 1.80913 A75 1.87149 -0.00093 0.00107 -0.00335 -0.00229 1.86921 A76 1.91236 0.00187 0.01207 -0.00475 0.00727 1.91962 A77 1.93180 0.00034 -0.00760 0.00126 -0.00623 1.92557 A78 2.01092 -0.00157 -0.01458 0.00621 -0.00834 2.00258 A79 1.85793 0.00010 -0.00686 0.00822 0.00138 1.85931 A80 1.93319 0.00114 0.02088 -0.01591 0.00488 1.93807 A81 1.87051 0.00086 0.00949 -0.00283 0.00682 1.87733 A82 1.87720 0.00019 0.00252 0.00036 0.00282 1.88001 A83 1.91182 -0.00075 -0.01230 0.00458 -0.00786 1.90397 A84 2.04559 -0.00197 -0.01561 -0.01138 -0.02676 2.01883 A85 1.72195 -0.00119 -0.01249 0.00424 -0.00854 1.71341 A86 2.01545 0.00191 0.02131 0.00399 0.02544 2.04088 A87 1.88548 0.00156 0.00178 -0.00215 -0.00061 1.88487 A88 1.87313 -0.00040 -0.00182 0.00330 0.00167 1.87480 A89 1.91084 0.00025 0.00648 0.00232 0.00850 1.91934 A90 1.87757 0.00111 0.00370 -0.00009 0.00362 1.88119 A91 1.84604 0.00073 -0.00065 0.00007 -0.00057 1.84546 A92 1.64729 -0.00103 -0.00194 0.00004 -0.00191 1.64538 A93 2.14383 -0.00114 -0.00473 0.00221 -0.00253 2.14131 A94 1.92228 -0.00016 -0.00060 -0.00044 -0.00105 1.92123 A95 1.95563 0.00064 0.00494 -0.00217 0.00278 1.95840 A96 2.04510 0.00042 -0.00024 0.00251 0.00227 2.04737 A97 1.87144 0.00018 -0.00143 0.00101 -0.00041 1.87102 A98 1.94603 -0.00023 0.00009 -0.00058 -0.00049 1.94554 A99 1.94357 -0.00040 -0.00249 0.00066 -0.00184 1.94173 A100 1.89243 0.00000 -0.00018 -0.00023 -0.00041 1.89203 A101 1.91688 0.00005 0.00146 0.00013 0.00160 1.91848 A102 1.89284 0.00040 0.00256 -0.00097 0.00159 1.89443 A103 2.07507 0.00173 0.00868 -0.00261 0.00607 2.08114 A104 1.94126 -0.00041 -0.00268 0.00014 -0.00254 1.93872 A105 1.91827 0.00044 0.00139 -0.00092 0.00047 1.91874 A106 1.88399 -0.00024 -0.00296 0.00162 -0.00134 1.88265 A107 1.89621 0.00012 0.00252 -0.00086 0.00166 1.89787 A108 1.92073 0.00018 0.00112 0.00010 0.00122 1.92195 A109 1.90314 -0.00008 0.00063 -0.00007 0.00056 1.90370 A110 3.23918 0.00554 0.00706 -0.00178 0.00552 3.24470 A111 3.16858 0.00106 0.00819 0.00145 0.00967 3.17825 A112 2.86503 -0.00217 -0.00861 -0.00956 -0.01822 2.84681 A113 3.11890 0.00083 -0.01083 0.00059 -0.01019 3.10871 D1 0.81509 0.00017 0.01905 -0.04473 -0.02568 0.78941 D2 -3.12596 0.00207 0.01369 -0.04279 -0.02911 3.12812 D3 -1.25648 0.00107 0.01380 -0.04176 -0.02795 -1.28444 D4 0.01879 -0.00069 0.01247 -0.02407 -0.01161 0.00719 D5 -2.30846 0.00166 0.01532 -0.02101 -0.00569 -2.31415 D6 2.11302 -0.00203 0.01238 -0.02487 -0.01249 2.10052 D7 0.88384 -0.00087 0.01675 -0.01484 0.00188 0.88572 D8 -1.18239 -0.00112 0.01813 -0.01558 0.00256 -1.17983 D9 2.99205 -0.00384 0.01424 -0.00986 0.00438 2.99643 D10 -3.08936 0.00360 0.00913 0.00953 0.01865 -3.07071 D11 -1.08269 0.00292 0.01148 0.00433 0.01579 -1.06690 D12 1.08119 0.00232 0.00687 0.01111 0.01797 1.09916 D13 -0.97867 0.00037 0.00288 0.01593 0.01881 -0.95986 D14 1.02799 -0.00031 0.00523 0.01073 0.01596 1.04395 D15 -3.09131 -0.00091 0.00062 0.01750 0.01814 -3.07317 D16 1.06341 0.00139 0.00913 0.01444 0.02358 1.08699 D17 3.07007 0.00071 0.01148 0.00924 0.02073 3.09080 D18 -1.04923 0.00011 0.00687 0.01602 0.02291 -1.02633 D19 2.13898 0.00124 0.00543 0.00269 0.00811 2.14709 D20 -2.14229 0.00006 0.00498 -0.00167 0.00331 -2.13898 D21 -0.15518 -0.00129 0.00668 -0.00145 0.00524 -0.14994 D22 0.32224 0.00318 0.00765 -0.01235 -0.00471 0.31753 D23 -1.80543 0.00499 0.00840 -0.01168 -0.00328 -1.80872 D24 2.48022 0.00390 0.01119 -0.01141 -0.00021 2.48001 D25 -1.77411 -0.00008 0.00637 -0.00794 -0.00157 -1.77568 D26 2.38141 0.00173 0.00712 -0.00726 -0.00014 2.38126 D27 0.38388 0.00064 0.00991 -0.00699 0.00292 0.38680 D28 2.53916 -0.00186 0.00298 -0.00335 -0.00038 2.53879 D29 0.41149 -0.00005 0.00373 -0.00268 0.00105 0.41254 D30 -1.58604 -0.00114 0.00652 -0.00241 0.00412 -1.58192 D31 2.04184 0.00345 -0.01691 0.00195 -0.01495 2.02689 D32 -2.24192 0.00832 -0.01336 -0.00089 -0.01424 -2.25616 D33 -0.16950 0.00161 -0.01434 0.00452 -0.00982 -0.17933 D34 0.95268 -0.00087 -0.02051 -0.00058 -0.02108 0.93161 D35 -1.91531 -0.00015 -0.00675 0.02789 0.02113 -1.89419 D36 3.02868 0.00021 -0.01894 -0.00583 -0.02477 3.00391 D37 0.16069 0.00093 -0.00518 0.02264 0.01743 0.17812 D38 -1.09159 0.00269 -0.01212 -0.00179 -0.01389 -1.10548 D39 2.32360 0.00341 0.00163 0.02668 0.02831 2.35191 D40 0.42496 -0.00124 0.01591 -0.00590 0.01002 0.43499 D41 -1.64814 0.00206 0.02668 -0.00987 0.01682 -1.63132 D42 2.50880 0.00198 0.02443 -0.00856 0.01589 2.52468 D43 -1.76601 -0.00253 0.01754 -0.00052 0.01704 -1.74898 D44 2.44407 0.00077 0.02832 -0.00449 0.02383 2.46790 D45 0.31782 0.00069 0.02607 -0.00317 0.02290 0.34072 D46 2.44173 -0.00767 0.00661 -0.00486 0.00175 2.44349 D47 0.36863 -0.00437 0.01739 -0.00883 0.00855 0.37718 D48 -1.75762 -0.00445 0.01514 -0.00752 0.00761 -1.75000 D49 0.06845 -0.00156 0.00753 0.01021 0.01759 0.08604 D50 -2.94165 -0.00258 0.00412 0.00106 0.00495 -2.93671 D51 2.99828 0.00121 -0.00022 -0.01154 -0.01161 2.98667 D52 -0.01182 0.00018 -0.00363 -0.02069 -0.02426 -0.03608 D53 2.88713 -0.00278 -0.00866 -0.00278 -0.01159 2.87554 D54 -0.23555 -0.00222 0.00169 -0.01558 -0.01406 -0.24961 D55 -0.00374 0.00016 0.00511 0.02348 0.02852 0.02478 D56 -3.12643 0.00073 0.01546 0.01068 0.02606 -3.10037 D57 0.02223 -0.00045 0.00052 0.00868 0.00918 0.03141 D58 3.04306 0.00179 0.00484 0.00338 0.00841 3.05147 D59 -2.98262 -0.00145 -0.00291 -0.00110 -0.00411 -2.98673 D60 0.03821 0.00080 0.00141 -0.00639 -0.00487 0.03333 D61 2.96196 -0.00010 -0.00745 -0.00300 -0.01044 2.95152 D62 -0.02390 0.00061 0.00278 0.00654 0.00937 -0.01454 D63 -0.01891 0.00088 -0.00736 0.00442 -0.00292 -0.02183 D64 -3.00478 0.00159 0.00287 0.01397 0.01689 -2.98789 D65 0.90679 0.00023 0.00651 0.00177 0.00831 0.91510 D66 -2.26397 0.00070 -0.00633 0.00175 -0.00457 -2.26853 D67 -2.40673 0.00043 0.00807 -0.00610 0.00208 -2.40465 D68 0.70570 0.00090 -0.00476 -0.00612 -0.01079 0.69491 D69 -1.97894 0.00061 0.03795 0.06427 0.10184 -1.87710 D70 -0.04203 0.00039 0.02680 0.05881 0.08564 0.04361 D71 1.93668 -0.00128 0.03083 0.06795 0.09922 2.03590 D72 0.87121 -0.00008 0.03241 0.04792 0.07983 0.95104 D73 2.80812 -0.00030 0.02127 0.04247 0.06363 2.87175 D74 -1.49636 -0.00196 0.02530 0.05160 0.07721 -1.41914 D75 -0.02837 0.00108 0.01140 0.01490 0.02634 -0.00203 D76 -3.11870 0.00097 0.01225 0.00825 0.02057 -3.09813 D77 2.94344 0.00013 -0.00018 0.00446 0.00426 2.94770 D78 -0.14689 0.00002 0.00067 -0.00218 -0.00151 -0.14840 D79 0.01706 -0.00049 -0.00488 -0.01863 -0.02357 -0.00650 D80 3.13967 -0.00102 -0.01510 -0.00582 -0.02104 3.11863 D81 -2.99150 0.00015 0.00522 -0.01045 -0.00520 -2.99670 D82 0.13111 -0.00038 -0.00500 0.00236 -0.00267 0.12844 D83 -3.10142 0.00021 0.02031 0.00133 0.02163 -3.07979 D84 0.09369 0.00028 0.00117 0.00477 0.00595 0.09964 D85 0.08612 0.00012 0.02124 -0.00465 0.01658 0.10270 D86 -3.00195 0.00019 0.00210 -0.00121 0.00090 -3.00105 D87 -3.11418 0.00003 0.00111 0.00337 0.00447 -3.10971 D88 0.00002 -0.00026 -0.00017 -0.00733 -0.00752 -0.00750 D89 0.08402 0.00010 -0.01920 0.00697 -0.01223 0.07179 D90 -3.08497 -0.00019 -0.02047 -0.00373 -0.02421 -3.10918 D91 -2.96324 -0.00027 -0.01447 -0.00358 -0.01806 -2.98130 D92 -0.45152 -0.00011 -0.04431 -0.01084 -0.05513 -0.50666 D93 0.20471 -0.00001 -0.01326 0.00670 -0.00658 0.19813 D94 2.71642 0.00015 -0.04310 -0.00056 -0.04366 2.67277 D95 -0.03789 -0.00008 -0.00327 0.00615 0.00288 -0.03501 D96 3.07569 -0.00038 -0.00459 -0.00482 -0.00943 3.06625 D97 3.09043 -0.00020 -0.00613 0.01137 0.00524 3.09567 D98 -0.02840 0.00049 0.00619 -0.00403 0.00221 -0.02618 D99 -0.49543 0.00135 -0.01259 0.00502 -0.00756 -0.50299 D100 1.56816 -0.00035 -0.01906 0.00954 -0.00953 1.55863 D101 -2.59556 -0.00092 -0.02275 0.00721 -0.01553 -2.61109 D102 -2.59743 0.00196 -0.01304 0.00533 -0.00771 -2.60514 D103 -0.53384 0.00027 -0.01951 0.00985 -0.00967 -0.54351 D104 1.58563 -0.00030 -0.02320 0.00752 -0.01568 1.56995 D105 1.54115 0.00227 -0.01285 0.00983 -0.00301 1.53814 D106 -2.67845 0.00058 -0.01932 0.01435 -0.00497 -2.68342 D107 -0.55898 0.00001 -0.02300 0.01202 -0.01098 -0.56996 D108 -1.17774 -0.00101 0.00421 0.00124 0.00545 -1.17229 D109 0.98036 0.00062 0.00755 0.00377 0.01132 0.99168 D110 -3.13469 0.00010 0.00609 0.00070 0.00679 -3.12790 D111 1.71012 0.00005 0.01745 0.00599 0.02344 1.73356 D112 -0.60904 0.00021 0.02131 0.00324 0.02454 -0.58450 D113 -2.60545 -0.00026 0.01687 0.00551 0.02238 -2.58307 D114 0.25058 0.00116 -0.01820 -0.01644 -0.03466 0.21592 D115 2.37648 0.00135 -0.01583 -0.02161 -0.03744 2.33903 D116 -1.81138 0.00045 -0.03209 -0.01507 -0.04719 -1.85857 D117 3.11338 -0.00107 -0.02801 -0.02591 -0.05394 3.05944 D118 -1.04391 -0.00088 -0.02564 -0.03108 -0.05672 -1.10063 D119 1.05142 -0.00178 -0.04190 -0.02454 -0.06647 0.98495 D120 -2.63477 -0.00011 0.00595 -0.01455 -0.00853 -2.64330 D121 -0.57265 0.00035 0.00098 -0.00883 -0.00791 -0.58056 D122 1.49977 -0.00025 -0.00786 -0.00715 -0.01494 1.48483 D123 -0.52108 0.00009 0.00340 -0.01990 -0.01642 -0.53750 D124 1.54104 0.00055 -0.00157 -0.01417 -0.01580 1.52524 D125 -2.66973 -0.00004 -0.01041 -0.01249 -0.02283 -2.69256 D126 1.58330 -0.00053 -0.01052 -0.01305 -0.02354 1.55975 D127 -2.63777 -0.00007 -0.01549 -0.00732 -0.02292 -2.66069 D128 -0.56535 -0.00066 -0.02433 -0.00564 -0.02995 -0.59530 D129 -2.89744 -0.00103 0.01880 0.00163 0.02040 -2.87703 D130 -0.82674 -0.00081 0.01747 0.00750 0.02495 -0.80178 D131 1.25032 -0.00103 0.00988 0.00919 0.01901 1.26933 D132 0.52072 0.00114 0.02741 0.01119 0.03862 0.55934 D133 2.59142 0.00136 0.02608 0.01706 0.04317 2.63459 D134 -1.61471 0.00114 0.01849 0.01876 0.03723 -1.57748 D135 -2.98666 0.00087 0.03150 0.06143 0.09322 -2.89344 D136 -0.97102 0.00115 0.01973 0.05687 0.07664 -0.89438 D137 1.06239 0.00149 0.02836 0.06382 0.09199 1.15438 D138 0.17763 0.00004 0.04233 0.06084 0.10341 0.28103 D139 2.19327 0.00032 0.03056 0.05628 0.08683 2.28010 D140 -2.05651 0.00067 0.03919 0.06323 0.10217 -1.95433 D141 -2.50951 0.00011 0.00004 0.03267 0.03272 -2.47680 D142 -0.58040 0.00085 0.00312 0.03250 0.03562 -0.54478 D143 1.87173 -0.00037 0.00056 0.03305 0.03361 1.90534 D144 2.90364 0.00002 0.02439 -0.00860 0.01579 2.91943 D145 -1.31056 0.00000 0.02335 -0.00859 0.01476 -1.29580 D146 0.80627 0.00008 0.02495 -0.00978 0.01517 0.82144 D147 -0.36980 -0.00011 -0.00850 0.01651 0.00801 -0.36179 D148 1.73089 0.00007 -0.00616 0.01492 0.00875 1.73964 D149 -2.47854 0.00008 -0.00636 0.01527 0.00891 -2.46963 Item Value Threshold Converged? Maximum Force 0.016912 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.351058 0.001800 NO RMS Displacement 0.046648 0.001200 NO Predicted change in Energy=-1.981981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:36:31 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.135537 14.160981 -0.053508 2 8 0 21.508731 13.778252 -0.460956 3 8 0 19.411884 13.477230 1.124521 4 8 0 19.988509 15.785848 0.284869 5 6 0 20.614640 16.681870 -0.682494 6 1 0 20.271119 16.397078 -1.684026 7 1 0 21.700572 16.562948 -0.634399 8 6 0 20.311310 18.158806 -0.479991 9 1 0 20.790307 18.671313 -1.321868 10 8 0 18.879781 18.448747 -0.593270 11 6 0 18.391755 19.063923 0.561656 12 1 0 18.034602 20.078555 0.364610 13 7 0 17.178230 18.268952 0.951106 14 6 0 17.311689 16.932303 1.093250 15 1 0 18.277306 16.436352 1.012061 16 7 0 16.139820 16.317818 1.190704 17 6 0 15.177648 17.311165 1.065334 18 6 0 13.767141 17.236903 0.887553 19 8 0 13.042773 16.237349 0.798059 20 7 0 13.217566 18.531377 0.755132 21 1 0 12.205786 18.550677 0.681773 22 6 0 13.943845 19.704801 0.679337 23 7 0 13.235449 20.869136 0.591438 24 1 0 13.801923 21.684754 0.391399 25 1 0 12.322433 20.867000 0.155557 26 7 0 15.255585 19.746218 0.731395 27 6 0 15.831399 18.540484 0.908925 28 6 0 20.774088 18.862474 0.823885 29 1 0 21.554669 18.284268 1.329779 30 6 0 19.485279 18.980941 1.641433 31 1 0 19.338319 18.092851 2.266088 32 1 0 19.508281 19.863831 2.282691 33 8 0 21.210578 20.171377 0.554547 34 78 0 16.248106 14.276515 1.241989 35 7 0 17.622028 14.435379 2.798160 36 7 0 14.800283 14.168198 -0.263274 37 7 0 16.939045 12.309598 1.027360 38 1 0 16.672612 11.839562 0.162036 39 1 0 17.982034 12.519867 0.979907 40 1 0 16.747813 11.665888 1.796116 41 1 0 14.375598 13.247660 -0.382030 42 1 0 14.047038 14.827995 0.004043 43 1 0 15.187626 14.450993 -1.166261 44 1 0 17.668254 15.377753 3.187424 45 1 0 17.425440 13.800033 3.572666 46 1 0 18.547843 14.185333 2.341747 47 15 0 22.640456 20.245279 -0.376657 48 8 0 22.246379 20.510602 -1.802839 49 8 0 23.454455 19.050576 0.031202 50 8 0 23.177236 21.638452 0.332261 51 6 0 23.824996 22.586322 -0.502727 52 1 0 23.902526 23.520049 0.066230 53 1 0 24.839439 22.258616 -0.772008 54 1 0 23.257907 22.756775 -1.424187 55 8 0 19.066124 14.011561 -1.315597 56 6 0 19.542540 13.549384 -2.586015 57 1 0 20.621905 13.689217 -2.675278 58 1 0 19.314003 12.482212 -2.705854 59 1 0 19.023656 14.116114 -3.365750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1234733 0.0607914 0.0442368 Leave Link 202 at Mon Dec 8 19:36:31 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4688.7777034326 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:36:31 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= 19306 NPrTT= 120500 LenC2= 15215 LenP2D= 50385. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.50D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 565 566 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:36:31 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:36:31 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.016517 -0.011107 0.022613 Rot= 1.000000 0.000167 -0.000099 -0.000081 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.015490 0.016362 0.046912 Rot= 1.000000 0.000294 -0.000446 0.000324 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.44D-01 Max alpha theta= 1.955 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:36:32 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46712457969 DIIS: error= 2.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46712457969 IErMin= 1 ErrMin= 2.44D-03 ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 3.62D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 67.245 Goal= None Shift= 0.000 GapD= 67.245 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.95D-04 MaxDP=1.12D-02 OVMax= 1.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 1.00D+00 E= -2465.47318602750 Delta-E= -0.006061447807 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47318602750 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 3.62D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.347D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.103D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=4.38D-03 DE=-6.06D-03 OVMax= 3.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.28D-05 CP: 1.00D+00 1.04D+00 E= -2465.47307747612 Delta-E= 0.000108551380 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47318602750 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 Coeff-Com: -0.471D-01 0.672D+00 0.375D+00 Coeff-En: 0.000D+00 0.666D+00 0.334D+00 Coeff: -0.144D-01 0.668D+00 0.346D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=3.02D-03 DE= 1.09D-04 OVMax= 2.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.56D-06 CP: 1.00D+00 1.06D+00 4.34D-01 E= -2465.47329990836 Delta-E= -0.000222432240 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47329990836 IErMin= 4 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.167D+00 0.105D+00 0.742D+00 Coeff: -0.144D-01 0.167D+00 0.105D+00 0.742D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=1.92D-04 DE=-2.22D-04 OVMax= 3.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.07D+00 4.47D-01 8.66D-01 E= -2465.47330043946 Delta-E= -0.000000531099 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47330043946 IErMin= 4 ErrMin= 2.86D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.437D-01 0.313D-01 0.469D+00 0.461D+00 Coeff: -0.469D-02 0.437D-01 0.313D-01 0.469D+00 0.461D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.52D-04 DE=-5.31D-07 OVMax= 2.32D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.07D+00 4.46D-01 9.42D-01 5.68D-01 E= -2465.47330128731 Delta-E= -0.000000847849 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47330128731 IErMin= 6 ErrMin= 6.49D-06 ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-03 0.246D-02 0.382D-02 0.166D+00 0.248D+00 0.580D+00 Coeff: -0.807D-03 0.246D-02 0.382D-02 0.166D+00 0.248D+00 0.580D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=6.58D-05 DE=-8.48D-07 OVMax= 9.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-07 CP: 1.00D+00 1.07D+00 4.48D-01 9.52D-01 6.41D-01 CP: 6.09D-01 E= -2465.47330133109 Delta-E= -0.000000043778 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47330133109 IErMin= 7 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 6.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.570D-02-0.250D-02 0.405D-01 0.983D-01 0.404D+00 Coeff-Com: 0.466D+00 Coeff: 0.188D-03-0.570D-02-0.250D-02 0.405D-01 0.983D-01 0.404D+00 Coeff: 0.466D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=2.55D-05 DE=-4.38D-08 OVMax= 3.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.07D+00 4.48D-01 9.57D-01 6.36D-01 CP: 7.28D-01 5.70D-01 E= -2465.47330135029 Delta-E= -0.000000019207 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47330135029 IErMin= 8 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.311D-02-0.150D-02 0.973D-02 0.337D-01 0.165D+00 Coeff-Com: 0.228D+00 0.568D+00 Coeff: 0.145D-03-0.311D-02-0.150D-02 0.973D-02 0.337D-01 0.165D+00 Coeff: 0.228D+00 0.568D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=4.45D-06 DE=-1.92D-08 OVMax= 7.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.07D+00 4.48D-01 9.57D-01 6.40D-01 CP: 7.32D-01 6.15D-01 8.25D-01 E= -2465.47330135098 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47330135098 IErMin= 9 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-04-0.961D-03-0.483D-03-0.124D-03 0.497D-02 0.349D-01 Coeff-Com: 0.600D-01 0.330D+00 0.571D+00 Coeff: 0.562D-04-0.961D-03-0.483D-03-0.124D-03 0.497D-02 0.349D-01 Coeff: 0.600D-01 0.330D+00 0.571D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.35D-06 DE=-6.88D-10 OVMax= 3.11D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.07D+00 4.48D-01 9.57D-01 6.41D-01 CP: 7.40D-01 6.21D-01 9.45D-01 8.05D-01 E= -2465.47330135106 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47330135106 IErMin=10 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-05 0.445D-04 0.854D-05-0.204D-02-0.365D-02-0.111D-01 Coeff-Com: -0.807D-02 0.927D-01 0.355D+00 0.577D+00 Coeff: 0.550D-05 0.445D-04 0.854D-05-0.204D-02-0.365D-02-0.111D-01 Coeff: -0.807D-02 0.927D-01 0.355D+00 0.577D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.06D-06 DE=-8.37D-11 OVMax= 1.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.79D-09 CP: 1.00D+00 1.07D+00 4.48D-01 9.58D-01 6.41D-01 CP: 7.40D-01 6.29D-01 9.81D-01 9.23D-01 7.00D-01 E= -2465.47330135109 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47330135109 IErMin=11 ErrMin= 6.98D-08 ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-05 0.173D-03 0.770D-04-0.114D-02-0.287D-02-0.118D-01 Coeff-Com: -0.139D-01 0.230D-02 0.117D+00 0.336D+00 0.574D+00 Coeff: -0.507D-05 0.173D-03 0.770D-04-0.114D-02-0.287D-02-0.118D-01 Coeff: -0.139D-01 0.230D-02 0.117D+00 0.336D+00 0.574D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=3.85D-07 DE=-2.18D-11 OVMax= 6.73D-07 SCF Done: E(RB3LYP) = -2465.47330135 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0386 KE= 2.373827948284D+03 PE=-1.514630060963D+04 EE= 5.618221656566D+03 Leave Link 502 at Mon Dec 8 19:37:02 2025, MaxMem= 4026531840 cpu: 729.2 elap: 30.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:37:02 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= 19306 NPrTT= 120500 LenC2= 15215 LenP2D= 50385. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:37:03 2025, MaxMem= 4026531840 cpu: 8.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:37:03 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:37:12 2025, MaxMem= 4026531840 cpu: 217.8 elap: 9.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26774548D+01-4.24645046D+00 1.91547717D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002406892 0.001599016 0.001195650 2 8 0.000734925 -0.000238028 -0.000124955 3 8 -0.001056336 0.000623539 0.002415071 4 8 0.000287987 -0.000493930 -0.000898434 5 6 -0.000434379 -0.000764428 -0.000267413 6 1 -0.000183516 -0.000060340 0.000461802 7 1 0.000313260 -0.000035616 0.000065630 8 6 0.000258770 0.001271961 -0.000602591 9 1 0.000217888 0.000102191 0.000163654 10 8 0.000909907 -0.000415127 -0.000024577 11 6 -0.000055214 0.000681228 -0.000144782 12 1 -0.000006474 -0.000031404 0.000017643 13 7 0.000189860 -0.000879119 -0.000528524 14 6 -0.000105049 -0.000925111 0.000832709 15 1 -0.000135261 0.000390911 -0.000008033 16 7 -0.001608245 0.000478083 0.000532127 17 6 0.000362839 0.000777312 -0.000791077 18 6 0.000592250 -0.000132781 -0.000459537 19 8 -0.000013882 -0.000579634 0.000031851 20 7 -0.000214892 0.000077942 -0.000032542 21 1 -0.000020961 0.000003062 -0.000020112 22 6 -0.001489534 0.001239893 0.000335611 23 7 0.000315111 -0.000571695 -0.001088167 24 1 0.000076976 -0.000413858 0.000316743 25 1 0.000354674 -0.000241122 0.000593908 26 7 0.000843190 -0.000033820 0.000069139 27 6 0.000004958 0.000703458 0.000847631 28 6 0.000121545 -0.000702560 -0.000180079 29 1 -0.000148734 0.000039510 0.000001510 30 6 -0.000935660 0.000344463 0.000016850 31 1 0.000096937 0.000013674 -0.000014060 32 1 0.000089014 -0.000086252 0.000074403 33 8 -0.000180471 -0.000054613 0.000569273 34 78 0.001079865 -0.001147279 -0.000559636 35 7 0.000933679 0.000956946 -0.000624147 36 7 -0.000398590 -0.000290284 -0.001373870 37 7 0.001718076 0.000388459 0.001892699 38 1 -0.000098509 0.000701743 -0.000179906 39 1 -0.000997975 -0.000910271 -0.001570419 40 1 0.000094650 -0.000436183 0.000064939 41 1 0.000639450 -0.000062894 0.000323199 42 1 -0.000413434 0.000765934 0.000324840 43 1 -0.000395806 0.000153091 0.000056415 44 1 -0.000261742 -0.000033646 0.000158595 45 1 0.000571813 -0.000066397 -0.000100787 46 1 0.000544205 -0.001669089 -0.001080697 47 15 0.000118698 0.000834701 0.000145993 48 8 0.000165028 -0.000400113 -0.000203505 49 8 -0.000028256 -0.000088121 -0.000179671 50 8 0.000123235 -0.000507795 -0.000044883 51 6 0.000057769 0.000369906 -0.000269889 52 1 -0.000062012 -0.000015817 -0.000009837 53 1 0.000021001 -0.000024177 0.000051322 54 1 0.000007893 -0.000011009 0.000096663 55 8 -0.000204798 -0.000368823 0.000147964 56 6 0.000082700 0.000091338 -0.000440871 57 1 -0.000066448 -0.000018476 0.000095244 58 1 0.000015907 0.000055677 -0.000047336 59 1 -0.000020985 0.000045774 -0.000028745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415071 RMS 0.000624881 Leave Link 716 at Mon Dec 8 19:37:12 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018013955 RMS 0.002366020 Search for a local minimum. Step number 43 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23660D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 42 41 43 DE= -2.13D-04 DEPred=-1.98D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.5190D+00 7.3686D-01 Trust test= 1.07D+00 RLast= 2.46D-01 DXMaxT set to 9.03D-01 ITU= 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00166 0.00285 0.00462 0.00542 Eigenvalues --- 0.00640 0.00652 0.00749 0.00883 0.00985 Eigenvalues --- 0.01186 0.01285 0.01402 0.01610 0.01702 Eigenvalues --- 0.01808 0.01825 0.01943 0.02101 0.02239 Eigenvalues --- 0.02386 0.02459 0.02601 0.02695 0.02979 Eigenvalues --- 0.03140 0.03326 0.03378 0.03452 0.03533 Eigenvalues --- 0.03606 0.03656 0.03888 0.03929 0.04266 Eigenvalues --- 0.04320 0.04468 0.04814 0.05096 0.05284 Eigenvalues --- 0.05548 0.05686 0.05959 0.06181 0.06329 Eigenvalues --- 0.06803 0.06866 0.07207 0.07538 0.07673 Eigenvalues --- 0.08318 0.09146 0.09766 0.09909 0.10202 Eigenvalues --- 0.10222 0.10541 0.11724 0.11863 0.12099 Eigenvalues --- 0.12741 0.13150 0.13835 0.14059 0.14550 Eigenvalues --- 0.14906 0.15162 0.15466 0.15731 0.15801 Eigenvalues --- 0.15833 0.15841 0.15933 0.15966 0.15982 Eigenvalues --- 0.15996 0.15999 0.16002 0.16017 0.16030 Eigenvalues --- 0.16052 0.16126 0.16235 0.16469 0.16605 Eigenvalues --- 0.17311 0.17512 0.17779 0.18692 0.19026 Eigenvalues --- 0.19603 0.20404 0.20793 0.21357 0.21578 Eigenvalues --- 0.22987 0.23506 0.23582 0.24005 0.24543 Eigenvalues --- 0.24810 0.24912 0.24948 0.24977 0.25203 Eigenvalues --- 0.25279 0.25678 0.26301 0.27108 0.27188 Eigenvalues --- 0.27893 0.28755 0.29968 0.31828 0.33002 Eigenvalues --- 0.33219 0.33711 0.34019 0.34183 0.34201 Eigenvalues --- 0.34273 0.34308 0.34321 0.34388 0.34428 Eigenvalues --- 0.34463 0.34603 0.34666 0.34751 0.34893 Eigenvalues --- 0.35055 0.35488 0.36266 0.36610 0.37326 Eigenvalues --- 0.38400 0.40534 0.41172 0.41637 0.42850 Eigenvalues --- 0.42935 0.43240 0.43398 0.43452 0.43545 Eigenvalues --- 0.43623 0.43804 0.43879 0.44038 0.44301 Eigenvalues --- 0.44643 0.46909 0.47115 0.48922 0.49798 Eigenvalues --- 0.51488 0.52185 0.53133 0.54293 0.57980 Eigenvalues --- 0.62765 0.63011 0.65311 0.66119 0.66614 Eigenvalues --- 0.69078 0.75587 0.92809 1.67916 4.42270 Eigenvalues --- 24.04730 RFO step: Lambda=-4.05765528D-04 EMin= 1.17283684D-03 Quartic linear search produced a step of -0.27569. Iteration 1 RMS(Cart)= 0.06768848 RMS(Int)= 0.00078207 Iteration 2 RMS(Cart)= 0.00206876 RMS(Int)= 0.00002841 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002841 ITry= 1 IFail=0 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 9.03D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80174 0.00078 0.00021 -0.00015 0.00006 2.80180 R2 2.91468 0.00206 0.00036 -0.00179 -0.00143 2.91325 R3 3.14871 -0.00266 0.00108 -0.00334 -0.00226 3.14645 R4 3.13879 0.00035 -0.00372 0.01161 0.00789 3.14668 R5 2.75841 0.00186 -0.00042 0.00073 0.00031 2.75872 R6 2.07197 -0.00035 -0.00021 0.00026 0.00005 2.07203 R7 2.06638 0.00032 0.00014 -0.00001 0.00013 2.06651 R8 2.87484 -0.00136 0.00063 -0.00032 0.00031 2.87515 R9 2.07083 0.00002 -0.00006 0.00029 0.00022 2.07105 R10 2.76842 -0.00204 0.00036 -0.00188 -0.00151 2.76691 R11 2.93328 -0.00063 0.00018 -0.00156 -0.00138 2.93191 R12 2.63917 -0.00218 0.00077 -0.00098 -0.00021 2.63896 R13 2.06652 -0.00003 -0.00002 0.00008 0.00007 2.06659 R14 2.83855 -0.00135 -0.00033 0.00265 0.00232 2.84087 R15 2.90834 -0.00070 -0.00030 0.00005 -0.00026 2.90807 R16 2.55263 -0.00082 0.00047 -0.00087 -0.00037 2.55226 R17 2.59758 0.00012 -0.00011 0.00035 0.00025 2.59782 R18 2.05709 -0.00030 0.00015 -0.00072 -0.00057 2.05652 R19 2.50727 -0.00331 -0.00014 0.00052 0.00039 2.50765 R20 2.62409 0.00102 -0.00010 -0.00003 -0.00015 2.62393 R21 3.86414 0.00184 0.00140 0.00565 0.00705 3.87119 R22 2.69022 -0.00059 -0.00064 0.00224 0.00160 2.69182 R23 2.64769 0.00187 -0.00014 0.00112 0.00096 2.64865 R24 2.33886 0.00047 0.00085 -0.00256 -0.00171 2.33715 R25 2.66929 0.00039 -0.00072 0.00255 0.00183 2.67111 R26 1.91735 0.00002 0.00008 -0.00016 -0.00009 1.91726 R27 2.61176 0.00051 0.00048 -0.00154 -0.00106 2.61069 R28 2.58086 -0.00142 -0.00113 0.00192 0.00079 2.58165 R29 2.48202 0.00110 0.00057 -0.00058 -0.00001 2.48201 R30 1.91427 -0.00035 0.00013 -0.00074 -0.00061 1.91366 R31 1.91189 -0.00058 0.00003 -0.00070 -0.00066 1.91123 R32 2.54719 -0.00030 0.00001 -0.00029 -0.00027 2.54692 R33 2.06971 -0.00013 0.00001 -0.00022 -0.00021 2.06950 R34 2.89285 0.00001 -0.00050 0.00220 0.00169 2.89455 R35 2.65659 0.00014 -0.00088 0.00251 0.00163 2.65822 R36 2.07052 -0.00003 0.00024 -0.00055 -0.00031 2.07021 R37 2.06252 -0.00002 0.00003 -0.00021 -0.00018 2.06234 R38 3.22759 0.00057 0.00012 -0.00060 -0.00048 3.22711 R39 3.93434 -0.00011 0.00085 -0.00244 -0.00158 3.93276 R40 3.95208 0.00085 0.00141 -0.00192 -0.00050 3.95157 R41 3.96042 0.00037 0.00061 -0.00246 -0.00185 3.95857 R42 1.92875 0.00002 -0.00046 0.00159 0.00113 1.92988 R43 1.92916 -0.00015 -0.00011 0.00005 -0.00005 1.92911 R44 2.00700 0.00133 0.00209 -0.00642 -0.00433 2.00267 R45 1.92886 -0.00025 -0.00041 0.00104 0.00063 1.92950 R46 1.95855 0.00087 0.00024 0.00104 0.00128 1.95983 R47 1.93214 -0.00016 0.00014 -0.00070 -0.00056 1.93158 R48 1.92780 -0.00015 -0.00009 0.00015 0.00005 1.92786 R49 2.01262 -0.00109 -0.00010 0.00018 0.00008 2.01269 R50 1.92893 0.00031 0.00016 -0.00028 -0.00012 1.92881 R51 2.84069 0.00008 0.00006 0.00029 0.00036 2.84104 R52 2.83853 0.00000 -0.00003 0.00024 0.00021 2.83874 R53 3.12327 -0.00018 -0.00014 -0.00118 -0.00132 3.12195 R54 2.68265 0.00030 0.00023 0.00037 0.00060 2.68325 R55 2.07144 -0.00002 -0.00006 0.00008 0.00001 2.07146 R56 2.07784 0.00001 -0.00003 0.00012 0.00009 2.07792 R57 2.06986 -0.00009 -0.00000 -0.00040 -0.00040 2.06946 R58 2.70867 0.00032 -0.00004 0.00154 0.00150 2.71017 R59 2.06366 -0.00008 0.00015 -0.00070 -0.00056 2.06310 R60 2.07478 -0.00005 -0.00011 0.00010 -0.00000 2.07478 R61 2.06872 0.00005 -0.00016 0.00069 0.00053 2.06925 A1 2.12941 0.00055 -0.00058 0.00274 0.00215 2.13156 A2 1.97064 0.00043 0.00015 -0.00159 -0.00144 1.96920 A3 1.94366 0.00023 0.00166 -0.00582 -0.00417 1.93949 A4 1.80884 -0.00282 -0.00044 0.00554 0.00510 1.81394 A5 1.81151 0.00096 0.00021 -0.00416 -0.00395 1.80755 A6 1.75710 0.00064 -0.00123 0.00388 0.00265 1.75974 A7 2.01105 0.01628 -0.00160 0.00237 0.00077 2.01182 A8 1.88759 0.00560 -0.00206 0.00332 0.00126 1.88885 A9 1.90718 0.00531 -0.00011 0.00257 0.00246 1.90965 A10 2.00667 -0.01801 0.00132 -0.00345 -0.00213 2.00454 A11 1.89977 -0.00143 0.00077 -0.00190 -0.00113 1.89864 A12 1.88734 0.00406 -0.00074 0.00152 0.00077 1.88812 A13 1.87312 0.00494 0.00085 -0.00212 -0.00128 1.87184 A14 1.83862 0.00553 0.00097 -0.00254 -0.00158 1.83704 A15 1.95701 -0.00452 -0.00199 0.00385 0.00186 1.95887 A16 2.08573 -0.00436 0.00049 -0.00131 -0.00082 2.08491 A17 1.84955 -0.00014 0.00175 -0.00146 0.00029 1.84985 A18 1.87864 -0.00032 -0.00037 -0.00094 -0.00132 1.87732 A19 1.84062 0.00421 -0.00056 0.00206 0.00150 1.84212 A20 1.94410 -0.00312 -0.00023 0.00089 0.00063 1.94473 A21 1.95391 0.00274 0.00129 -0.00499 -0.00369 1.95023 A22 1.83754 -0.00687 -0.00028 0.00150 0.00123 1.83877 A23 1.88405 0.00145 -0.00031 0.00253 0.00219 1.88624 A24 1.84825 0.00477 0.00053 -0.00082 -0.00029 1.84796 A25 1.99161 -0.00199 -0.00016 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0.00015 -0.00051 -0.01872 -0.01924 -0.82102 D131 1.26933 0.00007 -0.00164 -0.01463 -0.01629 1.25304 D132 0.55934 0.00004 -0.00065 -0.02755 -0.02816 0.53118 D133 2.63459 -0.00020 -0.00239 -0.02199 -0.02437 2.61022 D134 -1.57748 -0.00027 -0.00352 -0.01791 -0.02142 -1.59891 D135 -2.89344 0.00156 -0.01421 -0.03240 -0.04661 -2.94005 D136 -0.89438 0.00089 -0.01393 -0.02941 -0.04337 -0.93774 D137 1.15438 0.00152 -0.01501 -0.03016 -0.04521 1.10916 D138 0.28103 0.00033 -0.01307 -0.04350 -0.05657 0.22446 D139 2.28010 -0.00034 -0.01279 -0.04051 -0.05333 2.22677 D140 -1.95433 0.00029 -0.01387 -0.04126 -0.05518 -2.00951 D141 -2.47680 0.00004 -0.00900 0.04828 0.03927 -2.43752 D142 -0.54478 0.00031 -0.00868 0.04860 0.03992 -0.50486 D143 1.90534 -0.00004 -0.00906 0.04763 0.03857 1.94391 D144 2.91943 -0.00006 0.00454 -0.02908 -0.02454 2.89489 D145 -1.29580 -0.00005 0.00445 -0.02895 -0.02450 -1.32030 D146 0.82144 -0.00000 0.00492 -0.03019 -0.02527 0.79617 D147 -0.36179 0.00005 -0.00531 0.03656 0.03125 -0.33054 D148 1.73964 0.00003 -0.00466 0.03384 0.02918 1.76882 D149 -2.46963 0.00008 -0.00478 0.03461 0.02983 -2.43980 Item Value Threshold Converged? Maximum Force 0.018014 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.407321 0.001800 NO RMS Displacement 0.068509 0.001200 NO Predicted change in Energy=-2.583827D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:37:12 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.099018 14.174149 -0.039888 2 8 0 21.440289 13.780567 -0.534191 3 8 0 19.435967 13.484744 1.169118 4 8 0 19.992422 15.797201 0.316014 5 6 0 20.599178 16.691532 -0.665403 6 1 0 20.231870 16.409717 -1.659339 7 1 0 21.685838 16.570800 -0.644300 8 6 0 20.305175 18.168981 -0.451959 9 1 0 20.784448 18.682805 -1.293029 10 8 0 18.876164 18.470307 -0.556663 11 6 0 18.396885 19.079635 0.604872 12 1 0 18.035596 20.093443 0.410949 13 7 0 17.187143 18.280992 1.003216 14 6 0 17.332620 16.946729 1.153863 15 1 0 18.305535 16.463045 1.092180 16 7 0 16.166618 16.316607 1.219402 17 6 0 15.195846 17.296986 1.062997 18 6 0 13.792002 17.204973 0.839800 19 8 0 13.081400 16.198375 0.733063 20 7 0 13.231497 18.493628 0.687609 21 1 0 12.222544 18.500954 0.581231 22 6 0 13.945574 19.674842 0.629129 23 7 0 13.225897 20.830613 0.516756 24 1 0 13.787278 21.652537 0.330261 25 1 0 12.323646 20.815694 0.060021 26 7 0 15.254469 19.732603 0.721504 27 6 0 15.838482 18.534543 0.921659 28 6 0 20.781585 18.861049 0.852348 29 1 0 21.555371 18.269926 1.353492 30 6 0 19.497812 18.996274 1.676869 31 1 0 19.347590 18.116332 2.311906 32 1 0 19.533285 19.884784 2.309576 33 8 0 21.239293 20.164133 0.585525 34 78 0 16.295575 14.272261 1.243033 35 7 0 17.639901 14.415398 2.825240 36 7 0 14.892484 14.177099 -0.304514 37 7 0 16.997591 12.311678 1.016281 38 1 0 16.713709 11.836335 0.159412 39 1 0 18.037757 12.529309 0.945073 40 1 0 16.829144 11.670301 1.792198 41 1 0 14.493378 13.251492 -0.467297 42 1 0 14.114657 14.810843 -0.041977 43 1 0 15.308333 14.495045 -1.182449 44 1 0 17.673256 15.354367 3.225459 45 1 0 17.432320 13.772480 3.590537 46 1 0 18.575816 14.180078 2.387295 47 15 0 22.649648 20.214847 -0.376044 48 8 0 22.228873 20.488198 -1.793254 49 8 0 23.451007 19.004980 0.012081 50 8 0 23.228885 21.595860 0.321528 51 6 0 23.832985 22.557626 -0.530662 52 1 0 23.920257 23.488569 0.041451 53 1 0 24.840565 22.244181 -0.839907 54 1 0 23.230222 22.726529 -1.429226 55 8 0 18.953908 14.041585 -1.241504 56 6 0 19.361589 13.630245 -2.553532 57 1 0 20.435856 13.767067 -2.691863 58 1 0 19.119733 12.569874 -2.703733 59 1 0 18.808111 14.230769 -3.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248305 0.0611979 0.0447209 Leave Link 202 at Mon Dec 8 19:37:12 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4702.9093662872 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:37:12 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15256 LenP2D= 50596. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.57D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:37:13 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:37:13 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.038404 -0.028560 0.013569 Rot= 1.000000 0.000353 0.000189 -0.000286 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31094437677 Leave Link 401 at Mon Dec 8 19:37:14 2025, MaxMem= 4026531840 cpu: 35.7 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45994080177 DIIS: error= 2.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45994080177 IErMin= 1 ErrMin= 2.65D-03 ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-03 BMatP= 8.56D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.888 Goal= None Shift= 0.000 GapD= 1.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.77D-04 MaxDP=1.43D-02 OVMax= 1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 1.00D+00 E= -2465.47328853294 Delta-E= -0.013347731170 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47328853294 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.56D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: -0.526D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.524D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=2.30D-03 DE=-1.33D-02 OVMax= 3.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 1.00D+00 1.07D+00 E= -2465.47327307494 Delta-E= 0.000015457999 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47328853294 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.411D-01 0.657D+00 0.385D+00 Coeff-En: 0.000D+00 0.530D+00 0.470D+00 Coeff: -0.116D-01 0.565D+00 0.446D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=2.32D-03 DE= 1.55D-05 OVMax= 3.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.08D+00 3.32D-01 E= -2465.47343140673 Delta-E= -0.000158331790 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47343140673 IErMin= 4 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.110D-01 0.142D+00 0.299D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.186D+00 0.814D+00 Coeff: -0.110D-01 0.142D+00 0.299D+00 0.570D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=7.03D-04 DE=-1.58D-04 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 1.08D+00 5.15D-01 6.59D-01 E= -2465.47346326892 Delta-E= -0.000031862192 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47346326892 IErMin= 5 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 4.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.269D-01 0.144D+00 0.338D+00 0.493D+00 Coeff: -0.294D-02 0.269D-01 0.144D+00 0.338D+00 0.493D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=2.03D-04 DE=-3.19D-05 OVMax= 2.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 5.17D-01 7.15D-01 6.10D-01 E= -2465.47346485381 Delta-E= -0.000001584886 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47346485381 IErMin= 6 ErrMin= 8.21D-06 ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03-0.598D-02 0.376D-01 0.106D+00 0.263D+00 0.600D+00 Coeff: -0.117D-03-0.598D-02 0.376D-01 0.106D+00 0.263D+00 0.600D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=7.68D-05 DE=-1.58D-06 OVMax= 1.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 1.00D+00 1.08D+00 5.22D-01 7.22D-01 6.69D-01 CP: 6.61D-01 E= -2465.47346495544 Delta-E= -0.000000101634 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47346495544 IErMin= 7 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.724D-02 0.100D-01 0.353D-01 0.125D+00 0.404D+00 Coeff-Com: 0.433D+00 Coeff: 0.238D-03-0.724D-02 0.100D-01 0.353D-01 0.125D+00 0.404D+00 Coeff: 0.433D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=3.74D-05 DE=-1.02D-07 OVMax= 5.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.08D+00 5.22D-01 7.24D-01 6.72D-01 CP: 7.47D-01 5.79D-01 E= -2465.47346499026 Delta-E= -0.000000034818 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47346499026 IErMin= 8 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.286D-02 0.690D-03 0.534D-02 0.312D-01 0.126D+00 Coeff-Com: 0.202D+00 0.638D+00 Coeff: 0.125D-03-0.286D-02 0.690D-03 0.534D-02 0.312D-01 0.126D+00 Coeff: 0.202D+00 0.638D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=7.74D-06 DE=-3.48D-08 OVMax= 1.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.01D-08 CP: 1.00D+00 1.08D+00 5.22D-01 7.25D-01 6.78D-01 CP: 7.55D-01 6.52D-01 8.36D-01 E= -2465.47346499127 Delta-E= -0.000000001012 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47346499127 IErMin= 8 ErrMin= 7.50D-07 ErrMax= 7.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-04-0.763D-03-0.100D-02-0.169D-02 0.142D-02 0.200D-01 Coeff-Com: 0.623D-01 0.395D+00 0.524D+00 Coeff: 0.469D-04-0.763D-03-0.100D-02-0.169D-02 0.142D-02 0.200D-01 Coeff: 0.623D-01 0.395D+00 0.524D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=3.86D-06 DE=-1.01D-09 OVMax= 7.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.08D+00 5.22D-01 7.25D-01 6.79D-01 CP: 7.62D-01 6.59D-01 9.42D-01 7.01D-01 E= -2465.47346499167 Delta-E= -0.000000000399 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47346499167 IErMin=10 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-05 0.121D-03-0.743D-03-0.208D-02-0.538D-02-0.127D-01 Coeff-Com: -0.244D-02 0.113D+00 0.311D+00 0.600D+00 Coeff: 0.391D-05 0.121D-03-0.743D-03-0.208D-02-0.538D-02-0.127D-01 Coeff: -0.244D-02 0.113D+00 0.311D+00 0.600D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.72D-06 DE=-3.99D-10 OVMax= 2.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.08D+00 5.22D-01 7.26D-01 6.79D-01 CP: 7.64D-01 6.69D-01 9.62D-01 8.25D-01 7.20D-01 E= -2465.47346499178 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47346499178 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-05 0.164D-03-0.305D-03-0.989D-03-0.326D-02-0.977D-02 Coeff-Com: -0.929D-02 0.163D-01 0.115D+00 0.359D+00 0.533D+00 Coeff: -0.322D-05 0.164D-03-0.305D-03-0.989D-03-0.326D-02-0.977D-02 Coeff: -0.929D-02 0.163D-01 0.115D+00 0.359D+00 0.533D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=5.53D-07 DE=-1.06D-10 OVMax= 6.48D-07 SCF Done: E(RB3LYP) = -2465.47346499 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0386 KE= 2.373844520241D+03 PE=-1.517450977026D+04 EE= 5.632282418738D+03 Leave Link 502 at Mon Dec 8 19:37:45 2025, MaxMem= 4026531840 cpu: 739.3 elap: 30.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:37:45 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= 19306 NPrTT= 120500 LenC2= 15256 LenP2D= 50596. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:37:46 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:37:46 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:37:55 2025, MaxMem= 4026531840 cpu: 219.3 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.25309266D+01-4.16565117D+00 1.86216062D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000873427 0.002118533 0.000347350 2 8 0.000612900 -0.000369265 -0.000222841 3 8 0.000990315 0.000668294 0.000488355 4 8 0.000104170 -0.001128165 -0.000659205 5 6 -0.000526173 -0.000105129 -0.000305979 6 1 -0.000178756 0.000147841 0.000443008 7 1 0.000145485 -0.000218969 0.000400446 8 6 0.000717567 0.000730749 -0.001053208 9 1 -0.000126413 0.000026148 -0.000063356 10 8 0.000682307 -0.000544890 0.000204928 11 6 -0.000506525 0.001072577 -0.000158987 12 1 -0.000067068 -0.000116899 0.000266480 13 7 0.000402391 -0.000702296 -0.000672800 14 6 -0.000512069 -0.001677763 0.001034259 15 1 -0.000625754 0.000116625 0.000042027 16 7 -0.000798804 -0.000287252 0.000276878 17 6 0.000082300 0.001302903 -0.000989814 18 6 0.001262052 0.001187958 0.000561168 19 8 -0.000651115 -0.001265066 -0.000255443 20 7 -0.000038008 -0.000423720 -0.000247569 21 1 -0.000049212 -0.000097766 0.000016661 22 6 -0.001820779 0.001866691 0.000509666 23 7 0.000748976 -0.001171908 -0.000845791 24 1 0.000126961 -0.000211481 0.000223574 25 1 0.000191344 -0.000150900 0.000401660 26 7 0.000755942 -0.000097274 0.000062125 27 6 -0.000144406 0.000587640 0.000349320 28 6 0.000388633 -0.000339045 0.000005285 29 1 -0.000174164 -0.000081676 0.000060411 30 6 -0.000550663 0.000434121 -0.000312358 31 1 0.000216703 0.000084095 0.000044898 32 1 0.000038034 -0.000048641 0.000099078 33 8 -0.000547790 -0.000335816 0.000643022 34 78 0.001013320 -0.001025247 -0.000272637 35 7 -0.000259379 0.003194678 0.001447807 36 7 -0.000938982 -0.000888841 -0.000612343 37 7 0.000231216 0.000015812 -0.000089826 38 1 -0.000451399 0.000494988 0.000073567 39 1 -0.000750218 -0.000344307 0.000760238 40 1 0.000126655 -0.000414978 -0.000005704 41 1 0.000907383 0.000110352 0.000415983 42 1 0.000367064 0.000836316 -0.000180867 43 1 -0.000662884 0.000373500 -0.000207326 44 1 -0.000616395 -0.000366388 0.000256241 45 1 0.000613931 -0.000240956 -0.000196553 46 1 0.000234244 -0.002731668 -0.001854278 47 15 0.000770082 0.000854157 0.000418187 48 8 0.000094120 -0.000295000 -0.000267031 49 8 -0.000217688 0.000013654 -0.000203567 50 8 0.000145993 -0.000368978 -0.000237856 51 6 0.000066841 0.000287538 -0.000216824 52 1 -0.000040776 -0.000020816 0.000006249 53 1 -0.000021733 -0.000034525 0.000106657 54 1 -0.000026300 -0.000001562 0.000089581 55 8 0.000178994 -0.000599102 0.000335617 56 6 -0.000143876 0.000115686 -0.000224125 57 1 0.000052230 -0.000008581 0.000084385 58 1 -0.000010997 0.000054478 -0.000104510 59 1 0.000063600 0.000019535 -0.000014316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194678 RMS 0.000664580 Leave Link 716 at Mon Dec 8 19:37:55 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 0.006591925 RMS 0.000988664 Search for a local minimum. Step number 44 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98866D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 42 41 43 44 DE= -1.64D-04 DEPred=-2.58D-04 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.5190D+00 9.1497D-01 Trust test= 6.33D-01 RLast= 3.05D-01 DXMaxT set to 9.15D-01 ITU= 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00206 0.00305 0.00487 0.00543 Eigenvalues --- 0.00647 0.00658 0.00753 0.00944 0.01111 Eigenvalues --- 0.01178 0.01287 0.01402 0.01614 0.01705 Eigenvalues --- 0.01828 0.01848 0.01967 0.02099 0.02229 Eigenvalues --- 0.02387 0.02468 0.02539 0.02737 0.02958 Eigenvalues --- 0.03146 0.03324 0.03335 0.03424 0.03551 Eigenvalues --- 0.03591 0.03676 0.03911 0.03932 0.04267 Eigenvalues --- 0.04329 0.04436 0.04797 0.05097 0.05354 Eigenvalues --- 0.05655 0.05686 0.05987 0.06161 0.06290 Eigenvalues --- 0.06819 0.06897 0.07268 0.07587 0.07979 Eigenvalues --- 0.08350 0.09119 0.09768 0.09913 0.10197 Eigenvalues --- 0.10220 0.10460 0.11703 0.11886 0.12022 Eigenvalues --- 0.12706 0.13134 0.13943 0.14068 0.14623 Eigenvalues --- 0.14874 0.15158 0.15436 0.15698 0.15794 Eigenvalues --- 0.15818 0.15844 0.15939 0.15966 0.15984 Eigenvalues --- 0.15998 0.15999 0.16003 0.16015 0.16023 Eigenvalues --- 0.16080 0.16119 0.16231 0.16443 0.16624 Eigenvalues --- 0.17291 0.17478 0.17719 0.18825 0.19047 Eigenvalues --- 0.19556 0.20388 0.20812 0.21282 0.21705 Eigenvalues --- 0.22826 0.23505 0.23625 0.23960 0.24557 Eigenvalues --- 0.24825 0.24896 0.24964 0.25011 0.25208 Eigenvalues --- 0.25322 0.25655 0.26002 0.27116 0.27236 Eigenvalues --- 0.27908 0.28768 0.29852 0.31508 0.32986 Eigenvalues --- 0.33206 0.33689 0.33960 0.34183 0.34197 Eigenvalues --- 0.34243 0.34304 0.34319 0.34386 0.34424 Eigenvalues --- 0.34438 0.34597 0.34652 0.34749 0.34892 Eigenvalues --- 0.35049 0.35651 0.36449 0.36781 0.37232 Eigenvalues --- 0.38374 0.40608 0.41188 0.41326 0.42812 Eigenvalues --- 0.43152 0.43242 0.43416 0.43449 0.43593 Eigenvalues --- 0.43657 0.43871 0.43922 0.44075 0.44308 Eigenvalues --- 0.44645 0.46519 0.47115 0.48824 0.49777 Eigenvalues --- 0.51198 0.52150 0.52941 0.54604 0.57914 Eigenvalues --- 0.62642 0.63080 0.65305 0.66110 0.66588 Eigenvalues --- 0.69241 0.75540 0.93111 1.64737 4.61100 Eigenvalues --- 23.56568 RFO step: Lambda=-2.10210130D-04 EMin= 1.20075641D-03 Quartic linear search produced a step of -0.25004. Iteration 1 RMS(Cart)= 0.02688805 RMS(Int)= 0.00012667 Iteration 2 RMS(Cart)= 0.00025295 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000661 ITry= 1 IFail=0 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 9.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80180 0.00073 -0.00001 0.00076 0.00074 2.80255 R2 2.91325 -0.00034 0.00036 0.00070 0.00106 2.91431 R3 3.14645 -0.00204 0.00056 -0.00437 -0.00380 3.14265 R4 3.14668 -0.00012 -0.00197 0.00269 0.00072 3.14740 R5 2.75872 -0.00092 -0.00008 0.00011 0.00003 2.75874 R6 2.07203 -0.00038 -0.00001 -0.00075 -0.00077 2.07126 R7 2.06651 0.00018 -0.00003 0.00052 0.00049 2.06700 R8 2.87515 -0.00068 -0.00008 0.00025 0.00017 2.87532 R9 2.07105 0.00001 -0.00006 0.00016 0.00010 2.07115 R10 2.76691 0.00071 0.00038 -0.00126 -0.00088 2.76603 R11 2.93191 -0.00056 0.00034 0.00013 0.00047 2.93237 R12 2.63896 0.00088 0.00005 0.00007 0.00012 2.63909 R13 2.06659 -0.00013 -0.00002 -0.00021 -0.00023 2.06636 R14 2.84087 0.00208 -0.00058 0.00258 0.00200 2.84287 R15 2.90807 0.00027 0.00007 -0.00063 -0.00056 2.90751 R16 2.55226 0.00336 0.00009 0.00046 0.00055 2.55281 R17 2.59782 -0.00010 -0.00006 0.00031 0.00025 2.59807 R18 2.05652 -0.00061 0.00014 -0.00142 -0.00128 2.05524 R19 2.50765 0.00180 -0.00010 -0.00066 -0.00076 2.50689 R20 2.62393 -0.00044 0.00004 0.00054 0.00058 2.62452 R21 3.87119 0.00097 -0.00176 0.00202 0.00026 3.87145 R22 2.69182 -0.00052 -0.00040 0.00032 -0.00008 2.69174 R23 2.64865 -0.00167 -0.00024 0.00037 0.00014 2.64879 R24 2.33715 0.00143 0.00043 -0.00049 -0.00006 2.33709 R25 2.67111 -0.00032 -0.00046 0.00121 0.00075 2.67186 R26 1.91726 0.00005 0.00002 -0.00005 -0.00003 1.91724 R27 2.61069 0.00008 0.00027 -0.00030 -0.00003 2.61066 R28 2.58165 -0.00184 -0.00020 -0.00097 -0.00117 2.58048 R29 2.48201 0.00072 0.00000 0.00072 0.00073 2.48273 R30 1.91366 -0.00014 0.00015 -0.00060 -0.00045 1.91321 R31 1.91123 -0.00035 0.00017 -0.00091 -0.00075 1.91048 R32 2.54692 0.00007 0.00007 -0.00020 -0.00013 2.54679 R33 2.06950 -0.00005 0.00005 -0.00016 -0.00011 2.06939 R34 2.89455 0.00028 -0.00042 0.00156 0.00113 2.89568 R35 2.65822 0.00011 -0.00041 0.00182 0.00141 2.65963 R36 2.07021 -0.00007 0.00008 -0.00018 -0.00011 2.07010 R37 2.06234 0.00002 0.00005 -0.00010 -0.00006 2.06228 R38 3.22711 0.00082 0.00012 0.00106 0.00118 3.22829 R39 3.93276 -0.00029 0.00040 -0.00357 -0.00317 3.92958 R40 3.95157 0.00063 0.00013 0.00402 0.00414 3.95572 R41 3.95857 -0.00013 0.00046 -0.00081 -0.00035 3.95823 R42 1.92988 -0.00026 -0.00028 0.00035 0.00007 1.92995 R43 1.92911 -0.00012 0.00001 0.00004 0.00006 1.92917 R44 2.00267 0.00158 0.00108 0.00818 0.00926 2.01193 R45 1.92950 -0.00052 -0.00016 -0.00017 -0.00033 1.92917 R46 1.95983 0.00019 -0.00032 0.00075 0.00043 1.96026 R47 1.93158 0.00002 0.00014 -0.00049 -0.00035 1.93123 R48 1.92786 -0.00017 -0.00001 -0.00018 -0.00019 1.92766 R49 2.01269 -0.00085 -0.00002 -0.00443 -0.00445 2.00825 R50 1.92881 0.00024 0.00003 0.00022 0.00025 1.92906 R51 2.84104 0.00017 -0.00009 0.00037 0.00028 2.84132 R52 2.83874 -0.00018 -0.00005 -0.00005 -0.00011 2.83863 R53 3.12195 -0.00018 0.00033 -0.00031 0.00002 3.12197 R54 2.68325 0.00016 -0.00015 0.00052 0.00037 2.68361 R55 2.07146 -0.00002 -0.00000 -0.00002 -0.00002 2.07144 R56 2.07792 -0.00004 -0.00002 -0.00000 -0.00003 2.07790 R57 2.06946 -0.00006 0.00010 -0.00016 -0.00006 2.06940 R58 2.71017 0.00017 -0.00038 0.00096 0.00059 2.71076 R59 2.06310 0.00004 0.00014 -0.00026 -0.00012 2.06298 R60 2.07478 -0.00004 0.00000 -0.00018 -0.00017 2.07460 R61 2.06925 -0.00001 -0.00013 0.00018 0.00005 2.06930 A1 2.13156 -0.00040 -0.00054 -0.00093 -0.00147 2.13009 A2 1.96920 -0.00002 0.00036 -0.00021 0.00015 1.96935 A3 1.93949 -0.00004 0.00104 -0.00136 -0.00032 1.93917 A4 1.81394 -0.00129 -0.00128 0.00179 0.00051 1.81445 A5 1.80755 0.00105 0.00099 -0.00121 -0.00023 1.80733 A6 1.75974 0.00101 -0.00066 0.00266 0.00199 1.76174 A7 2.01182 0.00094 -0.00019 0.00334 0.00314 2.01496 A8 1.88885 0.00091 -0.00032 -0.00018 -0.00049 1.88836 A9 1.90965 -0.00068 -0.00062 0.00097 0.00036 1.91000 A10 2.00454 -0.00082 0.00053 -0.00297 -0.00244 2.00210 A11 1.89864 0.00012 0.00028 0.00049 0.00077 1.89941 A12 1.88812 0.00084 -0.00019 0.00150 0.00130 1.88942 A13 1.87184 -0.00033 0.00032 0.00034 0.00066 1.87251 A14 1.83704 0.00055 0.00039 0.00054 0.00093 1.83797 A15 1.95887 0.00244 -0.00047 -0.00038 -0.00084 1.95803 A16 2.08491 -0.00320 0.00021 -0.00267 -0.00246 2.08244 A17 1.84985 -0.00086 -0.00007 0.00020 0.00013 1.84997 A18 1.87732 0.00123 0.00033 0.00161 0.00194 1.87926 A19 1.84212 0.00001 -0.00037 0.00106 0.00068 1.84280 A20 1.94473 0.00028 -0.00016 0.00144 0.00129 1.94602 A21 1.95023 0.00083 0.00092 -0.00096 -0.00004 1.95019 A22 1.83877 0.00064 -0.00031 0.00278 0.00247 1.84124 A23 1.88624 -0.00092 -0.00055 0.00028 -0.00026 1.88598 A24 1.84796 -0.00220 0.00007 -0.00135 -0.00127 1.84669 A25 1.99335 -0.00081 -0.00043 0.00039 -0.00005 1.99330 A26 1.94157 0.00267 0.00034 -0.00099 -0.00066 1.94091 A27 2.05749 0.00659 0.00098 0.00242 0.00345 2.06093 A28 2.31279 -0.00603 0.00113 -0.00202 -0.00086 2.31194 A29 1.86973 -0.00063 0.00026 -0.00016 0.00012 1.86985 A30 2.12828 0.00069 0.00046 -0.00023 0.00025 2.12853 A31 1.96056 -0.00105 -0.00033 0.00068 0.00034 1.96090 A32 2.18621 0.00030 0.00020 -0.00046 -0.00025 2.18596 A33 1.84781 -0.00019 0.00015 -0.00053 -0.00037 1.84744 A34 2.00329 0.00456 -0.00047 0.00069 0.00024 2.00352 A35 2.41874 -0.00443 0.00120 0.00023 0.00143 2.42017 A36 2.29303 -0.00151 -0.00019 0.00001 -0.00018 2.29285 A37 1.89043 0.00107 0.00005 0.00047 0.00052 1.89095 A38 2.08645 0.00044 0.00030 -0.00007 0.00023 2.08667 A39 2.25538 -0.00036 -0.00042 0.00110 0.00068 2.25606 A40 1.92707 0.00029 0.00016 -0.00040 -0.00023 1.92683 A41 2.10004 0.00007 0.00021 -0.00067 -0.00045 2.09959 A42 1.99568 0.00008 -0.00001 -0.00038 -0.00039 1.99529 A43 2.18841 -0.00034 -0.00010 0.00042 0.00032 2.18873 A44 2.09833 0.00027 0.00015 -0.00012 0.00003 2.09836 A45 2.04265 0.00038 0.00007 0.00045 0.00052 2.04317 A46 2.15283 -0.00039 -0.00009 0.00003 -0.00006 2.15277 A47 2.08697 0.00001 0.00004 -0.00041 -0.00037 2.08660 A48 1.99300 -0.00020 -0.00019 0.00107 0.00087 1.99387 A49 2.08819 0.00003 -0.00017 0.00175 0.00156 2.08975 A50 2.00794 0.00028 -0.00057 0.00401 0.00343 2.01136 A51 1.98578 0.00019 0.00013 -0.00045 -0.00032 1.98546 A52 1.85561 0.00079 -0.00014 -0.00041 -0.00056 1.85505 A53 2.21164 -0.00059 0.00045 -0.00032 0.00014 2.21178 A54 2.21577 -0.00019 -0.00030 0.00075 0.00046 2.21623 A55 1.94002 -0.00013 0.00007 0.00007 0.00014 1.94016 A56 1.80756 -0.00012 -0.00048 0.00113 0.00064 1.80820 A57 1.93229 0.00053 0.00001 0.00336 0.00337 1.93566 A58 1.97525 0.00027 0.00019 -0.00179 -0.00160 1.97364 A59 1.93577 -0.00003 0.00049 -0.00164 -0.00116 1.93461 A60 1.86820 -0.00052 -0.00036 -0.00086 -0.00121 1.86698 A61 1.80226 0.00056 -0.00044 0.00203 0.00159 1.80384 A62 1.92753 0.00003 -0.00022 0.00052 0.00030 1.92783 A63 1.96385 -0.00019 0.00015 -0.00013 0.00002 1.96387 A64 1.93483 0.00042 -0.00037 -0.00010 -0.00047 1.93436 A65 1.93554 -0.00085 0.00052 -0.00123 -0.00072 1.93482 A66 1.89899 0.00004 0.00032 -0.00095 -0.00064 1.89835 A67 1.98563 0.00062 0.00045 0.00031 0.00076 1.98640 A68 1.55159 0.00184 -0.00082 0.00256 0.00174 1.55333 A69 1.56544 -0.00160 0.00059 -0.00186 -0.00128 1.56416 A70 1.50093 -0.00024 0.00010 -0.00362 -0.00353 1.49740 A71 1.67314 -0.00014 0.00094 0.00055 0.00150 1.67464 A72 1.96306 0.00029 0.00085 0.00038 0.00122 1.96428 A73 1.97717 0.00063 -0.00076 0.00312 0.00237 1.97954 A74 1.81421 -0.00267 -0.00127 -0.00574 -0.00700 1.80721 A75 1.86701 -0.00029 0.00055 -0.00132 -0.00078 1.86623 A76 1.91481 0.00171 0.00120 0.00354 0.00475 1.91956 A77 1.92787 0.00040 -0.00058 0.00014 -0.00043 1.92744 A78 2.00592 -0.00107 -0.00083 0.00053 -0.00030 2.00561 A79 1.86303 -0.00027 -0.00093 0.00147 0.00054 1.86357 A80 1.92678 0.00101 0.00282 -0.00508 -0.00226 1.92453 A81 1.87670 0.00072 0.00016 0.00321 0.00337 1.88007 A82 1.87976 0.00012 0.00006 0.00056 0.00062 1.88038 A83 1.90973 -0.00052 -0.00144 -0.00053 -0.00197 1.90776 A84 2.01945 -0.00080 -0.00016 -0.00454 -0.00470 2.01475 A85 1.71457 0.00007 -0.00029 0.00495 0.00467 1.71924 A86 2.03815 0.00075 0.00068 0.00001 0.00068 2.03884 A87 1.88685 0.00025 -0.00049 0.00213 0.00165 1.88850 A88 1.87527 0.00022 -0.00012 0.00089 0.00076 1.87603 A89 1.91814 -0.00056 0.00030 -0.00304 -0.00273 1.91541 A90 1.88078 0.00005 0.00010 0.00015 0.00026 1.88104 A91 1.84540 -0.00023 0.00001 -0.00042 -0.00040 1.84500 A92 1.64751 0.00043 -0.00053 0.00112 0.00059 1.64809 A93 2.14040 -0.00038 0.00023 -0.00130 -0.00107 2.13933 A94 1.92215 0.00013 -0.00023 0.00086 0.00063 1.92278 A95 1.95749 0.00016 0.00023 0.00013 0.00036 1.95784 A96 2.05100 0.00033 -0.00091 0.00138 0.00047 2.05147 A97 1.87117 -0.00004 -0.00004 0.00016 0.00013 1.87130 A98 1.94503 -0.00009 0.00013 -0.00055 -0.00042 1.94461 A99 1.94201 -0.00003 -0.00007 0.00022 0.00015 1.94216 A100 1.89222 0.00004 -0.00005 0.00020 0.00015 1.89237 A101 1.91886 0.00000 -0.00010 -0.00019 -0.00029 1.91858 A102 1.89395 0.00012 0.00012 0.00016 0.00028 1.89423 A103 2.08004 0.00012 0.00027 -0.00040 -0.00012 2.07992 A104 1.93873 -0.00017 -0.00000 -0.00039 -0.00039 1.93834 A105 1.91722 0.00017 0.00038 -0.00067 -0.00030 1.91693 A106 1.88434 0.00004 -0.00042 0.00064 0.00022 1.88455 A107 1.89701 -0.00000 0.00022 -0.00013 0.00009 1.89710 A108 1.92222 0.00000 -0.00007 0.00029 0.00022 1.92244 A109 1.90412 -0.00004 -0.00011 0.00028 0.00017 1.90429 A110 3.23857 -0.00174 0.00153 -0.00130 0.00023 3.23880 A111 3.17407 -0.00038 0.00105 -0.00307 -0.00203 3.17204 A112 2.85194 0.00103 -0.00128 0.00271 0.00144 2.85338 A113 3.11867 0.00032 -0.00249 0.00751 0.00502 3.12370 D1 0.76182 -0.00027 0.00690 0.00056 0.00746 0.76928 D2 3.10649 -0.00189 0.00541 0.00065 0.00606 3.11255 D3 -1.30804 -0.00080 0.00590 0.00070 0.00660 -1.30144 D4 -0.03292 -0.00028 0.01003 -0.01976 -0.00974 -0.04266 D5 -2.35112 -0.00053 0.00924 -0.01673 -0.00748 -2.35860 D6 2.05837 0.00023 0.01054 -0.01913 -0.00859 2.04978 D7 0.86624 0.00062 0.00487 0.00690 0.01177 0.87801 D8 -1.20006 0.00032 0.00506 0.00587 0.01093 -1.18914 D9 2.97747 0.00182 0.00474 0.00673 0.01147 2.98894 D10 -3.09137 -0.00170 0.00517 0.00080 0.00597 -3.08540 D11 -1.08721 -0.00121 0.00508 0.00116 0.00624 -1.08097 D12 1.08208 -0.00167 0.00427 -0.00002 0.00425 1.08634 D13 -0.97974 -0.00045 0.00497 -0.00029 0.00468 -0.97506 D14 1.02442 0.00004 0.00488 0.00007 0.00495 1.02937 D15 -3.08947 -0.00042 0.00408 -0.00111 0.00297 -3.08650 D16 1.06551 -0.00005 0.00537 0.00124 0.00661 1.07212 D17 3.06967 0.00045 0.00528 0.00160 0.00689 3.07655 D18 -1.04422 -0.00002 0.00448 0.00042 0.00490 -1.03932 D19 2.14563 -0.00215 0.00036 0.00124 0.00161 2.14724 D20 -2.14121 -0.00078 0.00056 0.00181 0.00237 -2.13884 D21 -0.15288 0.00024 0.00073 0.00417 0.00490 -0.14797 D22 0.30747 -0.00071 0.00252 -0.00888 -0.00636 0.30110 D23 -1.81890 -0.00090 0.00255 -0.00746 -0.00491 -1.82381 D24 2.46719 -0.00046 0.00320 -0.00853 -0.00533 2.46187 D25 -1.78196 -0.00026 0.00157 -0.00910 -0.00753 -1.78949 D26 2.37486 -0.00044 0.00160 -0.00768 -0.00608 2.36878 D27 0.37776 -0.00001 0.00226 -0.00875 -0.00649 0.37127 D28 2.53205 0.00017 0.00168 -0.01051 -0.00883 2.52322 D29 0.40568 -0.00001 0.00171 -0.00910 -0.00738 0.39831 D30 -1.59141 0.00042 0.00237 -0.01017 -0.00779 -1.59920 D31 2.03949 -0.00153 -0.00315 0.00229 -0.00086 2.03863 D32 -2.24498 -0.00337 -0.00279 0.00181 -0.00099 -2.24597 D33 -0.16799 -0.00039 -0.00283 0.00225 -0.00058 -0.16857 D34 0.94524 -0.00090 -0.00341 0.00596 0.00255 0.94779 D35 -1.83979 -0.00096 -0.01360 0.00491 -0.00869 -1.84848 D36 3.01379 -0.00068 -0.00247 0.00556 0.00308 3.01687 D37 0.22876 -0.00075 -0.01266 0.00450 -0.00815 0.22060 D38 -1.09447 -0.00152 -0.00275 0.00453 0.00177 -1.09270 D39 2.40368 -0.00159 -0.01294 0.00347 -0.00947 2.39421 D40 0.41952 0.00041 0.00387 -0.00795 -0.00408 0.41544 D41 -1.64990 -0.00041 0.00465 -0.00919 -0.00455 -1.65445 D42 2.50752 -0.00036 0.00429 -0.00825 -0.00396 2.50356 D43 -1.76257 0.00063 0.00340 -0.00719 -0.00379 -1.76637 D44 2.45119 -0.00019 0.00418 -0.00844 -0.00426 2.44693 D45 0.32543 -0.00014 0.00382 -0.00749 -0.00367 0.32176 D46 2.43004 0.00210 0.00336 -0.00498 -0.00161 2.42842 D47 0.36062 0.00128 0.00414 -0.00622 -0.00208 0.35853 D48 -1.76514 0.00133 0.00378 -0.00528 -0.00150 -1.76664 D49 0.10709 0.00081 -0.00526 0.00105 -0.00423 0.10286 D50 -2.90451 0.00129 -0.00805 0.00116 -0.00690 -2.91141 D51 2.97608 -0.00063 0.00265 0.00133 0.00399 2.98008 D52 -0.03551 -0.00016 -0.00014 0.00145 0.00131 -0.03419 D53 2.83707 0.00151 0.00962 0.00062 0.01022 2.84729 D54 -0.28575 0.00116 0.00904 -0.00108 0.00795 -0.27781 D55 0.02420 0.00020 0.00015 -0.00080 -0.00066 0.02354 D56 -3.09862 -0.00015 -0.00044 -0.00250 -0.00294 -3.10156 D57 0.03110 0.00007 0.00008 -0.00149 -0.00142 0.02968 D58 3.03090 -0.00075 0.00514 0.00056 0.00572 3.03662 D59 -2.97536 0.00053 -0.00284 -0.00139 -0.00424 -2.97960 D60 0.02444 -0.00028 0.00222 0.00066 0.00289 0.02733 D61 2.94707 0.00020 0.00111 0.00373 0.00485 2.95192 D62 -0.01457 0.00003 0.00001 0.00094 0.00095 -0.01362 D63 0.00068 -0.00008 -0.00563 0.00088 -0.00475 -0.00407 D64 -2.96097 -0.00025 -0.00673 -0.00192 -0.00865 -2.96961 D65 0.91345 -0.00119 0.00041 -0.01573 -0.01531 0.89814 D66 -2.25932 -0.00075 -0.00230 -0.00760 -0.00990 -2.26922 D67 -2.43510 -0.00135 0.00761 -0.01280 -0.00517 -2.44027 D68 0.67531 -0.00091 0.00490 -0.00467 0.00025 0.67556 D69 -1.92587 -0.00062 0.01219 -0.01987 -0.00765 -1.93352 D70 -0.00060 -0.00010 0.01105 -0.01489 -0.00383 -0.00443 D71 1.98886 0.00012 0.01176 -0.01488 -0.00313 1.98573 D72 0.87243 -0.00018 0.01966 -0.01684 0.00282 0.87525 D73 2.79770 0.00035 0.01852 -0.01185 0.00664 2.80434 D74 -1.49603 0.00057 0.01922 -0.01185 0.00734 -1.48868 D75 0.00448 -0.00033 -0.00163 0.00015 -0.00147 0.00301 D76 -3.09651 -0.00032 -0.00041 -0.00089 -0.00129 -3.09780 D77 2.94950 -0.00012 -0.00045 0.00325 0.00280 2.95230 D78 -0.15149 -0.00011 0.00077 0.00221 0.00298 -0.14850 D79 -0.00612 -0.00016 -0.00010 -0.00008 -0.00018 -0.00630 D80 3.11664 0.00019 0.00050 0.00161 0.00210 3.11874 D81 -2.99273 -0.00006 -0.00099 -0.00249 -0.00348 -2.99621 D82 0.13003 0.00029 -0.00040 -0.00080 -0.00120 0.12883 D83 -3.08019 -0.00006 0.00010 -0.00374 -0.00364 -3.08383 D84 0.10351 -0.00016 -0.00097 -0.00161 -0.00258 0.10093 D85 0.09785 -0.00004 0.00121 -0.00473 -0.00351 0.09434 D86 -3.00164 -0.00014 0.00015 -0.00259 -0.00245 -3.00409 D87 -3.11019 -0.00005 0.00012 -0.00254 -0.00243 -3.11262 D88 -0.01012 0.00013 0.00066 -0.00057 0.00008 -0.01003 D89 0.07580 -0.00015 -0.00100 -0.00029 -0.00129 0.07450 D90 -3.10731 0.00003 -0.00047 0.00168 0.00122 -3.10610 D91 -2.98089 -0.00002 -0.00010 -0.00033 -0.00044 -2.98133 D92 -0.49985 0.00025 -0.00170 0.01132 0.00962 -0.49024 D93 0.20058 -0.00018 -0.00061 -0.00224 -0.00286 0.19772 D94 2.68162 0.00009 -0.00221 0.00941 0.00720 2.68882 D95 -0.03465 0.00009 -0.00009 0.00204 0.00195 -0.03270 D96 3.06441 0.00028 0.00046 0.00408 0.00454 3.06896 D97 3.09286 0.00015 0.00070 0.00062 0.00133 3.09419 D98 -0.02618 -0.00028 -0.00000 -0.00140 -0.00140 -0.02758 D99 -0.48979 -0.00048 -0.00330 0.00999 0.00669 -0.48310 D100 1.57455 0.00007 -0.00398 0.01169 0.00771 1.58225 D101 -2.59717 -0.00016 -0.00348 0.00958 0.00610 -2.59107 D102 -2.59241 -0.00038 -0.00318 0.01014 0.00696 -2.58545 D103 -0.52808 0.00017 -0.00386 0.01184 0.00798 -0.52010 D104 1.58339 -0.00006 -0.00336 0.00973 0.00637 1.58976 D105 1.55279 -0.00015 -0.00366 0.01395 0.01028 1.56307 D106 -2.66606 0.00040 -0.00434 0.01564 0.01130 -2.65476 D107 -0.55459 0.00017 -0.00384 0.01354 0.00969 -0.54490 D108 -1.15079 -0.00028 -0.00538 -0.00406 -0.00944 -1.16023 D109 1.01138 -0.00009 -0.00493 -0.00275 -0.00767 1.00370 D110 -3.10939 -0.00012 -0.00463 -0.00656 -0.01119 -3.12058 D111 1.72426 -0.00040 0.00233 -0.01210 -0.00977 1.71448 D112 -0.59235 0.00019 0.00196 -0.01029 -0.00833 -0.60068 D113 -2.59067 -0.00009 0.00190 -0.01072 -0.00882 -2.59949 D114 0.20975 -0.00068 0.00154 -0.00553 -0.00399 0.20576 D115 2.32966 -0.00037 0.00234 -0.00465 -0.00232 2.32734 D116 -1.86034 -0.00125 0.00044 -0.00648 -0.00605 -1.86639 D117 3.05951 0.00044 -0.00002 -0.00209 -0.00209 3.05741 D118 -1.10377 0.00075 0.00078 -0.00121 -0.00042 -1.10419 D119 0.98941 -0.00014 -0.00111 -0.00304 -0.00415 0.98526 D120 -2.67690 -0.00014 0.00840 -0.01789 -0.00949 -2.68640 D121 -0.60683 0.00008 0.00657 -0.00985 -0.00330 -0.61012 D122 1.46146 -0.00011 0.00584 -0.01242 -0.00658 1.45487 D123 -0.57057 0.00033 0.00827 -0.01429 -0.00602 -0.57658 D124 1.49951 0.00055 0.00643 -0.00625 0.00018 1.49969 D125 -2.71539 0.00036 0.00571 -0.00882 -0.00311 -2.71850 D126 1.53295 -0.00069 0.00670 -0.01720 -0.01049 1.52246 D127 -2.68016 -0.00046 0.00487 -0.00916 -0.00429 -2.68445 D128 -0.61188 -0.00066 0.00414 -0.01172 -0.00758 -0.61946 D129 -2.90006 0.00069 0.00576 -0.00905 -0.00329 -2.90336 D130 -0.82102 0.00076 0.00481 -0.00367 0.00115 -0.81988 D131 1.25304 0.00053 0.00407 -0.00621 -0.00213 1.25091 D132 0.53118 -0.00035 0.00704 -0.01176 -0.00473 0.52645 D133 2.61022 -0.00028 0.00609 -0.00638 -0.00029 2.60993 D134 -1.59891 -0.00051 0.00536 -0.00893 -0.00356 -1.60247 D135 -2.94005 0.00039 0.01165 -0.00388 0.00777 -2.93228 D136 -0.93774 0.00041 0.01084 -0.00016 0.01069 -0.92706 D137 1.10916 0.00011 0.01130 -0.00062 0.01071 1.11987 D138 0.22446 0.00007 0.01414 -0.01139 0.00275 0.22721 D139 2.22677 0.00009 0.01333 -0.00767 0.00566 2.23243 D140 -2.00951 -0.00022 0.01380 -0.00813 0.00569 -2.00382 D141 -2.43752 -0.00002 -0.00982 0.00971 -0.00011 -2.43763 D142 -0.50486 0.00025 -0.00998 0.01054 0.00056 -0.50430 D143 1.94391 -0.00000 -0.00964 0.00963 -0.00001 1.94390 D144 2.89489 -0.00003 0.00614 -0.01258 -0.00645 2.88844 D145 -1.32030 -0.00005 0.00613 -0.01256 -0.00643 -1.32673 D146 0.79617 0.00001 0.00632 -0.01258 -0.00626 0.78990 D147 -0.33054 0.00008 -0.00781 0.02220 0.01439 -0.31615 D148 1.76882 0.00009 -0.00730 0.02135 0.01405 1.78287 D149 -2.43980 0.00015 -0.00746 0.02168 0.01422 -2.42558 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.145416 0.001800 NO RMS Displacement 0.026824 0.001200 NO Predicted change in Energy=-1.272174D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:37:55 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.104819 14.178284 -0.055876 2 8 0 21.457555 13.787512 -0.521515 3 8 0 19.422480 13.491354 1.144492 4 8 0 19.984590 15.800743 0.288807 5 6 0 20.597248 16.696569 -0.687589 6 1 0 20.235104 16.416524 -1.683471 7 1 0 21.684058 16.576046 -0.660393 8 6 0 20.300492 18.172996 -0.470261 9 1 0 20.778243 18.690804 -1.309821 10 8 0 18.871065 18.470533 -0.573615 11 6 0 18.389373 19.077714 0.588125 12 1 0 18.025835 20.090697 0.394781 13 7 0 17.179791 18.277568 0.987931 14 6 0 17.322852 16.943288 1.143256 15 1 0 18.293806 16.457314 1.080595 16 7 0 16.156253 16.316147 1.217962 17 6 0 15.186831 17.298816 1.064839 18 6 0 13.780661 17.209598 0.855870 19 8 0 13.065668 16.204977 0.760848 20 7 0 13.222353 18.499530 0.702740 21 1 0 12.212762 18.508718 0.602888 22 6 0 13.938767 19.678773 0.634268 23 7 0 13.222034 20.835437 0.519805 24 1 0 13.783871 21.655180 0.326487 25 1 0 12.313856 20.820716 0.075865 26 7 0 15.248841 19.733678 0.716586 27 6 0 15.831167 18.534522 0.914621 28 6 0 20.775555 18.858876 0.838096 29 1 0 21.544653 18.262649 1.340286 30 6 0 19.489830 18.996268 1.660326 31 1 0 19.339238 18.118056 2.297570 32 1 0 19.525339 19.885977 2.291289 33 8 0 21.240403 20.162316 0.581626 34 78 0 16.281062 14.271700 1.259887 35 7 0 17.653515 14.423765 2.814668 36 7 0 14.856359 14.167269 -0.270183 37 7 0 16.974061 12.306689 1.045771 38 1 0 16.677800 11.827863 0.195178 39 1 0 18.013154 12.514400 0.965053 40 1 0 16.808958 11.672296 1.828295 41 1 0 14.454816 13.240946 -0.421396 42 1 0 14.083992 14.806613 -0.004222 43 1 0 15.263186 14.478413 -1.154544 44 1 0 17.700945 15.366619 3.204291 45 1 0 17.458512 13.790643 3.591397 46 1 0 18.580346 14.173178 2.354551 47 15 0 22.663881 20.213826 -0.361497 48 8 0 22.261578 20.479722 -1.785628 49 8 0 23.462644 19.007153 0.041417 50 8 0 23.230550 21.598899 0.338366 51 6 0 23.843686 22.559446 -0.509053 52 1 0 23.914975 23.494448 0.058618 53 1 0 24.858488 22.250203 -0.798214 54 1 0 23.255947 22.719244 -1.419122 55 8 0 18.983781 14.031030 -1.278818 56 6 0 19.421074 13.623504 -2.582815 57 1 0 20.498334 13.759705 -2.695636 58 1 0 19.181796 12.563899 -2.741628 59 1 0 18.885062 14.226858 -3.322905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244466 0.0609272 0.0445409 Leave Link 202 at Mon Dec 8 19:37:55 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4697.0381577813 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:37:55 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= 19306 NPrTT= 120500 LenC2= 15239 LenP2D= 50519. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.55D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:37:56 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:37:56 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.024470 0.021031 0.014921 Rot= 1.000000 0.000078 -0.000065 0.000301 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31198637642 Leave Link 401 at Mon Dec 8 19:37:57 2025, MaxMem= 4026531840 cpu: 35.6 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47170043291 DIIS: error= 9.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47170043291 IErMin= 1 ErrMin= 9.14D-04 ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.901 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=4.75D-03 OVMax= 6.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 E= -2465.47358066238 Delta-E= -0.001880229463 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47358066238 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.226D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.226D-01 0.102D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.52D-03 DE=-1.88D-03 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 1.00D+00 1.06D+00 E= -2465.47356943613 Delta-E= 0.000011226242 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47358066238 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: -0.295D-01 0.623D+00 0.407D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.125D-01 0.599D+00 0.413D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.13D-03 DE= 1.12D-05 OVMax= 8.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.40D-06 CP: 1.00D+00 1.07D+00 4.68D-01 E= -2465.47361371264 Delta-E= -0.000044276508 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47361371264 IErMin= 4 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-02 0.143D+00 0.193D+00 0.673D+00 Coeff: -0.916D-02 0.143D+00 0.193D+00 0.673D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=1.94D-04 DE=-4.43D-05 OVMax= 2.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.08D+00 5.49D-01 7.86D-01 E= -2465.47361507262 Delta-E= -0.000001359977 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47361507262 IErMin= 5 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.265D-01 0.797D-01 0.422D+00 0.475D+00 Coeff: -0.271D-02 0.265D-01 0.797D-01 0.422D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=9.45D-05 DE=-1.36D-06 OVMax= 1.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 1.08D+00 5.47D-01 8.64D-01 5.95D-01 E= -2465.47361545084 Delta-E= -0.000000378222 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47361545084 IErMin= 6 ErrMin= 6.23D-06 ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 4.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04-0.866D-02 0.133D-01 0.126D+00 0.256D+00 0.614D+00 Coeff: -0.688D-04-0.866D-02 0.133D-01 0.126D+00 0.256D+00 0.614D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=2.61D-05 DE=-3.78D-07 OVMax= 6.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 1.08D+00 5.52D-01 8.75D-01 6.82D-01 CP: 7.18D-01 E= -2465.47361547603 Delta-E= -0.000000025186 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47361547603 IErMin= 7 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.844D-02 0.124D-02 0.435D-01 0.125D+00 0.403D+00 Coeff-Com: 0.436D+00 Coeff: 0.206D-03-0.844D-02 0.124D-02 0.435D-01 0.125D+00 0.403D+00 Coeff: 0.436D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.53D-05 DE=-2.52D-08 OVMax= 2.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.08D+00 5.53D-01 8.80D-01 6.81D-01 CP: 8.00D-01 6.67D-01 E= -2465.47361548300 Delta-E= -0.000000006972 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47361548300 IErMin= 8 ErrMin= 5.45D-07 ErrMax= 5.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.323D-02-0.105D-02 0.611D-02 0.300D-01 0.122D+00 Coeff-Com: 0.209D+00 0.637D+00 Coeff: 0.114D-03-0.323D-02-0.105D-02 0.611D-02 0.300D-01 0.122D+00 Coeff: 0.209D+00 0.637D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=4.40D-06 DE=-6.97D-09 OVMax= 8.82D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.08D+00 5.53D-01 8.82D-01 6.91D-01 CP: 8.14D-01 7.49D-01 8.36D-01 E= -2465.47361548315 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47361548315 IErMin= 9 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.353D-03-0.988D-03-0.538D-02-0.712D-02-0.641D-02 Coeff-Com: 0.429D-01 0.425D+00 0.553D+00 Coeff: 0.351D-04-0.353D-03-0.988D-03-0.538D-02-0.712D-02-0.641D-02 Coeff: 0.429D-01 0.425D+00 0.553D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.36D-06 DE=-1.57D-10 OVMax= 3.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.08D+00 5.53D-01 8.83D-01 6.93D-01 CP: 8.27D-01 7.66D-01 9.71D-01 7.56D-01 E= -2465.47361548355 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47361548355 IErMin=10 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-06 0.379D-03-0.354D-03-0.400D-02-0.915D-02-0.246D-01 Coeff-Com: -0.126D-01 0.128D+00 0.305D+00 0.617D+00 Coeff: 0.726D-06 0.379D-03-0.354D-03-0.400D-02-0.915D-02-0.246D-01 Coeff: -0.126D-01 0.128D+00 0.305D+00 0.617D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=9.93D-07 DE=-3.96D-10 OVMax= 1.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 1.00D+00 1.08D+00 5.53D-01 8.83D-01 6.93D-01 CP: 8.29D-01 7.82D-01 1.01D+00 8.35D-01 7.47D-01 E= -2465.47361548352 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.47361548355 IErMin=11 ErrMin= 4.46D-08 ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-05 0.239D-03-0.981D-04-0.165D-02-0.426D-02-0.126D-01 Coeff-Com: -0.108D-01 0.294D-01 0.111D+00 0.338D+00 0.550D+00 Coeff: -0.282D-05 0.239D-03-0.981D-04-0.165D-02-0.426D-02-0.126D-01 Coeff: -0.108D-01 0.294D-01 0.111D+00 0.338D+00 0.550D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=2.32D-07 DE= 3.46D-11 OVMax= 3.76D-07 SCF Done: E(RB3LYP) = -2465.47361548 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0386 KE= 2.373829431349D+03 PE=-1.516278076030D+04 EE= 5.626439555688D+03 Leave Link 502 at Mon Dec 8 19:38:28 2025, MaxMem= 4026531840 cpu: 730.2 elap: 30.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:38:28 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= 19306 NPrTT= 120500 LenC2= 15239 LenP2D= 50519. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:38:28 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:38:28 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:38:37 2025, MaxMem= 4026531840 cpu: 219.0 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26049151D+01-4.17811229D+00 1.87363064D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001199353 0.000683727 -0.001139234 2 8 0.000341980 -0.000179207 0.000139537 3 8 0.000865541 0.000468492 0.000748616 4 8 0.000005771 -0.000350056 -0.000214362 5 6 -0.000463447 -0.000211441 0.000066016 6 1 -0.000279399 0.000062436 0.000237682 7 1 0.000008422 -0.000233709 0.000394886 8 6 0.000742865 0.000905875 -0.000882177 9 1 0.000219438 0.000187910 0.000171897 10 8 -0.000012761 -0.000506370 0.000270018 11 6 -0.000399129 0.000650818 -0.000168616 12 1 -0.000132347 -0.000048855 0.000219038 13 7 0.000692199 -0.000603419 -0.000896012 14 6 -0.000230201 -0.001039300 0.000742104 15 1 -0.000203429 0.000162853 -0.000207567 16 7 -0.001072699 -0.000205886 0.000572936 17 6 -0.000105409 0.001024935 -0.000994281 18 6 0.001281910 0.001532693 0.000431774 19 8 -0.000679248 -0.001294159 -0.000203541 20 7 0.000018231 -0.000603490 -0.000211647 21 1 -0.000069495 -0.000096086 0.000063001 22 6 -0.001467374 0.001660045 0.000312880 23 7 0.000840506 -0.001253323 -0.000488879 24 1 0.000082486 -0.000044226 0.000127796 25 1 0.000021491 -0.000039246 0.000254865 26 7 0.000533635 -0.000226061 -0.000047101 27 6 0.000075432 0.000359563 0.000591127 28 6 0.000472783 0.000395979 0.000365855 29 1 -0.000076642 -0.000104920 -0.000021920 30 6 -0.000393518 0.000238715 -0.000273064 31 1 0.000123134 0.000020476 0.000041514 32 1 0.000082788 -0.000044210 0.000078482 33 8 -0.000600118 -0.000706446 0.000237403 34 78 0.000810659 -0.000686258 -0.000865945 35 7 0.000499756 0.002338734 0.001212851 36 7 -0.000498346 -0.000670831 -0.000190105 37 7 0.000137634 -0.000168178 0.000518157 38 1 -0.000070983 0.000250131 0.000020200 39 1 -0.000406528 0.000035481 -0.000313530 40 1 -0.000147839 -0.000403455 -0.000095123 41 1 0.000631771 0.000173446 0.000352027 42 1 0.000291078 0.000546883 -0.000121326 43 1 -0.000620725 0.000278974 -0.000391327 44 1 -0.000288350 -0.000477945 0.000155410 45 1 0.000351561 -0.000206729 -0.000159212 46 1 -0.000471381 -0.001378057 -0.001057419 47 15 0.000407935 0.000188181 0.000178489 48 8 0.000036112 -0.000085025 -0.000159535 49 8 -0.000134237 0.000063711 -0.000098674 50 8 0.000065064 -0.000329279 -0.000257418 51 6 0.000000386 0.000206658 -0.000160399 52 1 -0.000019444 -0.000018603 0.000029513 53 1 -0.000027473 -0.000037732 0.000099364 54 1 -0.000049941 -0.000042386 0.000083891 55 8 0.000641028 -0.000397799 0.000932103 56 6 -0.000234097 0.000190295 -0.000034453 57 1 0.000100013 0.000006792 0.000050163 58 1 -0.000084133 0.000078488 -0.000034396 59 1 0.000056439 -0.000019604 -0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338734 RMS 0.000537138 Leave Link 716 at Mon Dec 8 19:38:37 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 0.002985933 RMS 0.000631564 Search for a local minimum. Step number 45 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63156D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 42 41 43 44 45 DE= -1.50D-04 DEPred=-1.27D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 1.5388D+00 2.3812D-01 Trust test= 1.18D+00 RLast= 7.94D-02 DXMaxT set to 9.15D-01 ITU= 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00117 0.00205 0.00236 0.00488 0.00541 Eigenvalues --- 0.00647 0.00662 0.00775 0.00944 0.01131 Eigenvalues --- 0.01225 0.01287 0.01404 0.01622 0.01707 Eigenvalues --- 0.01824 0.01850 0.01969 0.02109 0.02245 Eigenvalues --- 0.02348 0.02405 0.02594 0.02790 0.02968 Eigenvalues --- 0.03165 0.03221 0.03340 0.03457 0.03546 Eigenvalues --- 0.03623 0.03694 0.03914 0.03927 0.04292 Eigenvalues --- 0.04336 0.04494 0.04811 0.05198 0.05411 Eigenvalues --- 0.05629 0.05686 0.05961 0.06205 0.06491 Eigenvalues --- 0.06835 0.06896 0.07241 0.07599 0.08009 Eigenvalues --- 0.08484 0.09100 0.09769 0.09917 0.10198 Eigenvalues --- 0.10220 0.10611 0.11720 0.11886 0.12389 Eigenvalues --- 0.12531 0.13277 0.13575 0.14079 0.14419 Eigenvalues --- 0.14894 0.15190 0.15365 0.15686 0.15790 Eigenvalues --- 0.15838 0.15886 0.15944 0.15962 0.15975 Eigenvalues --- 0.15996 0.16000 0.16005 0.16019 0.16051 Eigenvalues --- 0.16066 0.16092 0.16391 0.16582 0.16705 Eigenvalues --- 0.17298 0.17461 0.17693 0.19019 0.19426 Eigenvalues --- 0.19722 0.20342 0.20819 0.21393 0.21769 Eigenvalues --- 0.21977 0.23404 0.23564 0.23984 0.24557 Eigenvalues --- 0.24830 0.24929 0.24971 0.25097 0.25192 Eigenvalues --- 0.25327 0.25629 0.26002 0.27183 0.27390 Eigenvalues --- 0.27916 0.28774 0.29921 0.31600 0.33048 Eigenvalues --- 0.33226 0.33806 0.33975 0.34183 0.34203 Eigenvalues --- 0.34246 0.34305 0.34332 0.34390 0.34430 Eigenvalues --- 0.34451 0.34609 0.34692 0.34751 0.34907 Eigenvalues --- 0.35066 0.35745 0.36373 0.36938 0.37568 Eigenvalues --- 0.38797 0.40566 0.41180 0.41331 0.42809 Eigenvalues --- 0.43143 0.43270 0.43433 0.43482 0.43606 Eigenvalues --- 0.43722 0.43869 0.43924 0.44121 0.44303 Eigenvalues --- 0.44651 0.46442 0.47151 0.48630 0.49773 Eigenvalues --- 0.51000 0.52509 0.53986 0.54498 0.57751 Eigenvalues --- 0.61604 0.62882 0.65399 0.66259 0.66782 Eigenvalues --- 0.69456 0.77070 0.94204 1.66386 4.08514 Eigenvalues --- 23.80861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 RFO step: Lambda=-1.77999359D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.50D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9294276628D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.47D-03 Info= 0 Equed=N FErr= 1.13D-14 BErr= 5.49D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.02270 -1.02270 Iteration 1 RMS(Cart)= 0.03189027 RMS(Int)= 0.00023597 Iteration 2 RMS(Cart)= 0.00047822 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001174 ITry= 1 IFail=0 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 9.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80255 0.00032 0.00076 -0.00005 0.00071 2.80325 R2 2.91431 -0.00001 0.00108 -0.00187 -0.00078 2.91353 R3 3.14265 -0.00091 -0.00389 -0.00059 -0.00448 3.13817 R4 3.14740 -0.00097 0.00073 0.00385 0.00458 3.15198 R5 2.75874 -0.00021 0.00003 0.00033 0.00036 2.75910 R6 2.07126 -0.00014 -0.00078 -0.00005 -0.00084 2.07042 R7 2.06700 0.00004 0.00050 -0.00018 0.00033 2.06733 R8 2.87532 -0.00031 0.00018 0.00024 0.00042 2.87574 R9 2.07115 0.00005 0.00010 0.00014 0.00024 2.07140 R10 2.76603 0.00039 -0.00090 0.00055 -0.00034 2.76569 R11 2.93237 -0.00071 0.00048 0.00003 0.00050 2.93287 R12 2.63909 -0.00016 0.00013 -0.00123 -0.00108 2.63800 R13 2.06636 -0.00004 -0.00024 0.00003 -0.00020 2.06616 R14 2.84287 0.00037 0.00205 -0.00020 0.00184 2.84472 R15 2.90751 0.00026 -0.00057 0.00034 -0.00023 2.90728 R16 2.55281 0.00140 0.00056 0.00020 0.00076 2.55357 R17 2.59807 -0.00002 0.00025 0.00012 0.00037 2.59844 R18 2.05524 -0.00024 -0.00130 -0.00047 -0.00177 2.05347 R19 2.50689 0.00072 -0.00078 -0.00010 -0.00088 2.50601 R20 2.62452 -0.00023 0.00060 -0.00005 0.00055 2.62506 R21 3.87145 0.00039 0.00026 0.00143 0.00170 3.87314 R22 2.69174 -0.00065 -0.00008 -0.00088 -0.00096 2.69078 R23 2.64879 -0.00088 0.00014 -0.00062 -0.00048 2.64831 R24 2.33709 0.00146 -0.00006 0.00074 0.00068 2.33776 R25 2.67186 -0.00046 0.00077 -0.00047 0.00030 2.67216 R26 1.91724 0.00006 -0.00003 0.00008 0.00005 1.91729 R27 2.61066 0.00021 -0.00003 0.00016 0.00013 2.61079 R28 2.58048 -0.00162 -0.00119 -0.00111 -0.00231 2.57818 R29 2.48273 0.00060 0.00074 0.00046 0.00120 2.48393 R30 1.91321 -0.00002 -0.00046 0.00001 -0.00045 1.91277 R31 1.91048 -0.00013 -0.00076 -0.00009 -0.00085 1.90963 R32 2.54679 -0.00007 -0.00013 -0.00006 -0.00019 2.54660 R33 2.06939 -0.00001 -0.00011 0.00001 -0.00010 2.06929 R34 2.89568 0.00009 0.00116 0.00027 0.00141 2.89709 R35 2.65963 -0.00080 0.00144 -0.00121 0.00023 2.65986 R36 2.07010 -0.00001 -0.00011 -0.00005 -0.00015 2.06995 R37 2.06228 0.00001 -0.00006 0.00001 -0.00005 2.06223 R38 3.22829 0.00039 0.00121 0.00059 0.00179 3.23009 R39 3.92958 0.00020 -0.00324 0.00451 0.00126 3.93084 R40 3.95572 0.00037 0.00424 -0.00143 0.00281 3.95852 R41 3.95823 0.00008 -0.00035 -0.00020 -0.00055 3.95767 R42 1.92995 -0.00040 0.00007 -0.00058 -0.00051 1.92945 R43 1.92917 -0.00006 0.00006 -0.00009 -0.00003 1.92914 R44 2.01193 0.00037 0.00947 -0.00727 0.00220 2.01414 R45 1.92917 -0.00046 -0.00034 -0.00064 -0.00098 1.92819 R46 1.96026 0.00009 0.00044 0.00045 0.00089 1.96116 R47 1.93123 0.00018 -0.00036 0.00037 0.00001 1.93124 R48 1.92766 -0.00011 -0.00020 -0.00014 -0.00034 1.92732 R49 2.00825 -0.00037 -0.00455 0.00126 -0.00329 2.00496 R50 1.92906 0.00020 0.00026 0.00017 0.00043 1.92949 R51 2.84132 0.00013 0.00028 0.00034 0.00062 2.84194 R52 2.83863 -0.00015 -0.00011 -0.00007 -0.00018 2.83845 R53 3.12197 -0.00028 0.00002 -0.00148 -0.00147 3.12050 R54 2.68361 0.00000 0.00037 -0.00003 0.00034 2.68396 R55 2.07144 -0.00000 -0.00002 0.00002 -0.00000 2.07143 R56 2.07790 -0.00004 -0.00003 -0.00013 -0.00016 2.07774 R57 2.06940 -0.00005 -0.00006 -0.00034 -0.00040 2.06900 R58 2.71076 -0.00009 0.00060 -0.00036 0.00024 2.71100 R59 2.06298 0.00009 -0.00012 0.00006 -0.00006 2.06292 R60 2.07460 -0.00005 -0.00018 -0.00003 -0.00020 2.07440 R61 2.06930 -0.00003 0.00005 0.00018 0.00023 2.06953 A1 2.13009 -0.00052 -0.00150 0.00295 0.00145 2.13154 A2 1.96935 -0.00007 0.00016 0.00021 0.00036 1.96971 A3 1.93917 0.00057 -0.00032 -0.00043 -0.00075 1.93842 A4 1.81445 -0.00119 0.00053 0.00024 0.00076 1.81522 A5 1.80733 0.00091 -0.00023 -0.00431 -0.00454 1.80279 A6 1.76174 0.00051 0.00204 0.00076 0.00280 1.76453 A7 2.01496 0.00208 0.00322 -0.00041 0.00281 2.01777 A8 1.88836 0.00125 -0.00051 0.00078 0.00028 1.88864 A9 1.91000 -0.00043 0.00036 -0.00254 -0.00217 1.90783 A10 2.00210 -0.00185 -0.00249 0.00198 -0.00052 2.00158 A11 1.89941 0.00003 0.00079 0.00081 0.00160 1.90101 A12 1.88942 0.00081 0.00133 -0.00116 0.00017 1.88959 A13 1.87251 0.00025 0.00068 0.00012 0.00079 1.87330 A14 1.83797 0.00123 0.00096 0.00034 0.00129 1.83926 A15 1.95803 0.00125 -0.00086 0.00019 -0.00065 1.95738 A16 2.08244 -0.00299 -0.00252 -0.00087 -0.00337 2.07907 A17 1.84997 -0.00071 0.00013 0.00020 0.00034 1.85031 A18 1.87926 0.00071 0.00198 -0.00132 0.00067 1.87993 A19 1.84280 0.00065 0.00070 0.00145 0.00209 1.84489 A20 1.94602 -0.00038 0.00132 0.00064 0.00191 1.94793 A21 1.95019 0.00116 -0.00004 0.00122 0.00119 1.95138 A22 1.84124 -0.00133 0.00253 -0.00256 -0.00002 1.84122 A23 1.88598 -0.00028 -0.00027 0.00113 0.00083 1.88681 A24 1.84669 -0.00079 -0.00130 -0.00104 -0.00234 1.84435 A25 1.99330 -0.00105 -0.00005 0.00123 0.00118 1.99448 A26 1.94091 0.00232 -0.00067 -0.00035 -0.00101 1.93990 A27 2.06093 0.00208 0.00352 -0.00200 0.00150 2.06243 A28 2.31194 -0.00200 -0.00087 -0.00253 -0.00344 2.30850 A29 1.86985 -0.00019 0.00012 -0.00041 -0.00030 1.86955 A30 2.12853 0.00017 0.00025 -0.00146 -0.00122 2.12731 A31 1.96090 -0.00058 0.00034 -0.00002 0.00034 1.96124 A32 2.18596 0.00032 -0.00025 0.00057 0.00031 2.18627 A33 1.84744 0.00002 -0.00038 0.00017 -0.00022 1.84722 A34 2.00352 0.00177 0.00024 -0.00055 -0.00033 2.00319 A35 2.42017 -0.00182 0.00146 -0.00183 -0.00038 2.41979 A36 2.29285 -0.00091 -0.00018 -0.00060 -0.00080 2.29206 A37 1.89095 0.00046 0.00053 -0.00022 0.00032 1.89127 A38 2.08667 0.00042 0.00023 -0.00010 0.00012 2.08680 A39 2.25606 -0.00034 0.00070 -0.00003 0.00067 2.25673 A40 1.92683 0.00024 -0.00024 0.00038 0.00014 1.92697 A41 2.09959 0.00009 -0.00047 -0.00038 -0.00084 2.09874 A42 1.99529 0.00003 -0.00040 -0.00029 -0.00070 1.99460 A43 2.18873 -0.00027 0.00033 -0.00046 -0.00013 2.18860 A44 2.09836 0.00023 0.00003 0.00058 0.00060 2.09896 A45 2.04317 0.00030 0.00053 0.00065 0.00118 2.04435 A46 2.15277 -0.00025 -0.00006 -0.00039 -0.00045 2.15231 A47 2.08660 -0.00004 -0.00038 -0.00026 -0.00064 2.08596 A48 1.99387 -0.00008 0.00089 0.00027 0.00113 1.99500 A49 2.08975 0.00009 0.00160 0.00052 0.00209 2.09184 A50 2.01136 0.00012 0.00350 0.00061 0.00407 2.01543 A51 1.98546 0.00011 -0.00033 0.00022 -0.00010 1.98536 A52 1.85505 0.00031 -0.00057 0.00049 -0.00007 1.85498 A53 2.21178 -0.00005 0.00014 -0.00024 -0.00010 2.21167 A54 2.21623 -0.00025 0.00047 -0.00032 0.00014 2.21637 A55 1.94016 0.00004 0.00014 -0.00116 -0.00099 1.93917 A56 1.80820 -0.00064 0.00066 0.00150 0.00207 1.81027 A57 1.93566 0.00008 0.00345 -0.00102 0.00244 1.93810 A58 1.97364 0.00003 -0.00164 -0.00077 -0.00239 1.97126 A59 1.93461 -0.00003 -0.00118 0.00003 -0.00118 1.93343 A60 1.86698 0.00051 -0.00124 0.00157 0.00034 1.86732 A61 1.80384 0.00038 0.00162 0.00237 0.00392 1.80776 A62 1.92783 0.00016 0.00031 0.00036 0.00068 1.92851 A63 1.96387 -0.00025 0.00002 0.00030 0.00034 1.96421 A64 1.93436 -0.00015 -0.00048 -0.00006 -0.00054 1.93382 A65 1.93482 -0.00016 -0.00074 -0.00133 -0.00204 1.93278 A66 1.89835 0.00003 -0.00065 -0.00147 -0.00213 1.89622 A67 1.98640 -0.00029 0.00078 -0.00159 -0.00081 1.98558 A68 1.55333 0.00078 0.00178 -0.00014 0.00165 1.55498 A69 1.56416 -0.00087 -0.00130 -0.00042 -0.00172 1.56244 A70 1.49740 0.00019 -0.00361 0.00524 0.00164 1.49904 A71 1.67464 -0.00015 0.00154 -0.00397 -0.00244 1.67220 A72 1.96428 0.00041 0.00125 0.00061 0.00186 1.96614 A73 1.97954 0.00033 0.00242 0.00188 0.00429 1.98382 A74 1.80721 -0.00192 -0.00716 -0.00422 -0.01137 1.79584 A75 1.86623 -0.00021 -0.00080 0.00026 -0.00056 1.86567 A76 1.91956 0.00105 0.00486 0.00275 0.00762 1.92718 A77 1.92744 0.00039 -0.00044 -0.00129 -0.00172 1.92572 A78 2.00561 -0.00085 -0.00031 -0.00417 -0.00448 2.00114 A79 1.86357 -0.00025 0.00056 -0.00139 -0.00083 1.86274 A80 1.92453 0.00105 -0.00231 0.00349 0.00118 1.92570 A81 1.88007 0.00054 0.00345 0.00143 0.00488 1.88495 A82 1.88038 -0.00007 0.00063 0.00032 0.00095 1.88133 A83 1.90776 -0.00044 -0.00201 0.00042 -0.00160 1.90616 A84 2.01475 -0.00036 -0.00481 -0.00251 -0.00732 2.00743 A85 1.71924 -0.00020 0.00477 -0.00073 0.00404 1.72328 A86 2.03884 0.00055 0.00070 0.00257 0.00326 2.04209 A87 1.88850 -0.00003 0.00169 -0.00108 0.00065 1.88914 A88 1.87603 -0.00002 0.00078 -0.00063 0.00015 1.87618 A89 1.91541 0.00002 -0.00279 0.00246 -0.00036 1.91505 A90 1.88104 0.00002 0.00026 -0.00046 -0.00020 1.88084 A91 1.84500 -0.00003 -0.00041 -0.00035 -0.00076 1.84424 A92 1.64809 0.00007 0.00060 0.00152 0.00212 1.65021 A93 2.13933 -0.00014 -0.00110 -0.00005 -0.00115 2.13818 A94 1.92278 0.00002 0.00064 -0.00002 0.00062 1.92340 A95 1.95784 0.00012 0.00036 -0.00027 0.00009 1.95793 A96 2.05147 0.00019 0.00048 0.00303 0.00351 2.05498 A97 1.87130 -0.00003 0.00013 -0.00017 -0.00005 1.87125 A98 1.94461 -0.00009 -0.00043 -0.00085 -0.00129 1.94332 A99 1.94216 -0.00009 0.00015 -0.00024 -0.00008 1.94208 A100 1.89237 0.00004 0.00015 0.00033 0.00048 1.89284 A101 1.91858 0.00005 -0.00029 0.00058 0.00028 1.91886 A102 1.89423 0.00013 0.00028 0.00039 0.00067 1.89490 A103 2.07992 0.00036 -0.00013 0.00015 0.00002 2.07994 A104 1.93834 -0.00008 -0.00040 -0.00029 -0.00069 1.93764 A105 1.91693 0.00001 -0.00030 -0.00120 -0.00150 1.91543 A106 1.88455 0.00007 0.00022 0.00179 0.00201 1.88657 A107 1.89710 0.00006 0.00009 -0.00009 -0.00000 1.89709 A108 1.92244 0.00000 0.00022 0.00012 0.00035 1.92279 A109 1.90429 -0.00005 0.00017 -0.00034 -0.00017 1.90412 A110 3.23880 -0.00103 0.00023 -0.00439 -0.00416 3.23464 A111 3.17204 0.00004 -0.00207 0.00127 -0.00080 3.17124 A112 2.85338 0.00049 0.00147 0.00198 0.00344 2.85682 A113 3.12370 0.00014 0.00513 -0.00249 0.00264 3.12634 D1 0.76928 -0.00027 0.00763 -0.02855 -0.02092 0.74835 D2 3.11255 -0.00201 0.00620 -0.02429 -0.01810 3.09446 D3 -1.30144 -0.00121 0.00675 -0.02859 -0.02184 -1.32328 D4 -0.04266 -0.00014 -0.00996 -0.02234 -0.03230 -0.07495 D5 -2.35860 -0.00055 -0.00765 -0.02258 -0.03024 -2.38884 D6 2.04978 0.00031 -0.00879 -0.02187 -0.03065 2.01913 D7 0.87801 0.00036 0.01204 -0.02538 -0.01335 0.86466 D8 -1.18914 -0.00016 0.01118 -0.02538 -0.01420 -1.20333 D9 2.98894 0.00109 0.01173 -0.02499 -0.01326 2.97568 D10 -3.08540 -0.00160 0.00610 -0.00911 -0.00301 -3.08841 D11 -1.08097 -0.00111 0.00638 -0.00858 -0.00218 -1.08315 D12 1.08634 -0.00159 0.00435 -0.00707 -0.00273 1.08361 D13 -0.97506 -0.00063 0.00479 -0.00765 -0.00286 -0.97792 D14 1.02937 -0.00014 0.00507 -0.00712 -0.00204 1.02733 D15 -3.08650 -0.00061 0.00304 -0.00561 -0.00259 -3.08909 D16 1.07212 -0.00004 0.00676 -0.00723 -0.00047 1.07165 D17 3.07655 0.00045 0.00704 -0.00670 0.00035 3.07690 D18 -1.03932 -0.00002 0.00501 -0.00520 -0.00020 -1.03952 D19 2.14724 -0.00268 0.00164 0.00470 0.00635 2.15359 D20 -2.13884 -0.00099 0.00242 0.00532 0.00776 -2.13109 D21 -0.14797 -0.00022 0.00501 0.00456 0.00958 -0.13839 D22 0.30110 0.00002 -0.00651 -0.01209 -0.01860 0.28250 D23 -1.82381 0.00035 -0.00502 -0.01147 -0.01649 -1.84030 D24 2.46187 0.00007 -0.00545 -0.01363 -0.01907 2.44279 D25 -1.78949 -0.00016 -0.00770 -0.01085 -0.01856 -1.80805 D26 2.36878 0.00017 -0.00621 -0.01024 -0.01645 2.35234 D27 0.37127 -0.00011 -0.00664 -0.01239 -0.01903 0.35225 D28 2.52322 0.00003 -0.00903 -0.01118 -0.02021 2.50301 D29 0.39831 0.00036 -0.00755 -0.01056 -0.01810 0.38021 D30 -1.59920 0.00008 -0.00797 -0.01271 -0.02068 -1.61988 D31 2.03863 -0.00085 -0.00088 0.00660 0.00571 2.04434 D32 -2.24597 -0.00197 -0.00101 0.00452 0.00351 -2.24246 D33 -0.16857 -0.00012 -0.00059 0.00333 0.00274 -0.16583 D34 0.94779 -0.00160 0.00261 -0.00685 -0.00425 0.94354 D35 -1.84848 -0.00125 -0.00888 0.01371 0.00481 -1.84367 D36 3.01687 -0.00128 0.00315 -0.00715 -0.00400 3.01287 D37 0.22060 -0.00092 -0.00834 0.01340 0.00506 0.22566 D38 -1.09270 -0.00168 0.00181 -0.00654 -0.00472 -1.09742 D39 2.39421 -0.00132 -0.00968 0.01402 0.00434 2.39856 D40 0.41544 0.00044 -0.00417 -0.00980 -0.01398 0.40146 D41 -1.65445 0.00033 -0.00465 -0.01120 -0.01586 -1.67031 D42 2.50356 0.00035 -0.00405 -0.00978 -0.01384 2.48972 D43 -1.76637 -0.00012 -0.00388 -0.01314 -0.01703 -1.78339 D44 2.44693 -0.00023 -0.00436 -0.01455 -0.01890 2.42803 D45 0.32176 -0.00021 -0.00376 -0.01313 -0.01689 0.30487 D46 2.42842 -0.00006 -0.00165 -0.01240 -0.01406 2.41436 D47 0.35853 -0.00017 -0.00213 -0.01381 -0.01594 0.34259 D48 -1.76664 -0.00015 -0.00153 -0.01239 -0.01392 -1.78056 D49 0.10286 0.00029 -0.00432 0.00974 0.00542 0.10828 D50 -2.91141 0.00101 -0.00706 0.01701 0.00995 -2.90146 D51 2.98008 -0.00046 0.00408 -0.00632 -0.00224 2.97784 D52 -0.03419 0.00026 0.00134 0.00095 0.00229 -0.03191 D53 2.84729 0.00011 0.01046 -0.02112 -0.01067 2.83662 D54 -0.27781 0.00002 0.00813 -0.01662 -0.00849 -0.28630 D55 0.02354 0.00006 -0.00067 -0.00202 -0.00269 0.02086 D56 -3.10156 -0.00004 -0.00300 0.00249 -0.00051 -3.10207 D57 0.02968 -0.00045 -0.00145 0.00057 -0.00088 0.02880 D58 3.03662 -0.00084 0.00585 -0.01178 -0.00594 3.03067 D59 -2.97960 0.00031 -0.00434 0.00830 0.00396 -2.97564 D60 0.02733 -0.00008 0.00296 -0.00405 -0.00110 0.02623 D61 2.95192 0.00025 0.00496 -0.00818 -0.00322 2.94870 D62 -0.01362 0.00045 0.00097 -0.00183 -0.00086 -0.01448 D63 -0.00407 0.00025 -0.00486 0.00860 0.00374 -0.00033 D64 -2.96961 0.00046 -0.00884 0.01495 0.00611 -2.96351 D65 0.89814 -0.00067 -0.01566 0.01660 0.00093 0.89907 D66 -2.26922 -0.00054 -0.01012 0.01390 0.00377 -2.26546 D67 -2.44027 -0.00084 -0.00529 -0.00116 -0.00645 -2.44672 D68 0.67556 -0.00070 0.00025 -0.00385 -0.00361 0.67194 D69 -1.93352 -0.00026 -0.00783 0.01369 0.00588 -1.92764 D70 -0.00443 -0.00030 -0.00392 0.01229 0.00835 0.00392 D71 1.98573 0.00011 -0.00320 0.01712 0.01392 1.99965 D72 0.87525 -0.00036 0.00289 -0.00430 -0.00139 0.87387 D73 2.80434 -0.00040 0.00680 -0.00570 0.00109 2.80543 D74 -1.48868 0.00002 0.00751 -0.00087 0.00666 -1.48202 D75 0.00301 0.00007 -0.00151 0.00098 -0.00053 0.00247 D76 -3.09780 0.00012 -0.00132 0.00174 0.00042 -3.09738 D77 2.95230 -0.00018 0.00287 -0.00598 -0.00311 2.94919 D78 -0.14850 -0.00012 0.00305 -0.00521 -0.00216 -0.15067 D79 -0.00630 -0.00032 -0.00018 0.00239 0.00220 -0.00410 D80 3.11874 -0.00022 0.00215 -0.00213 0.00002 3.11876 D81 -2.99621 0.00002 -0.00356 0.00792 0.00435 -2.99186 D82 0.12883 0.00012 -0.00123 0.00340 0.00217 0.13100 D83 -3.08383 0.00001 -0.00373 -0.00067 -0.00439 -3.08822 D84 0.10093 -0.00002 -0.00264 0.00399 0.00135 0.10228 D85 0.09434 0.00007 -0.00359 0.00001 -0.00358 0.09076 D86 -3.00409 0.00004 -0.00250 0.00467 0.00216 -3.00193 D87 -3.11262 -0.00005 -0.00248 -0.00049 -0.00297 -3.11559 D88 -0.01003 0.00007 0.00009 -0.00030 -0.00021 -0.01025 D89 0.07450 -0.00007 -0.00132 0.00444 0.00312 0.07762 D90 -3.10610 0.00005 0.00124 0.00463 0.00588 -3.10022 D91 -2.98133 -0.00002 -0.00045 0.00246 0.00200 -2.97933 D92 -0.49024 0.00021 0.00984 0.00480 0.01465 -0.47559 D93 0.19772 -0.00013 -0.00292 0.00228 -0.00065 0.19707 D94 2.68882 0.00010 0.00736 0.00462 0.01200 2.70082 D95 -0.03270 -0.00004 0.00200 -0.00213 -0.00013 -0.03283 D96 3.06896 0.00010 0.00465 -0.00191 0.00273 3.07169 D97 3.09419 0.00009 0.00136 -0.00481 -0.00346 3.09073 D98 -0.02758 -0.00003 -0.00143 0.00059 -0.00084 -0.02843 D99 -0.48310 -0.00043 0.00684 0.01215 0.01900 -0.46410 D100 1.58225 -0.00010 0.00788 0.01387 0.02175 1.60400 D101 -2.59107 -0.00027 0.00624 0.01109 0.01733 -2.57374 D102 -2.58545 -0.00008 0.00712 0.01301 0.02015 -2.56530 D103 -0.52010 0.00025 0.00816 0.01473 0.02289 -0.49721 D104 1.58976 0.00007 0.00652 0.01195 0.01848 1.60824 D105 1.56307 -0.00042 0.01051 0.01237 0.02289 1.58596 D106 -2.65476 -0.00009 0.01156 0.01409 0.02563 -2.62913 D107 -0.54490 -0.00027 0.00991 0.01130 0.02122 -0.52368 D108 -1.16023 -0.00008 -0.00966 0.01591 0.00622 -1.15401 D109 1.00370 0.00001 -0.00785 0.01370 0.00585 1.00955 D110 -3.12058 0.00037 -0.01144 0.01380 0.00240 -3.11818 D111 1.71448 -0.00013 -0.00999 -0.00072 -0.01071 1.70378 D112 -0.60068 0.00006 -0.00851 -0.00010 -0.00862 -0.60929 D113 -2.59949 -0.00009 -0.00902 -0.00026 -0.00928 -2.60877 D114 0.20576 -0.00034 -0.00408 -0.00334 -0.00742 0.19834 D115 2.32734 -0.00006 -0.00237 -0.00112 -0.00349 2.32385 D116 -1.86639 -0.00064 -0.00618 -0.00438 -0.01055 -1.87694 D117 3.05741 0.00018 -0.00214 -0.00151 -0.00365 3.05376 D118 -1.10419 0.00047 -0.00043 0.00071 0.00028 -1.10391 D119 0.98526 -0.00011 -0.00424 -0.00255 -0.00679 0.97847 D120 -2.68640 -0.00003 -0.00971 -0.00270 -0.01242 -2.69881 D121 -0.61012 0.00003 -0.00337 -0.00517 -0.00856 -0.61868 D122 1.45487 -0.00012 -0.00673 -0.00372 -0.01046 1.44441 D123 -0.57658 0.00028 -0.00615 -0.00153 -0.00767 -0.58425 D124 1.49969 0.00034 0.00019 -0.00400 -0.00381 1.49588 D125 -2.71850 0.00018 -0.00318 -0.00255 -0.00572 -2.72422 D126 1.52246 -0.00031 -0.01073 -0.00435 -0.01508 1.50738 D127 -2.68445 -0.00025 -0.00439 -0.00683 -0.01122 -2.69567 D128 -0.61946 -0.00040 -0.00775 -0.00537 -0.01313 -0.63259 D129 -2.90336 0.00035 -0.00337 -0.00045 -0.00382 -2.90717 D130 -0.81988 0.00035 0.00117 -0.00216 -0.00098 -0.82086 D131 1.25091 0.00025 -0.00218 -0.00057 -0.00274 1.24817 D132 0.52645 -0.00014 -0.00483 -0.00243 -0.00726 0.51919 D133 2.60993 -0.00014 -0.00029 -0.00414 -0.00443 2.60550 D134 -1.60247 -0.00024 -0.00364 -0.00254 -0.00618 -1.60866 D135 -2.93228 0.00039 0.00795 -0.00040 0.00754 -2.92474 D136 -0.92706 0.00009 0.01093 -0.00307 0.00785 -0.91920 D137 1.11987 0.00022 0.01095 0.00052 0.01146 1.13134 D138 0.22721 0.00024 0.00281 0.00209 0.00490 0.23211 D139 2.23243 -0.00005 0.00579 -0.00058 0.00521 2.23764 D140 -2.00382 0.00008 0.00582 0.00301 0.00882 -1.99500 D141 -2.43763 0.00009 -0.00011 0.02769 0.02757 -2.41006 D142 -0.50430 0.00013 0.00057 0.02783 0.02839 -0.47591 D143 1.94390 0.00006 -0.00001 0.02744 0.02742 1.97132 D144 2.88844 -0.00001 -0.00659 -0.01798 -0.02457 2.86387 D145 -1.32673 -0.00003 -0.00658 -0.01817 -0.02475 -1.35147 D146 0.78990 0.00000 -0.00641 -0.01843 -0.02484 0.76507 D147 -0.31615 0.00009 0.01472 0.03178 0.04649 -0.26966 D148 1.78287 0.00012 0.01437 0.03069 0.04506 1.82793 D149 -2.42558 0.00010 0.01454 0.03065 0.04519 -2.38040 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.205310 0.001800 NO RMS Displacement 0.031991 0.001200 NO Predicted change in Energy=-9.162121D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:38:38 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.096971 14.189630 -0.056067 2 8 0 21.433814 13.795487 -0.564037 3 8 0 19.447058 13.502214 1.161364 4 8 0 19.991690 15.809646 0.293535 5 6 0 20.599093 16.707183 -0.684855 6 1 0 20.235985 16.425674 -1.679485 7 1 0 21.686384 16.589433 -0.657732 8 6 0 20.297312 18.182730 -0.466914 9 1 0 20.773419 18.703832 -1.305538 10 8 0 18.866855 18.474474 -0.569982 11 6 0 18.382364 19.086661 0.587270 12 1 0 18.008955 20.094699 0.387604 13 7 0 17.178318 18.280283 0.994865 14 6 0 17.328174 16.946998 1.155732 15 1 0 18.301546 16.467540 1.096791 16 7 0 16.165407 16.313131 1.224982 17 6 0 15.190954 17.289843 1.063306 18 6 0 13.787751 17.190631 0.842681 19 8 0 13.079896 16.181121 0.741550 20 7 0 13.221496 18.476548 0.683615 21 1 0 12.213148 18.477426 0.571300 22 6 0 13.930321 19.660638 0.618546 23 7 0 13.208686 20.811728 0.493727 24 1 0 13.766378 21.634312 0.301714 25 1 0 12.299669 20.790248 0.052818 26 7 0 15.240002 19.724115 0.710529 27 6 0 15.828343 18.529074 0.914880 28 6 0 20.771874 18.865186 0.843724 29 1 0 21.528661 18.258854 1.352357 30 6 0 19.483410 19.020918 1.659770 31 1 0 19.330384 18.155815 2.313999 32 1 0 19.522204 19.921256 2.275228 33 8 0 21.257968 20.161745 0.591128 34 78 0 16.302762 14.268524 1.263658 35 7 0 17.667793 14.422752 2.825635 36 7 0 14.888914 14.161916 -0.278319 37 7 0 16.999006 12.305028 1.049028 38 1 0 16.708983 11.835926 0.191115 39 1 0 18.037978 12.508980 0.981061 40 1 0 16.823700 11.663681 1.823924 41 1 0 14.498588 13.232185 -0.434417 42 1 0 14.110971 14.796193 -0.014641 43 1 0 15.298844 14.480339 -1.158653 44 1 0 17.714969 15.365441 3.214982 45 1 0 17.474146 13.790040 3.603016 46 1 0 18.591671 14.165935 2.360340 47 15 0 22.685729 20.191259 -0.348178 48 8 0 22.290454 20.450718 -1.775809 49 8 0 23.468211 18.977512 0.064945 50 8 0 23.268334 21.573432 0.342439 51 6 0 23.865603 22.538298 -0.511682 52 1 0 23.925309 23.477059 0.051095 53 1 0 24.883701 22.240799 -0.801261 54 1 0 23.273322 22.684907 -1.420771 55 8 0 18.936411 14.041572 -1.244874 56 6 0 19.337404 13.669657 -2.571131 57 1 0 20.414716 13.787780 -2.702062 58 1 0 19.073151 12.620737 -2.758048 59 1 0 18.798732 14.306773 -3.280541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250248 0.0609942 0.0446879 Leave Link 202 at Mon Dec 8 19:38:38 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4701.2120138622 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:38:38 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= 19306 NPrTT= 120500 LenC2= 15248 LenP2D= 50575. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.57D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 565 566 566 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:38:38 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:38:38 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.015415 -0.008882 -0.004616 Rot= 1.000000 0.000112 0.000219 -0.000041 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31183405534 Leave Link 401 at Mon Dec 8 19:38:40 2025, MaxMem= 4026531840 cpu: 35.6 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47067716382 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47067716382 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.911 Goal= None Shift= 0.000 GapD= 1.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.31D-04 MaxDP=6.95D-03 OVMax= 8.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2465.47369523570 Delta-E= -0.003018071877 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47369523570 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.598D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=9.05D-04 DE=-3.02D-03 OVMax= 1.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 1.07D+00 E= -2465.47370205986 Delta-E= -0.000006824158 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47370205986 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 2.46D-05 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: -0.429D-01 0.629D+00 0.413D+00 Coeff-En: 0.000D+00 0.413D+00 0.587D+00 Coeff: -0.190D-01 0.509D+00 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=8.59D-04 DE=-6.82D-06 OVMax= 1.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.68D-06 CP: 1.00D+00 1.08D+00 3.23D-01 E= -2465.47372268665 Delta-E= -0.000020626792 Rises=F Damp=F DIIS: error= 9.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47372268665 IErMin= 4 ErrMin= 9.52D-05 ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 2.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.156D+00 0.346D+00 0.510D+00 Coeff: -0.122D-01 0.156D+00 0.346D+00 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=4.07D-04 DE=-2.06D-05 OVMax= 5.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.08D+00 5.30D-01 5.70D-01 E= -2465.47373049924 Delta-E= -0.000007812590 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47373049924 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02 0.417D-01 0.177D+00 0.315D+00 0.470D+00 Coeff: -0.376D-02 0.417D-01 0.177D+00 0.315D+00 0.470D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=9.23D-05 DE=-7.81D-06 OVMax= 1.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.80D-07 CP: 1.00D+00 1.08D+00 5.34D-01 6.30D-01 6.05D-01 E= -2465.47373081741 Delta-E= -0.000000318171 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47373081741 IErMin= 6 ErrMin= 5.57D-06 ErrMax= 5.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 4.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03-0.548D-03 0.484D-01 0.102D+00 0.263D+00 0.587D+00 Coeff: -0.331D-03-0.548D-03 0.484D-01 0.102D+00 0.263D+00 0.587D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=2.68D-05 DE=-3.18D-07 OVMax= 4.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.08D+00 5.39D-01 6.40D-01 6.51D-01 CP: 6.45D-01 E= -2465.47373084224 Delta-E= -0.000000024830 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47373084224 IErMin= 7 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.510D-02 0.103D-01 0.278D-01 0.108D+00 0.344D+00 Coeff-Com: 0.516D+00 Coeff: 0.194D-03-0.510D-02 0.103D-01 0.278D-01 0.108D+00 0.344D+00 Coeff: 0.516D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=7.99D-06 DE=-2.48D-08 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.31D-08 CP: 1.00D+00 1.08D+00 5.39D-01 6.41D-01 6.62D-01 CP: 7.20D-01 6.90D-01 E= -2465.47373084604 Delta-E= -0.000000003794 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47373084604 IErMin= 8 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 4.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.296D-02 0.116D-02 0.601D-02 0.363D-01 0.139D+00 Coeff-Com: 0.293D+00 0.527D+00 Coeff: 0.145D-03-0.296D-02 0.116D-02 0.601D-02 0.363D-01 0.139D+00 Coeff: 0.293D+00 0.527D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=3.81D-06 DE=-3.79D-09 OVMax= 5.45D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.08D+00 5.39D-01 6.41D-01 6.67D-01 CP: 7.29D-01 7.57D-01 7.77D-01 E= -2465.47373084646 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47373084646 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.785D-03-0.105D-02-0.126D-02 0.212D-02 0.197D-01 Coeff-Com: 0.758D-01 0.292D+00 0.613D+00 Coeff: 0.490D-04-0.785D-03-0.105D-02-0.126D-02 0.212D-02 0.197D-01 Coeff: 0.758D-01 0.292D+00 0.613D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.54D-06 DE=-4.21D-10 OVMax= 2.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.08D+00 5.39D-01 6.42D-01 6.69D-01 CP: 7.35D-01 7.78D-01 8.92D-01 8.21D-01 E= -2465.47373084642 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47373084646 IErMin=10 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-05 0.832D-04-0.883D-03-0.194D-02-0.559D-02-0.139D-01 Coeff-Com: -0.758D-02 0.857D-01 0.388D+00 0.556D+00 Coeff: 0.330D-05 0.832D-04-0.883D-03-0.194D-02-0.559D-02-0.139D-01 Coeff: -0.758D-02 0.857D-01 0.388D+00 0.556D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=9.59D-07 DE= 3.73D-11 OVMax= 1.56D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.29D-09 CP: 1.00D+00 1.08D+00 5.39D-01 6.42D-01 6.69D-01 CP: 7.36D-01 7.92D-01 9.16D-01 9.51D-01 7.00D-01 E= -2465.47373084656 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47373084656 IErMin=11 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-05 0.173D-03-0.376D-03-0.982D-03-0.375D-02-0.116D-01 Coeff-Com: -0.167D-01 0.634D-02 0.140D+00 0.350D+00 0.536D+00 Coeff: -0.521D-05 0.173D-03-0.376D-03-0.982D-03-0.375D-02-0.116D-01 Coeff: -0.167D-01 0.634D-02 0.140D+00 0.350D+00 0.536D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=2.81D-07 DE=-1.43D-10 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -2465.47373085 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0386 KE= 2.373831293616D+03 PE=-1.517112054047D+04 EE= 5.630603502149D+03 Leave Link 502 at Mon Dec 8 19:39:10 2025, MaxMem= 4026531840 cpu: 733.0 elap: 30.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:39:10 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= 19306 NPrTT= 120500 LenC2= 15248 LenP2D= 50575. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:39:11 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:39:11 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:39:20 2025, MaxMem= 4026531840 cpu: 219.0 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26101044D+01-4.11574966D+00 1.83883567D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001106833 -0.000086146 -0.001322902 2 8 -0.000176090 -0.000049789 0.000170272 3 8 0.000825003 0.000033757 0.000708378 4 8 -0.000275590 0.000488392 0.000061535 5 6 -0.000218405 -0.000239327 0.000203103 6 1 -0.000199252 0.000040834 -0.000067342 7 1 -0.000158398 -0.000048002 0.000166234 8 6 0.000743902 0.000623327 -0.000517194 9 1 0.000370366 0.000108671 0.000255646 10 8 -0.000194430 -0.000314516 0.000001332 11 6 -0.000472150 0.000162672 0.000347827 12 1 -0.000060397 0.000058794 0.000089091 13 7 0.000475537 -0.000388591 -0.000850357 14 6 -0.000276066 -0.000287868 0.000452342 15 1 0.000254018 -0.000162944 -0.000062002 16 7 -0.000990000 -0.000466511 0.000554309 17 6 -0.000044223 0.000554952 -0.000723931 18 6 0.000743415 0.001435071 0.000458373 19 8 -0.000471153 -0.000913120 -0.000123728 20 7 0.000057290 -0.000542089 -0.000228231 21 1 -0.000056514 -0.000061695 0.000109717 22 6 -0.000730963 0.000999777 0.000203072 23 7 0.000739666 -0.000999609 -0.000216878 24 1 -0.000003506 0.000130886 0.000063390 25 1 -0.000173452 0.000094671 0.000081773 26 7 0.000164854 -0.000252727 -0.000079924 27 6 0.000283531 0.000343287 0.000296739 28 6 0.000425331 0.000842733 0.000514420 29 1 -0.000001471 -0.000134338 -0.000049413 30 6 -0.000150010 -0.000006895 -0.000122662 31 1 -0.000080206 -0.000070180 0.000016040 32 1 0.000064591 0.000000348 0.000003517 33 8 -0.000343308 -0.000645532 -0.000250321 34 78 0.000119696 -0.000202009 -0.000727880 35 7 0.000100042 0.001142865 0.000721483 36 7 0.000054064 -0.000097942 0.000219990 37 7 -0.000333433 -0.000395219 0.001011104 38 1 0.000257877 0.000084862 -0.000111450 39 1 -0.000039961 0.000272775 -0.000825100 40 1 -0.000257394 -0.000172485 -0.000141269 41 1 0.000082236 0.000099768 0.000170873 42 1 0.000247762 -0.000065890 -0.000130021 43 1 -0.000366919 0.000087106 -0.000320336 44 1 0.000160448 -0.000330040 -0.000082169 45 1 -0.000019546 -0.000238069 -0.000228010 46 1 0.000080154 -0.000125411 -0.000435903 47 15 0.000174499 -0.000169236 -0.000003143 48 8 -0.000039383 0.000077334 -0.000001046 49 8 -0.000071912 0.000096805 0.000007482 50 8 0.000018275 -0.000276161 -0.000166163 51 6 -0.000075848 0.000106162 -0.000031839 52 1 0.000035465 0.000013523 0.000015628 53 1 -0.000012398 -0.000011230 0.000055969 54 1 -0.000045470 -0.000041541 0.000027471 55 8 0.001140520 -0.000430954 0.000926979 56 6 -0.000280590 0.000324292 0.000084618 57 1 0.000120564 0.000003944 -0.000007289 58 1 -0.000139806 0.000007923 -0.000017166 59 1 0.000125976 -0.000009463 -0.000155038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435071 RMS 0.000402933 Leave Link 716 at Mon Dec 8 19:39:20 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 0.002012856 RMS 0.000407456 Search for a local minimum. Step number 46 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40746D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 41 43 44 45 46 DE= -1.15D-04 DEPred=-9.16D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.5388D+00 5.1097D-01 Trust test= 1.26D+00 RLast= 1.70D-01 DXMaxT set to 9.15D-01 ITU= 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 ITU= 0 -1 1 0 -1 0 Eigenvalues --- 0.00113 0.00159 0.00246 0.00479 0.00539 Eigenvalues --- 0.00651 0.00665 0.00770 0.00962 0.01158 Eigenvalues --- 0.01225 0.01286 0.01409 0.01627 0.01705 Eigenvalues --- 0.01815 0.01860 0.01985 0.02114 0.02185 Eigenvalues --- 0.02334 0.02402 0.02608 0.02831 0.02925 Eigenvalues --- 0.03108 0.03175 0.03341 0.03445 0.03538 Eigenvalues --- 0.03618 0.03696 0.03918 0.03927 0.04296 Eigenvalues --- 0.04340 0.04499 0.04818 0.05176 0.05390 Eigenvalues --- 0.05583 0.05711 0.05967 0.06182 0.06563 Eigenvalues --- 0.06878 0.06967 0.07239 0.07556 0.08006 Eigenvalues --- 0.08431 0.09314 0.09777 0.09924 0.10194 Eigenvalues --- 0.10225 0.10630 0.11693 0.11906 0.12296 Eigenvalues --- 0.12705 0.13101 0.13581 0.14129 0.14374 Eigenvalues --- 0.14945 0.15198 0.15481 0.15691 0.15808 Eigenvalues --- 0.15844 0.15904 0.15929 0.15955 0.15974 Eigenvalues --- 0.15996 0.16002 0.16013 0.16024 0.16047 Eigenvalues --- 0.16070 0.16195 0.16537 0.16567 0.16619 Eigenvalues --- 0.17267 0.17452 0.17818 0.19013 0.19381 Eigenvalues --- 0.19684 0.20346 0.20838 0.21252 0.21603 Eigenvalues --- 0.22528 0.23377 0.23562 0.23999 0.24566 Eigenvalues --- 0.24823 0.24923 0.24973 0.25134 0.25252 Eigenvalues --- 0.25331 0.25560 0.26229 0.27179 0.27515 Eigenvalues --- 0.27923 0.28808 0.29953 0.31858 0.33025 Eigenvalues --- 0.33217 0.33758 0.34042 0.34183 0.34203 Eigenvalues --- 0.34294 0.34312 0.34389 0.34392 0.34439 Eigenvalues --- 0.34491 0.34628 0.34706 0.34755 0.34912 Eigenvalues --- 0.35065 0.35664 0.36309 0.37090 0.37737 Eigenvalues --- 0.38809 0.40627 0.41157 0.41806 0.42795 Eigenvalues --- 0.43237 0.43280 0.43437 0.43487 0.43621 Eigenvalues --- 0.43650 0.43879 0.43949 0.44300 0.44638 Eigenvalues --- 0.45188 0.46289 0.47133 0.48858 0.49759 Eigenvalues --- 0.50864 0.52604 0.54386 0.54886 0.57716 Eigenvalues --- 0.60800 0.62870 0.65388 0.66522 0.67025 Eigenvalues --- 0.69451 0.78278 0.94041 1.71394 3.69632 Eigenvalues --- 23.78000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 RFO step: Lambda=-1.30892372D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.15D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1053110837D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 5.45D-04 Info= 0 Equed=N FErr= 4.94D-14 BErr= 3.08D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.62195 0.17887 -0.80082 Iteration 1 RMS(Cart)= 0.01913607 RMS(Int)= 0.00015361 Iteration 2 RMS(Cart)= 0.00034363 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001844 ITry= 1 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 9.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80325 -0.00020 0.00104 -0.00083 0.00020 2.80346 R2 2.91353 0.00020 0.00036 -0.00039 -0.00003 2.91350 R3 3.13817 0.00015 -0.00583 0.00211 -0.00372 3.13446 R4 3.15198 -0.00126 0.00343 -0.00109 0.00233 3.15432 R5 2.75910 0.00003 0.00025 0.00013 0.00037 2.75948 R6 2.07042 0.00012 -0.00113 0.00079 -0.00035 2.07008 R7 2.06733 -0.00015 0.00060 -0.00056 0.00004 2.06737 R8 2.87574 -0.00021 0.00040 -0.00030 0.00010 2.87585 R9 2.07140 0.00002 0.00023 -0.00005 0.00018 2.07157 R10 2.76569 0.00051 -0.00092 0.00041 -0.00049 2.76520 R11 2.93287 -0.00060 0.00068 -0.00066 0.00001 2.93288 R12 2.63800 0.00000 -0.00057 0.00035 -0.00019 2.63781 R13 2.06616 0.00006 -0.00031 0.00025 -0.00006 2.06609 R14 2.84472 -0.00005 0.00275 -0.00084 0.00191 2.84663 R15 2.90728 0.00022 -0.00059 0.00049 -0.00010 2.90718 R16 2.55357 0.00062 0.00091 -0.00005 0.00087 2.55443 R17 2.59844 -0.00007 0.00043 -0.00034 0.00009 2.59853 R18 2.05347 0.00030 -0.00213 0.00131 -0.00081 2.05266 R19 2.50601 0.00058 -0.00116 0.00126 0.00011 2.50612 R20 2.62506 -0.00009 0.00081 -0.00030 0.00051 2.62557 R21 3.87314 -0.00005 0.00126 0.00245 0.00371 3.87686 R22 2.69078 -0.00038 -0.00066 -0.00009 -0.00075 2.69004 R23 2.64831 -0.00039 -0.00019 -0.00004 -0.00023 2.64808 R24 2.33776 0.00103 0.00037 0.00012 0.00049 2.33825 R25 2.67216 -0.00047 0.00079 -0.00050 0.00029 2.67245 R26 1.91729 0.00004 0.00001 0.00003 0.00004 1.91733 R27 2.61079 0.00013 0.00006 -0.00015 -0.00009 2.61070 R28 2.57818 -0.00095 -0.00237 0.00036 -0.00201 2.57617 R29 2.48393 0.00023 0.00133 -0.00033 0.00100 2.48493 R30 1.91277 0.00009 -0.00064 0.00025 -0.00038 1.91238 R31 1.90963 0.00012 -0.00113 0.00050 -0.00063 1.90900 R32 2.54660 -0.00009 -0.00022 -0.00001 -0.00023 2.54636 R33 2.06929 0.00005 -0.00015 0.00010 -0.00005 2.06924 R34 2.89709 0.00007 0.00179 0.00013 0.00188 2.89898 R35 2.65986 -0.00084 0.00127 -0.00102 0.00025 2.66010 R36 2.06995 0.00008 -0.00018 0.00009 -0.00009 2.06986 R37 2.06223 0.00000 -0.00008 -0.00001 -0.00009 2.06214 R38 3.23009 0.00004 0.00206 -0.00072 0.00134 3.23143 R39 3.93084 0.00023 -0.00176 0.00211 0.00035 3.93120 R40 3.95852 0.00003 0.00507 -0.00186 0.00320 3.96173 R41 3.95767 0.00007 -0.00062 0.00030 -0.00031 3.95736 R42 1.92945 -0.00033 -0.00026 -0.00011 -0.00037 1.92908 R43 1.92914 -0.00002 0.00003 -0.00008 -0.00006 1.92908 R44 2.01414 0.00029 0.00879 -0.00494 0.00385 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-0.01882 -0.01737 0.85649 D73 2.80543 -0.00055 0.00600 -0.02345 -0.01747 2.78795 D74 -1.48202 -0.00016 0.01002 -0.02313 -0.01307 -1.49510 D75 0.00247 0.00010 -0.00151 0.00379 0.00228 0.00476 D76 -3.09738 0.00014 -0.00077 0.00028 -0.00049 -3.09787 D77 2.94919 -0.00010 0.00031 0.00433 0.00464 2.95383 D78 -0.15067 -0.00005 0.00104 0.00083 0.00187 -0.14880 D79 -0.00410 -0.00035 0.00123 -0.00369 -0.00246 -0.00656 D80 3.11876 -0.00017 0.00169 -0.00241 -0.00072 3.11804 D81 -2.99186 -0.00015 -0.00008 -0.00414 -0.00422 -2.99608 D82 0.13100 0.00003 0.00039 -0.00287 -0.00248 0.12852 D83 -3.08822 0.00004 -0.00565 0.00565 0.00000 -3.08822 D84 0.10228 -0.00002 -0.00123 0.00079 -0.00044 0.10184 D85 0.09076 0.00009 -0.00504 0.00253 -0.00251 0.08825 D86 -3.00193 0.00003 -0.00062 -0.00233 -0.00295 -3.00488 D87 -3.11559 0.00001 -0.00379 0.00266 -0.00113 -3.11672 D88 -0.01025 0.00004 -0.00007 -0.00084 -0.00090 -0.01115 D89 0.07762 -0.00005 0.00090 -0.00248 -0.00157 0.07605 D90 -3.10022 -0.00002 0.00463 -0.00598 -0.00134 -3.10156 D91 -2.97933 -0.00008 0.00089 -0.00293 -0.00205 -2.98139 D92 -0.47559 0.00014 0.01681 -0.00775 0.00909 -0.46650 D93 0.19707 -0.00011 -0.00269 0.00043 -0.00228 0.19479 D94 2.70082 0.00012 0.01323 -0.00439 0.00886 2.70968 D95 -0.03283 -0.00001 0.00148 -0.00088 0.00061 -0.03222 D96 3.07169 0.00002 0.00534 -0.00447 0.00087 3.07256 D97 3.09073 0.00021 -0.00109 0.00429 0.00319 3.09392 D98 -0.02843 -0.00001 -0.00165 0.00275 0.00110 -0.02732 D99 -0.46410 -0.00034 0.01718 -0.00379 0.01340 -0.45070 D100 1.60400 -0.00010 0.01970 -0.00429 0.01540 1.61940 D101 -2.57374 -0.00014 0.01567 -0.00339 0.01229 -2.56145 D102 -2.56530 -0.00007 0.01811 -0.00343 0.01470 -2.55060 D103 -0.49721 0.00016 0.02063 -0.00393 0.01670 -0.48051 D104 1.60824 0.00012 0.01660 -0.00303 0.01359 1.62184 D105 1.58596 -0.00052 0.02247 -0.00694 0.01553 1.60149 D106 -2.62913 -0.00029 0.02499 -0.00744 0.01753 -2.61160 D107 -0.52368 -0.00032 0.02096 -0.00654 0.01442 -0.50926 D108 -1.15401 0.00013 -0.00369 0.01491 0.01117 -1.14285 D109 1.00955 -0.00002 -0.00251 0.01254 0.01003 1.01958 D110 -3.11818 0.00040 -0.00747 0.01602 0.00860 -3.10958 D111 1.70378 0.00010 -0.01449 0.00622 -0.00826 1.69551 D112 -0.60929 0.00000 -0.01203 0.00486 -0.00717 -0.61646 D113 -2.60877 0.00000 -0.01283 0.00520 -0.00764 -2.61640 D114 0.19834 -0.00013 -0.00781 0.00068 -0.00711 0.19123 D115 2.32385 0.00003 -0.00402 -0.00035 -0.00437 2.31949 D116 -1.87694 -0.00013 -0.01141 0.00244 -0.00895 -1.88589 D117 3.05376 0.00008 -0.00395 -0.00107 -0.00502 3.04874 D118 -1.10391 0.00023 -0.00016 -0.00210 -0.00227 -1.10619 D119 0.97847 0.00008 -0.00755 0.00069 -0.00686 0.97162 D120 -2.69881 -0.00001 -0.01532 0.00289 -0.01245 -2.71126 D121 -0.61868 -0.00007 -0.00796 -0.00058 -0.00857 -0.62724 D122 1.44441 -0.00010 -0.01178 0.00173 -0.01007 1.43434 D123 -0.58425 0.00017 -0.00959 0.00076 -0.00881 -0.59306 D124 1.49588 0.00011 -0.00223 -0.00271 -0.00493 1.49096 D125 -2.72422 0.00008 -0.00604 -0.00040 -0.00643 -2.73065 D126 1.50738 0.00002 -0.01778 0.00354 -0.01422 1.49315 D127 -2.69567 -0.00004 -0.01042 0.00008 -0.01034 -2.70602 D128 -0.63259 -0.00007 -0.01424 0.00239 -0.01185 -0.64443 D129 -2.90717 0.00017 -0.00501 0.00055 -0.00447 -2.91164 D130 -0.82086 0.00006 0.00031 -0.00155 -0.00124 -0.82210 D131 1.24817 0.00008 -0.00341 0.00019 -0.00321 1.24495 D132 0.51919 -0.00003 -0.00830 0.00192 -0.00638 0.51281 D133 2.60550 -0.00013 -0.00298 -0.00018 -0.00316 2.60234 D134 -1.60866 -0.00012 -0.00670 0.00157 -0.00513 -1.61379 D135 -2.92474 0.00042 0.01091 -0.01090 0.00000 -2.92474 D136 -0.91920 -0.00002 0.01344 -0.01500 -0.00157 -0.92077 D137 1.13134 0.00030 0.01571 -0.01339 0.00231 1.13365 D138 0.23211 0.00028 0.00525 -0.00669 -0.00145 0.23066 D139 2.23764 -0.00016 0.00778 -0.01078 -0.00301 2.23463 D140 -1.99500 0.00016 0.01004 -0.00917 0.00087 -1.99414 D141 -2.41006 0.00015 0.01706 0.01052 0.02758 -2.38248 D142 -0.47591 0.00001 0.01810 0.00978 0.02788 -0.44802 D143 1.97132 0.00011 0.01704 0.01025 0.02729 1.99861 D144 2.86387 0.00002 -0.02044 0.00258 -0.01786 2.84601 D145 -1.35147 -0.00000 -0.02054 0.00231 -0.01823 -1.36970 D146 0.76507 -0.00001 -0.02046 0.00198 -0.01848 0.74659 D147 -0.26966 0.00016 0.04044 0.01246 0.05290 -0.21676 D148 1.82793 0.00014 0.03928 0.01212 0.05141 1.87934 D149 -2.38040 0.00014 0.03949 0.01219 0.05168 -2.32872 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.124426 0.001800 NO RMS Displacement 0.019188 0.001200 NO Predicted change in Energy=-5.731655D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:39:20 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.094420 14.196708 -0.058176 2 8 0 21.426377 13.808882 -0.583845 3 8 0 19.463494 13.504624 1.166559 4 8 0 19.986056 15.814370 0.292048 5 6 0 20.594604 16.714476 -0.683561 6 1 0 20.233003 16.435600 -1.679279 7 1 0 21.681780 16.596229 -0.653377 8 6 0 20.293437 18.189653 -0.461919 9 1 0 20.771266 18.713469 -1.297991 10 8 0 18.863046 18.480838 -0.563831 11 6 0 18.377386 19.093400 0.592611 12 1 0 17.999357 20.099335 0.391211 13 7 0 17.174738 18.283925 1.001933 14 6 0 17.327149 16.951462 1.170861 15 1 0 18.302022 16.475178 1.119376 16 7 0 16.166136 16.313584 1.233468 17 6 0 15.189930 17.287345 1.062521 18 6 0 13.788110 17.183015 0.838046 19 8 0 13.082255 16.171195 0.743040 20 7 0 13.218446 18.466399 0.669613 21 1 0 12.210441 18.463244 0.554108 22 6 0 13.924076 19.652102 0.600371 23 7 0 13.201085 20.799902 0.465144 24 1 0 13.757045 21.623255 0.272474 25 1 0 12.290874 20.774476 0.027678 26 7 0 15.233692 19.719674 0.697768 27 6 0 15.824452 18.527567 0.911267 28 6 0 20.769396 18.865010 0.851890 29 1 0 21.516342 18.248500 1.362773 30 6 0 19.479232 19.033611 1.664559 31 1 0 19.322705 18.176591 2.328445 32 1 0 19.522722 19.939570 2.271312 33 8 0 21.273345 20.155841 0.604269 34 78 0 16.313953 14.267697 1.269994 35 7 0 17.683538 14.420486 2.828371 36 7 0 14.898004 14.158352 -0.272166 37 7 0 17.014366 12.306191 1.052374 38 1 0 16.720546 11.841826 0.193304 39 1 0 18.051488 12.510289 0.980348 40 1 0 16.842046 11.660957 1.824865 41 1 0 14.515726 13.226084 -0.430870 42 1 0 14.116691 14.787984 -0.006346 43 1 0 15.305332 14.483186 -1.151335 44 1 0 17.735734 15.362659 3.217812 45 1 0 17.492634 13.787886 3.606482 46 1 0 18.604108 14.157577 2.355317 47 15 0 22.697743 20.169056 -0.341782 48 8 0 22.298438 20.430538 -1.768198 49 8 0 23.468277 18.946996 0.068863 50 8 0 23.299635 21.544846 0.343345 51 6 0 23.873790 22.519368 -0.516035 52 1 0 23.931618 23.456938 0.048952 53 1 0 24.890732 22.233315 -0.820624 54 1 0 23.266935 22.661993 -1.415877 55 8 0 18.918588 14.037410 -1.232164 56 6 0 19.307437 13.703031 -2.572360 57 1 0 20.386513 13.804169 -2.703012 58 1 0 19.022064 12.666035 -2.791486 59 1 0 18.779543 14.372617 -3.259884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251907 0.0610704 0.0447806 Leave Link 202 at Mon Dec 8 19:39:20 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4703.1267625130 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:39:20 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= 19306 NPrTT= 120500 LenC2= 15257 LenP2D= 50628. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.57D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:39:21 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:39:21 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002353 0.004664 0.013867 Rot= 1.000000 0.000250 0.000078 0.000138 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31161644006 Leave Link 401 at Mon Dec 8 19:39:22 2025, MaxMem= 4026531840 cpu: 35.7 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47222611796 DIIS: error= 8.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47222611796 IErMin= 1 ErrMin= 8.06D-04 ErrMax= 8.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-04 BMatP= 9.32D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.923 Goal= None Shift= 0.000 RMSDP=9.17D-05 MaxDP=4.00D-03 OVMax= 7.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.17D-05 CP: 1.00D+00 E= -2465.47376682375 Delta-E= -0.001540705791 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47376682375 IErMin= 2 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 9.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.106D+01 Coeff: -0.566D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=6.97D-04 DE=-1.54D-03 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.07D+00 E= -2465.47376524573 Delta-E= 0.000001578015 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47376682375 IErMin= 2 ErrMin= 8.44D-05 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 1.50D-05 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: -0.448D-01 0.651D+00 0.394D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.188D-01 0.578D+00 0.441D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.29D-04 DE= 1.58D-06 OVMax= 9.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 1.08D+00 3.56D-01 E= -2465.47378460414 Delta-E= -0.000019358406 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47378460414 IErMin= 4 ErrMin= 7.75D-05 ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.151D+00 0.272D+00 0.590D+00 Coeff: -0.123D-01 0.151D+00 0.272D+00 0.590D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.96D-04 DE=-1.94D-05 OVMax= 4.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.09D+00 5.18D-01 6.77D-01 E= -2465.47378712329 Delta-E= -0.000002519149 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47378712329 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.398D-01 0.140D+00 0.376D+00 0.448D+00 Coeff: -0.393D-02 0.398D-01 0.140D+00 0.376D+00 0.448D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.90D-05 DE=-2.52D-06 OVMax= 1.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.09D-07 CP: 1.00D+00 1.09D+00 5.11D-01 7.30D-01 5.42D-01 E= -2465.47378734519 Delta-E= -0.000000221904 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47378734519 IErMin= 6 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-03 0.119D-03 0.386D-01 0.124D+00 0.248D+00 0.590D+00 Coeff: -0.487D-03 0.119D-03 0.386D-01 0.124D+00 0.248D+00 0.590D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=2.40D-05 DE=-2.22D-07 OVMax= 4.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.41D-01 6.15D-01 CP: 6.18D-01 E= -2465.47378735893 Delta-E= -0.000000013741 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47378735893 IErMin= 7 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.476D-02 0.935D-02 0.381D-01 0.111D+00 0.381D+00 Coeff-Com: 0.465D+00 Coeff: 0.120D-03-0.476D-02 0.935D-02 0.381D-01 0.111D+00 0.381D+00 Coeff: 0.465D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=7.06D-06 DE=-1.37D-08 OVMax= 1.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.43D-01 6.12D-01 CP: 7.03D-01 5.44D-01 E= -2465.47378736212 Delta-E= -0.000000003186 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47378736212 IErMin= 8 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 3.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.275D-02 0.149D-02 0.927D-02 0.379D-01 0.153D+00 Coeff-Com: 0.250D+00 0.551D+00 Coeff: 0.113D-03-0.275D-02 0.149D-02 0.927D-02 0.379D-01 0.153D+00 Coeff: 0.250D+00 0.551D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=2.89D-06 DE=-3.19D-09 OVMax= 4.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.43D-01 6.17D-01 CP: 7.11D-01 6.03D-01 7.46D-01 E= -2465.47378736231 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47378736231 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-04-0.927D-03-0.371D-03 0.271D-03 0.691D-02 0.362D-01 Coeff-Com: 0.821D-01 0.320D+00 0.555D+00 Coeff: 0.480D-04-0.927D-03-0.371D-03 0.271D-03 0.691D-02 0.362D-01 Coeff: 0.821D-01 0.320D+00 0.555D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.13D-06 DE=-1.89D-10 OVMax= 1.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.43D-01 6.18D-01 CP: 7.14D-01 6.07D-01 8.47D-01 7.90D-01 E= -2465.47378736214 Delta-E= 0.000000000167 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47378736231 IErMin=10 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-05-0.634D-04-0.474D-03-0.143D-02-0.242D-02-0.482D-02 Coeff-Com: 0.535D-02 0.926D-01 0.329D+00 0.583D+00 Coeff: 0.925D-05-0.634D-04-0.474D-03-0.143D-02-0.242D-02-0.482D-02 Coeff: 0.535D-02 0.926D-01 0.329D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=4.50D-07 DE= 1.67D-10 OVMax= 6.29D-07 SCF Done: E(RB3LYP) = -2465.47378736 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0386 KE= 2.373828485389D+03 PE=-1.517494975702D+04 EE= 5.632520721757D+03 Leave Link 502 at Mon Dec 8 19:39:50 2025, MaxMem= 4026531840 cpu: 669.2 elap: 27.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:39:51 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= 19306 NPrTT= 120500 LenC2= 15257 LenP2D= 50628. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:39:51 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:39:51 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:40:00 2025, MaxMem= 4026531840 cpu: 219.1 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26104211D+01-4.05489042D+00 1.81880809D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000944541 -0.001021929 -0.001858118 2 8 -0.000255045 0.000058135 0.000241466 3 8 0.000644866 -0.000047205 0.000466508 4 8 -0.000392267 0.001166030 0.000369596 5 6 0.000078491 -0.000117453 0.000279065 6 1 -0.000154545 0.000009360 -0.000171889 7 1 -0.000203177 0.000010973 -0.000076588 8 6 0.000583588 0.000134329 -0.000106312 9 1 0.000194035 0.000068215 0.000182288 10 8 -0.000369035 -0.000069822 -0.000157679 11 6 -0.000482909 -0.000172264 0.000164290 12 1 -0.000037770 0.000095125 0.000056731 13 7 0.000583777 -0.000523840 -0.000719100 14 6 -0.000273307 0.000025925 0.000138349 15 1 0.000327702 -0.000191927 -0.000143883 16 7 -0.000386624 -0.000490535 0.000947444 17 6 0.000084165 0.000094942 -0.000962972 18 6 0.000204369 0.001301887 0.000645207 19 8 -0.000233533 -0.000671984 -0.000243866 20 7 0.000148440 -0.000570404 -0.000274170 21 1 -0.000036311 -0.000046221 0.000107289 22 6 -0.000089354 0.000494577 0.000303640 23 7 0.000605485 -0.000688529 -0.000059684 24 1 -0.000055314 0.000268850 -0.000015887 25 1 -0.000302731 0.000164967 -0.000054708 26 7 -0.000172958 -0.000228458 -0.000099374 27 6 0.000300262 0.000464153 0.000428819 28 6 0.000260716 0.001033616 0.000474453 29 1 0.000038891 -0.000139849 -0.000003093 30 6 0.000087721 -0.000119199 -0.000015947 31 1 -0.000107851 -0.000104732 0.000017115 32 1 -0.000015966 0.000061824 -0.000026561 33 8 -0.000337470 -0.000667259 -0.000408284 34 78 -0.000392082 0.000150607 -0.000628691 35 7 0.000127695 0.000515715 0.000264843 36 7 0.000485098 0.000332170 0.000556227 37 7 -0.001167932 -0.000425890 0.000658162 38 1 0.000371002 -0.000119950 -0.000138720 39 1 0.000653562 0.000303527 -0.000663811 40 1 -0.000244812 0.000025210 -0.000142501 41 1 -0.000243571 0.000034770 0.000081551 42 1 0.000253383 -0.000392396 -0.000098537 43 1 -0.000244785 -0.000052317 -0.000321161 44 1 0.000313045 -0.000237590 -0.000121305 45 1 -0.000249439 -0.000200889 -0.000200462 46 1 0.000068685 0.000656233 0.000038260 47 15 0.000086443 -0.000214217 -0.000020565 48 8 -0.000088476 0.000135964 0.000102302 49 8 -0.000078648 0.000130611 0.000087452 50 8 0.000098882 -0.000150876 -0.000107483 51 6 -0.000096371 -0.000034345 0.000072255 52 1 0.000025203 0.000010940 0.000028878 53 1 -0.000021588 0.000007195 0.000008821 54 1 -0.000021276 -0.000019664 -0.000026457 55 8 0.001292081 -0.000442330 0.001019615 56 6 -0.000279613 0.000352183 0.000207874 57 1 0.000136373 0.000026837 0.000019119 58 1 -0.000224489 0.000021556 0.000075950 59 1 0.000149833 0.000005648 -0.000175763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858118 RMS 0.000406616 Leave Link 716 at Mon Dec 8 19:40:00 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 0.001561609 RMS 0.000314812 Search for a local minimum. Step number 47 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31481D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 DE= -5.65D-05 DEPred=-5.73D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.5388D+00 4.6784D-01 Trust test= 9.86D-01 RLast= 1.56D-01 DXMaxT set to 9.15D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 ITU= 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00101 0.00135 0.00240 0.00474 0.00543 Eigenvalues --- 0.00649 0.00675 0.00766 0.01017 0.01149 Eigenvalues --- 0.01260 0.01286 0.01405 0.01619 0.01708 Eigenvalues --- 0.01831 0.01879 0.01989 0.02126 0.02268 Eigenvalues --- 0.02305 0.02398 0.02624 0.02810 0.02978 Eigenvalues --- 0.03064 0.03184 0.03356 0.03459 0.03535 Eigenvalues --- 0.03621 0.03704 0.03912 0.03922 0.04307 Eigenvalues --- 0.04384 0.04496 0.04819 0.05160 0.05406 Eigenvalues --- 0.05569 0.05719 0.05967 0.06161 0.06525 Eigenvalues --- 0.06903 0.06956 0.07236 0.07626 0.08006 Eigenvalues --- 0.08525 0.09339 0.09783 0.09930 0.10185 Eigenvalues --- 0.10225 0.10589 0.11666 0.11882 0.12090 Eigenvalues --- 0.12903 0.13199 0.13564 0.14123 0.14328 Eigenvalues --- 0.14977 0.15223 0.15486 0.15714 0.15815 Eigenvalues --- 0.15847 0.15910 0.15933 0.15954 0.15973 Eigenvalues --- 0.15998 0.16006 0.16013 0.16027 0.16058 Eigenvalues --- 0.16068 0.16201 0.16482 0.16600 0.16723 Eigenvalues --- 0.17266 0.17566 0.17932 0.19044 0.19391 Eigenvalues --- 0.19688 0.20393 0.20843 0.21572 0.21677 Eigenvalues --- 0.22591 0.23358 0.23558 0.23976 0.24566 Eigenvalues --- 0.24829 0.24929 0.24973 0.25163 0.25338 Eigenvalues --- 0.25435 0.25649 0.26207 0.27176 0.27647 Eigenvalues --- 0.27899 0.28857 0.29955 0.31850 0.33062 Eigenvalues --- 0.33230 0.33773 0.34099 0.34183 0.34202 Eigenvalues --- 0.34294 0.34308 0.34378 0.34393 0.34438 Eigenvalues --- 0.34515 0.34634 0.34724 0.34754 0.34938 Eigenvalues --- 0.35085 0.35740 0.36251 0.37054 0.37698 Eigenvalues --- 0.38707 0.40652 0.41180 0.42074 0.42801 Eigenvalues --- 0.43238 0.43287 0.43437 0.43509 0.43631 Eigenvalues --- 0.43658 0.43882 0.43945 0.44299 0.44634 Eigenvalues --- 0.45023 0.47005 0.47303 0.49230 0.49785 Eigenvalues --- 0.50941 0.52782 0.54351 0.55650 0.58320 Eigenvalues --- 0.61047 0.62858 0.65393 0.66508 0.67169 Eigenvalues --- 0.69530 0.79571 0.93279 1.69374 3.60157 Eigenvalues --- 23.37161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 RFO step: Lambda=-8.40085583D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -5.65D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8803265879D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.34D-04 Info= 0 Equed=N FErr= 7.39D-14 BErr= 1.00D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.27065 0.05112 -0.03573 -0.28604 Iteration 1 RMS(Cart)= 0.01486325 RMS(Int)= 0.00012139 Iteration 2 RMS(Cart)= 0.00018993 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001512 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 9.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80346 -0.00033 0.00050 -0.00045 0.00005 2.80351 R2 2.91350 0.00013 0.00004 -0.00046 -0.00041 2.91309 R3 3.13446 0.00106 -0.00353 0.00232 -0.00121 3.13324 R4 3.15432 -0.00156 0.00231 -0.00166 0.00065 3.15497 R5 2.75948 0.00012 0.00022 -0.00013 0.00009 2.75957 R6 2.07008 0.00021 -0.00058 0.00057 -0.00001 2.07006 R7 2.06737 -0.00021 0.00026 -0.00042 -0.00017 2.06720 R8 2.87585 -0.00011 0.00021 -0.00049 -0.00028 2.87557 R9 2.07157 -0.00002 0.00015 -0.00014 0.00002 2.07159 R10 2.76520 0.00049 -0.00049 0.00072 0.00025 2.76545 R11 2.93288 -0.00027 0.00030 0.00025 0.00052 2.93340 R12 2.63781 -0.00009 -0.00036 0.00006 -0.00028 2.63754 R13 2.06609 0.00009 -0.00015 0.00021 0.00006 2.06616 R14 2.84663 -0.00053 0.00168 -0.00130 0.00038 2.84701 R15 2.90718 0.00014 -0.00026 0.00026 -0.00000 2.90717 R16 2.55443 0.00008 0.00064 -0.00017 0.00047 2.55490 R17 2.59853 -0.00012 0.00021 -0.00035 -0.00014 2.59839 R18 2.05266 0.00039 -0.00116 0.00097 -0.00018 2.05248 R19 2.50612 0.00034 -0.00047 0.00067 0.00020 2.50632 R20 2.62557 -0.00016 0.00048 -0.00015 0.00033 2.62591 R21 3.87686 -0.00061 0.00162 -0.00034 0.00128 3.87814 R22 2.69004 -0.00020 -0.00053 -0.00010 -0.00063 2.68941 R23 2.64808 -0.00029 -0.00018 -0.00002 -0.00020 2.64788 R24 2.33825 0.00070 0.00033 0.00034 0.00068 2.33893 R25 2.67245 -0.00050 0.00039 -0.00078 -0.00039 2.67206 R26 1.91733 0.00002 0.00002 0.00003 0.00005 1.91738 R27 2.61070 0.00014 0.00001 0.00012 0.00013 2.61083 R28 2.57617 -0.00033 -0.00162 0.00005 -0.00157 2.57460 R29 2.48493 -0.00011 0.00087 -0.00029 0.00057 2.48550 R30 1.91238 0.00019 -0.00037 0.00028 -0.00010 1.91229 R31 1.90900 0.00029 -0.00066 0.00049 -0.00017 1.90883 R32 2.54636 -0.00007 -0.00016 -0.00006 -0.00022 2.54614 R33 2.06924 0.00010 -0.00008 0.00017 0.00009 2.06933 R34 2.89898 -0.00013 0.00129 -0.00064 0.00063 2.89961 R35 2.66010 -0.00084 0.00054 -0.00095 -0.00040 2.65970 R36 2.06986 0.00011 -0.00010 0.00016 0.00006 2.06991 R37 2.06214 0.00004 -0.00006 0.00007 0.00002 2.06216 R38 3.23143 -0.00016 0.00128 -0.00047 0.00081 3.23224 R39 3.93120 0.00021 -0.00041 0.00139 0.00099 3.93218 R40 3.96173 -0.00033 0.00296 -0.00233 0.00063 3.96236 R41 3.95736 0.00010 -0.00036 0.00027 -0.00009 3.95727 R42 1.92908 -0.00025 -0.00024 -0.00018 -0.00042 1.92865 R43 1.92908 0.00002 -0.00001 -0.00005 -0.00006 1.92902 R44 2.01798 -0.00012 0.00440 -0.00356 0.00084 2.01882 R45 1.92756 0.00005 -0.00058 0.00024 -0.00033 1.92723 R46 1.96163 -0.00045 0.00054 -0.00052 0.00001 1.96164 R47 1.93120 0.00016 -0.00011 0.00022 0.00011 1.93131 R48 1.92712 0.00006 -0.00022 0.00016 -0.00006 1.92706 R49 2.00210 0.00074 -0.00310 0.00230 -0.00081 2.00129 R50 1.92971 -0.00008 0.00027 -0.00021 0.00006 1.92977 R51 2.84244 -0.00005 0.00041 -0.00011 0.00031 2.84275 R52 2.83823 -0.00012 -0.00015 -0.00003 -0.00018 2.83805 R53 3.11918 -0.00017 -0.00083 -0.00017 -0.00100 3.11818 R54 2.68440 -0.00012 0.00033 -0.00016 0.00018 2.68457 R55 2.07146 0.00003 0.00000 0.00004 0.00004 2.07150 R56 2.07764 -0.00002 -0.00008 -0.00001 -0.00009 2.07755 R57 2.06865 0.00003 -0.00024 0.00005 -0.00019 2.06846 R58 2.71170 -0.00027 0.00043 -0.00041 0.00002 2.71172 R59 2.06292 0.00013 -0.00005 0.00020 0.00014 2.06307 R60 2.07424 0.00002 -0.00016 0.00011 -0.00005 2.07419 R61 2.06984 0.00004 0.00017 0.00009 0.00026 2.07010 A1 2.13122 -0.00050 -0.00004 0.00051 0.00047 2.13168 A2 1.96972 -0.00019 0.00016 -0.00007 0.00009 1.96982 A3 1.93724 0.00029 -0.00065 0.00011 -0.00054 1.93670 A4 1.81659 -0.00022 0.00077 -0.00041 0.00036 1.81695 A5 1.80040 0.00063 -0.00217 0.00040 -0.00178 1.79863 A6 1.76762 0.00013 0.00231 -0.00077 0.00154 1.76916 A7 2.01847 -0.00001 0.00199 -0.00205 -0.00006 2.01841 A8 1.88894 0.00045 0.00003 -0.00015 -0.00012 1.88882 A9 1.90613 -0.00038 -0.00106 0.00067 -0.00039 1.90574 A10 2.00174 -0.00006 -0.00082 0.00095 0.00013 2.00188 A11 1.90244 0.00001 0.00112 -0.00049 0.00063 1.90307 A12 1.89002 0.00021 0.00054 -0.00103 -0.00049 1.88954 A13 1.87278 -0.00023 0.00030 -0.00003 0.00027 1.87305 A14 1.83988 0.00037 0.00085 -0.00046 0.00038 1.84026 A15 1.95649 0.00077 -0.00069 -0.00072 -0.00138 1.95511 A16 2.07648 -0.00123 -0.00249 0.00188 -0.00059 2.07589 A17 1.85239 -0.00038 0.00071 0.00066 0.00138 1.85376 A18 1.87971 0.00030 0.00071 -0.00124 -0.00052 1.87919 A19 1.84642 0.00021 0.00128 -0.00024 0.00098 1.84740 A20 1.94952 -0.00029 0.00141 -0.00075 0.00060 1.95012 A21 1.95136 0.00046 0.00037 -0.00016 0.00022 1.95158 A22 1.84115 -0.00051 0.00068 -0.00016 0.00054 1.84169 A23 1.88707 -0.00002 0.00026 0.00018 0.00041 1.88747 A24 1.84255 -0.00038 -0.00160 0.00054 -0.00107 1.84149 A25 1.99517 -0.00052 0.00055 -0.00012 0.00043 1.99560 A26 1.94077 0.00098 -0.00028 -0.00029 -0.00056 1.94021 A27 2.06422 0.00089 0.00195 -0.00058 0.00136 2.06558 A28 2.30615 -0.00097 -0.00199 0.00046 -0.00152 2.30463 A29 1.86880 0.00005 -0.00026 0.00009 -0.00018 1.86862 A30 2.12644 0.00015 -0.00056 -0.00024 -0.00080 2.12564 A31 1.96202 -0.00030 0.00042 -0.00012 0.00030 1.96231 A32 2.18591 0.00011 -0.00007 0.00018 0.00010 2.18601 A33 1.84647 0.00012 -0.00038 -0.00012 -0.00051 1.84596 A34 2.00141 0.00005 -0.00052 -0.00035 -0.00088 2.00052 A35 2.42149 -0.00018 0.00075 -0.00027 0.00048 2.42196 A36 2.29154 -0.00005 -0.00045 0.00037 -0.00008 2.29146 A37 1.89170 -0.00002 0.00037 -0.00001 0.00036 1.89206 A38 2.08720 0.00007 0.00021 0.00001 0.00021 2.08741 A39 2.25726 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2.01716 D144 2.84601 0.00002 -0.01458 0.00277 -0.01182 2.83419 D145 -1.36970 0.00001 -0.01474 0.00268 -0.01206 -1.38176 D146 0.74659 -0.00000 -0.01479 0.00254 -0.01224 0.73434 D147 -0.21676 0.00021 0.03339 0.01193 0.04532 -0.17144 D148 1.87934 0.00019 0.03243 0.01188 0.04431 1.92365 D149 -2.32872 0.00016 0.03259 0.01189 0.04449 -2.28423 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.116339 0.001800 NO RMS Displacement 0.014906 0.001200 NO Predicted change in Energy=-3.601258D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:40:00 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.093940 14.200357 -0.060210 2 8 0 21.419253 13.815119 -0.604326 3 8 0 19.479975 13.506123 1.171635 4 8 0 19.987464 15.817007 0.292221 5 6 0 20.594839 16.717926 -0.683444 6 1 0 20.232122 16.439616 -1.678908 7 1 0 21.681965 16.599876 -0.653889 8 6 0 20.293146 18.192737 -0.461104 9 1 0 20.772389 18.717698 -1.295661 10 8 0 18.862264 18.481694 -0.564314 11 6 0 18.374559 19.096386 0.589960 12 1 0 17.992777 20.100294 0.385378 13 7 0 17.173916 18.285048 1.002217 14 6 0 17.328440 16.953419 1.177653 15 1 0 18.304476 16.479397 1.129465 16 7 0 16.168614 16.312973 1.238244 17 6 0 15.191127 17.284472 1.060444 18 6 0 13.790108 17.176773 0.834684 19 8 0 13.086298 16.162912 0.741625 20 7 0 13.217837 18.457995 0.660438 21 1 0 12.210011 18.451730 0.543281 22 6 0 13.920997 19.645115 0.589001 23 7 0 13.197003 20.790510 0.447280 24 1 0 13.751162 21.614902 0.254130 25 1 0 12.285388 20.762819 0.013096 26 7 0 15.230587 19.715511 0.688802 27 6 0 15.823411 18.525523 0.907585 28 6 0 20.767887 18.866555 0.854263 29 1 0 21.508364 18.245002 1.368544 30 6 0 19.475842 19.043290 1.662836 31 1 0 19.316984 18.192324 2.333966 32 1 0 19.520509 19.953891 2.262528 33 8 0 21.281868 20.153511 0.608306 34 78 0 16.322602 14.266842 1.273624 35 7 0 17.693886 14.420785 2.831091 36 7 0 14.906082 14.153636 -0.268185 37 7 0 17.025026 12.306159 1.055498 38 1 0 16.732618 11.844586 0.194481 39 1 0 18.061723 12.510399 0.984044 40 1 0 16.851657 11.658423 1.825700 41 1 0 14.526368 13.220020 -0.423951 42 1 0 14.124050 14.782503 -0.002640 43 1 0 15.310569 14.477938 -1.148929 44 1 0 17.747522 15.362318 3.221299 45 1 0 17.504761 13.786941 3.608580 46 1 0 18.612913 14.156409 2.354865 47 15 0 22.708188 20.156983 -0.335706 48 8 0 22.311959 20.418670 -1.763113 49 8 0 23.470176 18.930580 0.077580 50 8 0 23.318489 21.529312 0.347644 51 6 0 23.879843 22.510700 -0.512535 52 1 0 23.933027 23.447437 0.054326 53 1 0 24.897441 22.233357 -0.822764 54 1 0 23.267070 22.649984 -1.408759 55 8 0 18.902366 14.036879 -1.218131 56 6 0 19.274189 13.726488 -2.568899 57 1 0 20.354906 13.802859 -2.703397 58 1 0 18.960500 12.702659 -2.810000 59 1 0 18.760446 14.425143 -3.238198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1253666 0.0611007 0.0448369 Leave Link 202 at Mon Dec 8 19:40:00 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4704.4768536084 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:40:00 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= 19306 NPrTT= 120500 LenC2= 15258 LenP2D= 50654. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.55D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:40:01 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:40:01 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003704 -0.000804 0.004440 Rot= 1.000000 0.000156 0.000103 0.000037 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31173765790 Leave Link 401 at Mon Dec 8 19:40:03 2025, MaxMem= 4026531840 cpu: 35.9 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47293729942 DIIS: error= 6.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47293729942 IErMin= 1 ErrMin= 6.65D-04 ErrMax= 6.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-04 BMatP= 4.97D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.927 Goal= None Shift= 0.000 RMSDP=6.76D-05 MaxDP=3.40D-03 OVMax= 5.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.76D-05 CP: 1.00D+00 E= -2465.47382071287 Delta-E= -0.000883413448 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47382071287 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 4.97D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-01 0.107D+01 Coeff: -0.675D-01 0.107D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=7.48D-04 DE=-8.83D-04 OVMax= 6.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.88D-06 CP: 1.00D+00 1.08D+00 E= -2465.47382194497 Delta-E= -0.000001232092 Rises=F Damp=F DIIS: error= 9.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47382194497 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.662D+00 0.387D+00 Coeff: -0.494D-01 0.662D+00 0.387D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=5.76D-04 DE=-1.23D-06 OVMax= 4.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.09D+00 4.72D-01 E= -2465.47383114463 Delta-E= -0.000009199669 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47383114463 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.143D+00 0.171D+00 0.697D+00 Coeff: -0.113D-01 0.143D+00 0.171D+00 0.697D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.19D-04 DE=-9.20D-06 OVMax= 1.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 5.28D-01 8.10D-01 E= -2465.47383136605 Delta-E= -0.000000221416 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47383136605 IErMin= 5 ErrMin= 5.84D-06 ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.462D-01 0.812D-01 0.433D+00 0.443D+00 Coeff: -0.387D-02 0.462D-01 0.812D-01 0.433D+00 0.443D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.42D-07 MaxDP=5.90D-05 DE=-2.21D-07 OVMax= 1.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.09D+00 5.28D-01 8.64D-01 5.51D-01 E= -2465.47383143926 Delta-E= -0.000000073210 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47383143926 IErMin= 6 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-03 0.146D-02 0.182D-01 0.137D+00 0.268D+00 0.576D+00 Coeff: -0.333D-03 0.146D-02 0.182D-01 0.137D+00 0.268D+00 0.576D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.76D-05 DE=-7.32D-08 OVMax= 3.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.09D+00 5.32D-01 8.74D-01 6.16D-01 CP: 5.89D-01 E= -2465.47383144697 Delta-E= -0.000000007711 Rises=F Damp=F DIIS: error= 8.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47383144697 IErMin= 7 ErrMin= 8.14D-07 ErrMax= 8.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.424D-02 0.263D-02 0.385D-01 0.117D+00 0.349D+00 Coeff-Com: 0.497D+00 Coeff: 0.194D-03-0.424D-02 0.263D-02 0.385D-01 0.117D+00 0.349D+00 Coeff: 0.497D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=3.72D-06 DE=-7.71D-09 OVMax= 7.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 1.09D+00 5.32D-01 8.75D-01 6.21D-01 CP: 6.73D-01 6.14D-01 E= -2465.47383144759 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47383144759 IErMin= 8 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.255D-02-0.278D-04 0.102D-01 0.435D-01 0.147D+00 Coeff-Com: 0.274D+00 0.528D+00 Coeff: 0.137D-03-0.255D-02-0.278D-04 0.102D-01 0.435D-01 0.147D+00 Coeff: 0.274D+00 0.528D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.93D-06 DE=-6.18D-10 OVMax= 2.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.09D+00 5.32D-01 8.76D-01 6.27D-01 CP: 6.78D-01 6.72D-01 7.69D-01 E= -2465.47383144785 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47383144785 IErMin= 9 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 8.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-04-0.757D-03-0.387D-03-0.133D-03 0.626D-02 0.281D-01 Coeff-Com: 0.760D-01 0.300D+00 0.591D+00 Coeff: 0.459D-04-0.757D-03-0.387D-03-0.133D-03 0.626D-02 0.281D-01 Coeff: 0.760D-01 0.300D+00 0.591D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=7.77D-07 DE=-2.56D-10 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2465.47383145 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0386 KE= 2.373827162239D+03 PE=-1.517764895889D+04 EE= 5.633871111591D+03 Leave Link 502 at Mon Dec 8 19:40:28 2025, MaxMem= 4026531840 cpu: 603.7 elap: 25.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:40:28 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= 19306 NPrTT= 120500 LenC2= 15258 LenP2D= 50654. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:40:28 2025, MaxMem= 4026531840 cpu: 9.1 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:40:28 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:40:38 2025, MaxMem= 4026531840 cpu: 220.1 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26280381D+01-4.01997924D+00 1.80962259D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000907524 -0.001335997 -0.001683405 2 8 -0.000259281 0.000108884 0.000237111 3 8 0.000195316 -0.000137696 0.000505069 4 8 -0.000366192 0.001455875 0.000445273 5 6 0.000092800 -0.000103274 0.000198943 6 1 -0.000049919 0.000021819 -0.000219541 7 1 -0.000177520 0.000024614 -0.000136310 8 6 0.000480631 -0.000023107 0.000163730 9 1 0.000097355 0.000069956 0.000119693 10 8 -0.000386465 0.000091429 -0.000188596 11 6 -0.000420980 -0.000263473 0.000251698 12 1 0.000001064 0.000097528 0.000027592 13 7 0.000528112 -0.000602464 -0.000574113 14 6 -0.000231535 0.000179681 -0.000153131 15 1 0.000319025 -0.000208285 -0.000123375 16 7 -0.000067059 -0.000396237 0.000939221 17 6 0.000163748 -0.000132387 -0.000715907 18 6 -0.000128817 0.000879981 0.000453144 19 8 -0.000044842 -0.000349540 -0.000159025 20 7 0.000129474 -0.000433583 -0.000197280 21 1 -0.000013680 -0.000013542 0.000087080 22 6 0.000356633 0.000075791 0.000251067 23 7 0.000338860 -0.000310414 -0.000015327 24 1 -0.000075643 0.000258642 -0.000030610 25 1 -0.000289498 0.000157418 -0.000075905 26 7 -0.000341121 -0.000150175 -0.000082777 27 6 0.000248644 0.000394969 0.000240023 28 6 0.000184278 0.000913730 0.000429291 29 1 0.000069794 -0.000103049 -0.000018314 30 6 0.000175142 -0.000140143 0.000068128 31 1 -0.000109709 -0.000087186 -0.000004248 32 1 -0.000047709 0.000071267 -0.000045131 33 8 -0.000276772 -0.000586780 -0.000483323 34 78 -0.000544814 0.000328292 -0.000481774 35 7 0.000075972 0.000020405 -0.000176632 36 7 0.000645049 0.000530977 0.000595248 37 7 -0.001087589 -0.000285968 0.000447545 38 1 0.000382118 -0.000166691 -0.000156018 39 1 0.000788677 0.000204769 -0.000531473 40 1 -0.000179011 0.000125283 -0.000115640 41 1 -0.000413160 -0.000019766 0.000011414 42 1 0.000126437 -0.000508497 -0.000045880 43 1 -0.000094278 -0.000140811 -0.000217923 44 1 0.000347770 -0.000105731 -0.000102936 45 1 -0.000321599 -0.000141159 -0.000148438 46 1 0.000275851 0.000919857 0.000217970 47 15 -0.000066296 -0.000324082 -0.000189519 48 8 -0.000091823 0.000166551 0.000203082 49 8 -0.000052464 0.000153347 0.000146887 50 8 0.000165931 -0.000054213 -0.000019955 51 6 -0.000123507 -0.000109851 0.000131834 52 1 0.000023774 0.000017415 0.000018995 53 1 -0.000019616 0.000015715 -0.000022193 54 1 0.000000668 -0.000000040 -0.000055209 55 8 0.001178548 -0.000506063 0.000820332 56 6 -0.000227305 0.000365080 0.000206116 57 1 0.000120078 0.000035284 0.000037686 58 1 -0.000262327 0.000039410 0.000120513 59 1 0.000166306 0.000016237 -0.000204783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683405 RMS 0.000380410 Leave Link 716 at Mon Dec 8 19:40:38 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 0.001416128 RMS 0.000334186 Search for a local minimum. Step number 48 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33419D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 DE= -4.41D-05 DEPred=-3.60D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.5388D+00 3.2763D-01 Trust test= 1.22D+00 RLast= 1.09D-01 DXMaxT set to 9.15D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 ITU= 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00069 0.00123 0.00236 0.00458 0.00539 Eigenvalues --- 0.00632 0.00681 0.00760 0.01020 0.01111 Eigenvalues --- 0.01250 0.01288 0.01392 0.01622 0.01711 Eigenvalues --- 0.01832 0.01888 0.01985 0.02147 0.02288 Eigenvalues --- 0.02366 0.02398 0.02627 0.02839 0.02968 Eigenvalues --- 0.03079 0.03192 0.03354 0.03434 0.03495 Eigenvalues --- 0.03643 0.03699 0.03890 0.03914 0.04351 Eigenvalues --- 0.04381 0.04495 0.04823 0.05182 0.05411 Eigenvalues --- 0.05604 0.05737 0.06001 0.06214 0.06518 Eigenvalues --- 0.06907 0.06941 0.07304 0.07621 0.07994 Eigenvalues --- 0.08545 0.09308 0.09787 0.09936 0.10179 Eigenvalues --- 0.10226 0.10508 0.11725 0.11902 0.12264 Eigenvalues --- 0.12888 0.13427 0.13672 0.14091 0.14371 Eigenvalues --- 0.14978 0.15226 0.15480 0.15709 0.15814 Eigenvalues --- 0.15849 0.15873 0.15939 0.15959 0.15972 Eigenvalues --- 0.15999 0.16009 0.16013 0.16027 0.16058 Eigenvalues --- 0.16070 0.16221 0.16304 0.16610 0.16912 Eigenvalues --- 0.17274 0.17595 0.17975 0.19095 0.19514 Eigenvalues --- 0.19644 0.20385 0.20844 0.21516 0.21934 Eigenvalues --- 0.22568 0.23449 0.23547 0.23956 0.24595 Eigenvalues --- 0.24840 0.24937 0.24978 0.25163 0.25334 Eigenvalues --- 0.25439 0.25796 0.26123 0.27139 0.27741 Eigenvalues --- 0.27963 0.28880 0.29973 0.31778 0.33165 Eigenvalues --- 0.33296 0.33772 0.34092 0.34183 0.34200 Eigenvalues --- 0.34291 0.34309 0.34347 0.34390 0.34443 Eigenvalues --- 0.34491 0.34616 0.34706 0.34750 0.34915 Eigenvalues --- 0.35076 0.35766 0.36229 0.36851 0.37594 Eigenvalues --- 0.38538 0.40626 0.41174 0.42089 0.42868 Eigenvalues --- 0.43139 0.43279 0.43429 0.43491 0.43615 Eigenvalues --- 0.43655 0.43870 0.43933 0.44293 0.44458 Eigenvalues --- 0.44653 0.47113 0.47444 0.49493 0.49894 Eigenvalues --- 0.51216 0.52734 0.53591 0.54514 0.58286 Eigenvalues --- 0.62815 0.63049 0.65383 0.66523 0.66623 Eigenvalues --- 0.69420 0.76625 0.92684 1.66464 3.90936 Eigenvalues --- 24.29446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 RFO step: Lambda=-1.41255151D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -4.41D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1724523904D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.88D-05 Info= 0 Equed=N FErr= 2.35D-12 BErr= 6.24D-17 Old DIIS coefficients: 3.28574 -1.94829 -0.27942 0.11033 -0.16836 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.70474 -0.24449 0.09654 -0.14732 Iteration 1 RMS(Cart)= 0.04175002 RMS(Int)= 0.00110941 Iteration 2 RMS(Cart)= 0.00164874 RMS(Int)= 0.00003066 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00003045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003045 ITry= 1 IFail=0 DXMaxC= 3.51D-01 DCOld= 1.00D+10 DXMaxT= 9.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80351 -0.00035 0.00030 -0.00039 -0.00009 2.80342 R2 2.91309 0.00039 -0.00071 -0.00030 -0.00101 2.91208 R3 3.13324 0.00137 -0.00431 0.00235 -0.00196 3.13129 R4 3.15497 -0.00137 0.00233 -0.00088 0.00145 3.15642 R5 2.75957 0.00045 0.00032 -0.00004 0.00028 2.75985 R6 2.07006 0.00021 -0.00028 0.00037 0.00009 2.07015 R7 2.06720 -0.00018 -0.00023 -0.00025 -0.00048 2.06673 R8 2.87557 -0.00013 -0.00049 -0.00003 -0.00052 2.87505 R9 2.07159 -0.00001 0.00012 -0.00001 0.00011 2.07170 R10 2.76545 0.00010 0.00020 0.00038 0.00061 2.76606 R11 2.93340 -0.00011 0.00114 -0.00016 0.00096 2.93436 R12 2.63754 -0.00044 -0.00064 -0.00006 -0.00067 2.63687 R13 2.06616 0.00008 0.00006 0.00012 0.00019 2.06634 R14 2.84701 -0.00100 0.00172 -0.00115 0.00057 2.84759 R15 2.90717 0.00002 -0.00013 0.00044 0.00031 2.90748 R16 2.55490 -0.00064 0.00131 -0.00027 0.00103 2.55594 R17 2.59839 -0.00006 -0.00021 -0.00028 -0.00051 2.59788 R18 2.05248 0.00038 -0.00088 0.00042 -0.00047 2.05201 R19 2.50632 -0.00052 0.00027 0.00014 0.00044 2.50676 R20 2.62591 0.00006 0.00093 0.00002 0.00098 2.62688 R21 3.87814 -0.00076 0.00378 -0.00087 0.00291 3.88105 R22 2.68941 -0.00008 -0.00154 0.00024 -0.00130 2.68811 R23 2.64788 0.00021 -0.00047 -0.00001 -0.00047 2.64741 R24 2.33893 0.00032 0.00152 0.00007 0.00159 2.34052 R25 2.67206 -0.00035 -0.00056 -0.00052 -0.00108 2.67098 R26 1.91738 0.00000 0.00011 -0.00002 0.00009 1.91747 R27 2.61083 0.00017 0.00024 0.00005 0.00028 2.61111 R28 2.57460 0.00011 -0.00402 0.00056 -0.00346 2.57113 R29 2.48550 -0.00025 0.00161 -0.00062 0.00098 2.48649 R30 1.91229 0.00017 -0.00039 0.00018 -0.00021 1.91208 R31 1.90883 0.00029 -0.00068 0.00034 -0.00034 1.90849 R32 2.54614 -0.00006 -0.00055 0.00006 -0.00049 2.54565 R33 2.06933 0.00010 0.00015 0.00013 0.00027 2.06961 R34 2.89961 -0.00021 0.00206 -0.00018 0.00184 2.90145 R35 2.65970 -0.00077 -0.00051 -0.00130 -0.00182 2.65788 R36 2.06991 0.00008 0.00006 -0.00005 0.00001 2.06993 R37 2.06216 0.00003 -0.00001 0.00007 0.00006 2.06222 R38 3.23224 -0.00025 0.00228 -0.00038 0.00189 3.23413 R39 3.93218 0.00015 0.00167 0.00030 0.00197 3.93416 R40 3.96236 -0.00043 0.00296 -0.00262 0.00034 3.96270 R41 3.95727 0.00011 -0.00034 0.00011 -0.00023 3.95704 R42 1.92865 -0.00012 -0.00097 0.00013 -0.00084 1.92781 R43 1.92902 0.00003 -0.00013 -0.00006 -0.00019 1.92883 R44 2.01882 -0.00009 0.00428 -0.00230 0.00199 2.02081 R45 1.92723 0.00017 -0.00095 0.00041 -0.00054 1.92669 R46 1.96164 -0.00042 0.00028 -0.00037 -0.00009 1.96155 R47 1.93131 0.00010 0.00016 0.00009 0.00025 1.93155 R48 1.92706 0.00010 -0.00022 0.00017 -0.00005 1.92701 R49 2.00129 0.00085 -0.00328 0.00225 -0.00103 2.00026 R50 1.92977 -0.00014 0.00025 -0.00023 0.00002 1.92979 R51 2.84275 -0.00014 0.00083 -0.00034 0.00049 2.84323 R52 2.83805 -0.00011 -0.00046 -0.00015 -0.00060 2.83744 R53 3.11818 -0.00007 -0.00246 0.00004 -0.00242 3.11575 R54 2.68457 -0.00014 0.00056 -0.00032 0.00024 2.68481 R55 2.07150 0.00003 0.00008 0.00005 0.00013 2.07163 R56 2.07755 -0.00002 -0.00022 0.00001 -0.00021 2.07734 R57 2.06846 0.00005 -0.00052 0.00008 -0.00044 2.06802 R58 2.71172 -0.00030 0.00035 -0.00058 -0.00023 2.71149 R59 2.06307 0.00012 0.00027 0.00017 0.00044 2.06351 R60 2.07419 0.00001 -0.00019 0.00001 -0.00017 2.07402 R61 2.07010 0.00006 0.00064 0.00017 0.00081 2.07091 A1 2.13168 -0.00024 0.00069 0.00031 0.00100 2.13268 A2 1.96982 -0.00015 0.00023 -0.00045 -0.00021 1.96960 A3 1.93670 0.00022 -0.00152 0.00045 -0.00108 1.93562 A4 1.81695 -0.00015 0.00124 -0.00054 0.00071 1.81766 A5 1.79863 0.00037 -0.00452 0.00012 -0.00440 1.79423 A6 1.76916 0.00002 0.00442 0.00008 0.00450 1.77365 A7 2.01841 0.00109 0.00069 -0.00125 -0.00056 2.01785 A8 1.88882 0.00065 -0.00020 0.00101 0.00081 1.88963 A9 1.90574 0.00032 -0.00134 -0.00024 -0.00158 1.90416 A10 2.00188 -0.00142 -0.00007 0.00023 0.00016 2.00203 A11 1.90307 -0.00015 0.00188 -0.00089 0.00099 1.90407 A12 1.88954 0.00031 -0.00065 -0.00036 -0.00101 1.88853 A13 1.87305 0.00031 0.00053 0.00016 0.00069 1.87374 A14 1.84026 0.00061 0.00115 -0.00001 0.00112 1.84138 A15 1.95511 -0.00033 -0.00318 0.00093 -0.00220 1.95291 A16 2.07589 -0.00057 -0.00249 0.00076 -0.00170 2.07419 A17 1.85376 -0.00013 0.00340 -0.00100 0.00241 1.85617 A18 1.87919 -0.00005 -0.00078 -0.00045 -0.00122 1.87797 A19 1.84740 0.00049 0.00262 -0.00049 0.00204 1.84943 A20 1.95012 -0.00055 0.00197 -0.00045 0.00142 1.95155 A21 1.95158 0.00036 0.00048 0.00001 0.00050 1.95208 A22 1.84169 -0.00096 0.00142 -0.00128 0.00018 1.84187 A23 1.88747 0.00032 0.00089 0.00053 0.00136 1.88883 A24 1.84149 0.00054 -0.00297 0.00022 -0.00276 1.83873 A25 1.99560 -0.00039 0.00112 -0.00080 0.00033 1.99593 A26 1.94021 0.00008 -0.00101 0.00129 0.00030 1.94052 A27 2.06558 -0.00124 0.00384 -0.00021 0.00361 2.06920 A28 2.30463 0.00101 -0.00404 -0.00120 -0.00523 2.29939 A29 1.86862 0.00023 -0.00058 0.00004 -0.00055 1.86807 A30 2.12564 -0.00002 -0.00188 -0.00003 -0.00194 2.12370 A31 1.96231 0.00007 0.00089 0.00004 0.00096 1.96327 A32 2.18601 -0.00007 0.00008 -0.00029 -0.00025 2.18576 A33 1.84596 0.00013 -0.00130 -0.00015 -0.00149 1.84447 A34 2.00052 -0.00112 -0.00227 -0.00045 -0.00285 1.99768 A35 2.42196 0.00099 0.00165 -0.00083 0.00074 2.42271 A36 2.29146 0.00024 -0.00038 0.00074 0.00032 2.29178 A37 1.89206 -0.00021 0.00094 -0.00005 0.00091 1.89296 A38 2.08741 -0.00005 0.00059 -0.00039 0.00017 2.08758 A39 2.25713 -0.00019 0.00002 -0.00035 -0.00033 2.25680 A40 1.92772 0.00006 0.00101 0.00029 0.00131 1.92903 A41 2.09766 0.00013 -0.00109 0.00005 -0.00105 2.09661 A42 1.99395 -0.00003 -0.00084 0.00006 -0.00077 1.99318 A43 2.18824 0.00002 -0.00037 0.00002 -0.00035 2.18788 A44 2.10003 0.00001 0.00127 -0.00001 0.00126 2.10129 A45 2.04574 -0.00002 0.00166 -0.00026 0.00140 2.04715 A46 2.15174 0.00001 -0.00073 -0.00007 -0.00080 2.15094 A47 2.08519 0.00001 -0.00083 0.00033 -0.00050 2.08469 A48 1.99736 0.00021 0.00312 0.00074 0.00373 2.00109 A49 2.09584 0.00015 0.00474 0.00034 0.00494 2.10078 A50 2.02029 -0.00022 0.00496 -0.00090 0.00389 2.02419 A51 1.98574 0.00003 0.00049 0.00017 0.00066 1.98641 A52 1.85542 -0.00022 0.00020 0.00006 0.00025 1.85567 A53 2.21153 0.00029 0.00013 -0.00012 0.00001 2.21154 A54 2.21608 -0.00006 -0.00034 0.00006 -0.00027 2.21581 A55 1.93733 0.00010 -0.00197 -0.00053 -0.00244 1.93489 A56 1.81214 -0.00041 0.00189 0.00024 0.00198 1.81412 A57 1.93962 -0.00014 0.00219 -0.00128 0.00093 1.94055 A58 1.96849 -0.00013 -0.00324 0.00055 -0.00265 1.96584 A59 1.93279 -0.00002 -0.00045 0.00037 -0.00010 1.93269 A60 1.86949 0.00059 0.00188 0.00063 0.00255 1.87204 A61 1.81240 0.00006 0.00490 -0.00103 0.00372 1.81613 A62 1.92868 0.00001 -0.00005 0.00021 0.00019 1.92886 A63 1.96465 -0.00015 0.00023 -0.00067 -0.00038 1.96428 A64 1.93426 -0.00021 0.00046 0.00060 0.00109 1.93535 A65 1.92969 0.00023 -0.00302 0.00041 -0.00256 1.92713 A66 1.89389 0.00004 -0.00227 0.00044 -0.00186 1.89204 A67 1.98540 -0.00030 0.00042 -0.00041 0.00001 1.98542 A68 1.55939 -0.00109 0.00345 -0.00122 0.00225 1.56164 A69 1.56126 0.00072 -0.00027 0.00194 0.00167 1.56293 A70 1.49691 0.00065 -0.00151 0.00115 -0.00032 1.49659 A71 1.67042 -0.00031 -0.00238 -0.00132 -0.00373 1.66669 A72 1.97040 0.00026 0.00490 0.00010 0.00500 1.97540 A73 1.98455 -0.00060 0.00019 -0.00241 -0.00224 1.98231 A74 1.78744 0.00064 -0.00873 0.00414 -0.00460 1.78284 A75 1.86645 0.00017 0.00123 0.00011 0.00132 1.86777 A76 1.93213 -0.00058 0.00505 -0.00214 0.00294 1.93507 A77 1.92330 0.00008 -0.00280 0.00021 -0.00263 1.92066 A78 1.99683 0.00017 -0.00525 0.00002 -0.00522 1.99161 A79 1.86308 0.00005 -0.00024 0.00078 0.00053 1.86361 A80 1.92749 0.00027 0.00412 0.00136 0.00549 1.93298 A81 1.88932 -0.00026 0.00389 -0.00311 0.00078 1.89011 A82 1.88202 -0.00023 0.00068 -0.00046 0.00023 1.88225 A83 1.90327 -0.00001 -0.00325 0.00141 -0.00186 1.90141 A84 1.99935 0.00041 -0.00744 0.00241 -0.00503 1.99432 A85 1.72624 -0.00003 0.00311 -0.00087 0.00223 1.72846 A86 2.04696 -0.00027 0.00474 -0.00098 0.00376 2.05072 A87 1.88706 -0.00027 -0.00299 -0.00172 -0.00469 1.88237 A88 1.87657 -0.00011 0.00043 -0.00005 0.00039 1.87696 A89 1.91708 0.00026 0.00210 0.00101 0.00306 1.92014 A90 1.88011 -0.00020 -0.00101 -0.00065 -0.00166 1.87845 A91 1.84373 -0.00000 -0.00066 -0.00019 -0.00085 1.84288 A92 1.65244 0.00005 0.00256 0.00049 0.00305 1.65549 A93 2.13745 0.00029 -0.00065 0.00121 0.00056 2.13801 A94 1.92379 -0.00003 0.00055 -0.00003 0.00052 1.92431 A95 1.95793 -0.00018 -0.00013 -0.00101 -0.00114 1.95679 A96 2.06001 -0.00003 0.00529 0.00003 0.00532 2.06533 A97 1.87170 0.00001 0.00034 0.00002 0.00037 1.87207 A98 1.94157 0.00002 -0.00180 0.00019 -0.00161 1.93996 A99 1.94171 0.00002 -0.00037 0.00027 -0.00010 1.94161 A100 1.89293 -0.00002 0.00017 -0.00012 0.00005 1.89298 A101 1.91966 0.00001 0.00083 0.00005 0.00088 1.92054 A102 1.89571 -0.00004 0.00084 -0.00042 0.00042 1.89613 A103 2.08186 0.00022 0.00226 0.00045 0.00271 2.08457 A104 1.93621 -0.00008 -0.00181 -0.00061 -0.00243 1.93378 A105 1.91185 -0.00035 -0.00419 -0.00160 -0.00580 1.90605 A106 1.89194 0.00038 0.00615 0.00195 0.00810 1.90004 A107 1.89769 0.00020 0.00104 0.00098 0.00201 1.89969 A108 1.92236 -0.00012 -0.00059 -0.00053 -0.00112 1.92123 A109 1.90357 -0.00004 -0.00063 -0.00021 -0.00083 1.90275 A110 3.23168 0.00041 -0.00265 0.00062 -0.00207 3.22962 A111 3.16733 0.00035 -0.00389 -0.00017 -0.00406 3.16328 A112 2.86046 -0.00009 0.00439 -0.00081 0.00354 2.86400 A113 3.12795 0.00014 0.00164 -0.00197 -0.00033 3.12762 D1 0.71989 -0.00006 -0.02899 -0.00305 -0.03204 0.68785 D2 3.06772 -0.00062 -0.02685 -0.00343 -0.03028 3.03743 D3 -1.35249 -0.00026 -0.02990 -0.00343 -0.03333 -1.38582 D4 -0.12744 0.00003 -0.05268 -0.00164 -0.05431 -0.18175 D5 -2.43730 -0.00008 -0.04922 -0.00242 -0.05166 -2.48896 D6 1.96857 -0.00004 -0.05063 -0.00191 -0.05253 1.91603 D7 0.86571 0.00018 -0.00092 -0.00436 -0.00529 0.86042 D8 -1.20370 -0.00019 -0.00231 -0.00375 -0.00605 -1.20975 D9 2.97698 0.00012 -0.00195 -0.00394 -0.00589 2.97109 D10 -3.09227 -0.00027 -0.00499 0.00132 -0.00367 -3.09594 D11 -1.08346 -0.00023 -0.00186 0.00059 -0.00125 -1.08471 D12 1.08199 -0.00033 -0.00327 0.00142 -0.00186 1.08013 D13 -0.98139 -0.00014 -0.00577 0.00251 -0.00327 -0.98465 D14 1.02742 -0.00010 -0.00265 0.00178 -0.00085 1.02657 D15 -3.09031 -0.00020 -0.00405 0.00261 -0.00146 -3.09177 D16 1.07045 0.00001 -0.00362 0.00136 -0.00226 1.06819 D17 3.07926 0.00005 -0.00049 0.00063 0.00016 3.07942 D18 -1.03847 -0.00005 -0.00189 0.00146 -0.00045 -1.03893 D19 2.15942 -0.00087 0.00744 -0.00149 0.00597 2.16539 D20 -2.12322 -0.00038 0.00917 -0.00160 0.00759 -2.11563 D21 -0.12873 -0.00027 0.01095 -0.00277 0.00819 -0.12054 D22 0.26263 0.00036 -0.02117 0.00233 -0.01884 0.24379 D23 -1.85703 0.00071 -0.01742 0.00181 -0.01560 -1.87263 D24 2.42187 0.00031 -0.02159 0.00152 -0.02006 2.40181 D25 -1.82646 -0.00002 -0.02036 0.00219 -0.01818 -1.84464 D26 2.33706 0.00033 -0.01660 0.00166 -0.01494 2.32213 D27 0.33278 -0.00007 -0.02078 0.00137 -0.01940 0.31337 D28 2.47982 -0.00008 -0.02510 0.00376 -0.02134 2.45848 D29 0.36016 0.00027 -0.02135 0.00324 -0.01809 0.34206 D30 -1.64413 -0.00013 -0.02553 0.00295 -0.02256 -1.66669 D31 2.05088 0.00011 0.00623 0.00062 0.00685 2.05773 D32 -2.23893 0.00038 0.00377 0.00016 0.00393 -2.23500 D33 -0.16136 0.00012 0.00379 0.00125 0.00505 -0.15631 D34 0.94969 -0.00062 0.00412 0.00166 0.00576 0.95545 D35 -1.83100 -0.00056 0.00702 0.00702 0.01402 -1.81699 D36 3.01813 -0.00041 0.00395 0.00117 0.00512 3.02326 D37 0.23744 -0.00035 0.00685 0.00653 0.01338 0.25082 D38 -1.09248 -0.00048 0.00276 0.00111 0.00389 -1.08859 D39 2.41002 -0.00042 0.00566 0.00647 0.01215 2.42217 D40 0.38461 0.00013 -0.01693 0.00073 -0.01623 0.36838 D41 -1.69035 0.00034 -0.02020 0.00049 -0.01971 -1.71005 D42 2.47225 0.00037 -0.01741 0.00024 -0.01719 2.45506 D43 -1.80183 -0.00031 -0.01907 0.00088 -0.01819 -1.82002 D44 2.40640 -0.00010 -0.02234 0.00065 -0.02167 2.38473 D45 0.28581 -0.00007 -0.01955 0.00039 -0.01916 0.26665 D46 2.39863 -0.00080 -0.01525 0.00020 -0.01506 2.38357 D47 0.32367 -0.00059 -0.01852 -0.00003 -0.01853 0.30514 D48 -1.79691 -0.00056 -0.01573 -0.00028 -0.01602 -1.81293 D49 0.11127 -0.00020 0.00126 0.00045 0.00174 0.11302 D50 -2.89199 -0.00012 0.00813 0.00253 0.01068 -2.88131 D51 2.97500 -0.00001 -0.00192 -0.00391 -0.00582 2.96918 D52 -0.02826 0.00007 0.00495 -0.00183 0.00311 -0.02515 D53 2.82988 -0.00026 -0.00609 -0.00436 -0.01043 2.81945 D54 -0.29405 -0.00029 -0.00539 -0.00454 -0.00990 -0.30395 D55 0.01938 0.00005 -0.00422 0.00057 -0.00366 0.01573 D56 -3.10455 0.00002 -0.00351 0.00038 -0.00313 -3.10768 D57 0.02458 -0.00016 -0.00350 0.00228 -0.00120 0.02337 D58 3.01767 -0.00003 -0.01307 -0.00494 -0.01799 2.99968 D59 -2.97300 -0.00008 0.00383 0.00442 0.00826 -2.96474 D60 0.02009 0.00005 -0.00574 -0.00280 -0.00852 0.01157 D61 2.95747 0.00008 0.00870 0.00021 0.00888 2.96636 D62 -0.01133 0.00019 0.00069 -0.00184 -0.00117 -0.01250 D63 0.02140 0.00024 0.02261 0.01011 0.03280 0.05420 D64 -2.94741 0.00035 0.01461 0.00807 0.02275 -2.92466 D65 0.88869 -0.00009 -0.00942 0.00380 -0.00562 0.88307 D66 -2.27311 -0.00006 -0.00667 0.00194 -0.00475 -2.27786 D67 -2.47066 -0.00014 -0.02404 -0.00667 -0.03079 -2.50146 D68 0.65072 -0.00010 -0.02129 -0.00853 -0.02992 0.62080 D69 -1.93564 0.00002 -0.00223 0.00785 0.00559 -1.93004 D70 -0.00560 -0.00026 -0.00443 0.00567 0.00119 -0.00442 D71 1.99775 -0.00017 0.00371 0.00598 0.00966 2.00742 D72 0.84945 -0.00014 -0.01888 -0.00393 -0.02270 0.82674 D73 2.77948 -0.00043 -0.02107 -0.00610 -0.02711 2.75237 D74 -1.50035 -0.00034 -0.01294 -0.00580 -0.01863 -1.51898 D75 0.00180 0.00003 -0.00549 -0.00202 -0.00750 -0.00570 D76 -3.09961 0.00016 -0.00380 -0.00155 -0.00535 -3.10497 D77 2.95466 -0.00010 0.00327 0.00026 0.00353 2.95819 D78 -0.14676 0.00003 0.00496 0.00073 0.00568 -0.14108 D79 -0.00513 -0.00015 0.00221 0.00078 0.00301 -0.00212 D80 3.11874 -0.00011 0.00150 0.00097 0.00248 3.12123 D81 -2.99760 -0.00009 -0.00458 -0.00111 -0.00567 -3.00327 D82 0.12627 -0.00006 -0.00529 -0.00092 -0.00620 0.12008 D83 -3.08872 0.00000 -0.00177 0.00121 -0.00056 -3.08928 D84 0.10035 -0.00002 -0.00343 -0.00066 -0.00409 0.09626 D85 0.08883 0.00013 -0.00028 0.00164 0.00135 0.09018 D86 -3.00529 0.00011 -0.00195 -0.00023 -0.00218 -3.00747 D87 -3.11739 0.00000 -0.00218 0.00060 -0.00158 -3.11897 D88 -0.01039 0.00003 0.00126 0.00073 0.00199 -0.00839 D89 0.07435 -0.00002 -0.00388 -0.00137 -0.00526 0.06910 D90 -3.10183 0.00001 -0.00044 -0.00124 -0.00169 -3.10351 D91 -2.98227 -0.00005 -0.00233 -0.00039 -0.00276 -2.98503 D92 -0.45902 0.00010 0.01979 -0.00042 0.01942 -0.43961 D93 0.19254 -0.00008 -0.00563 -0.00050 -0.00618 0.18636 D94 2.71578 0.00007 0.01649 -0.00053 0.01600 2.73178 D95 -0.03270 -0.00004 -0.00050 -0.00071 -0.00121 -0.03391 D96 3.07356 -0.00001 0.00306 -0.00059 0.00247 3.07602 D97 3.09434 0.00008 0.00180 0.00104 0.00283 3.09717 D98 -0.02604 0.00005 0.00264 0.00082 0.00345 -0.02258 D99 -0.44230 -0.00009 0.02270 -0.00232 0.02040 -0.42190 D100 1.62882 -0.00015 0.02564 -0.00235 0.02328 1.65210 D101 -2.55360 -0.00007 0.02110 -0.00114 0.01998 -2.53362 D102 -2.54100 0.00012 0.02560 -0.00212 0.02350 -2.51750 D103 -0.46987 0.00007 0.02854 -0.00216 0.02638 -0.44349 D104 1.63089 0.00014 0.02400 -0.00094 0.02308 1.65397 D105 1.61131 -0.00018 0.02690 -0.00337 0.02353 1.63484 D106 -2.60075 -0.00024 0.02984 -0.00341 0.02641 -2.57434 D107 -0.49999 -0.00016 0.02530 -0.00219 0.02311 -0.47688 D108 -1.13938 -0.00002 0.00916 0.00258 0.01168 -1.12770 D109 1.02245 -0.00001 0.00787 0.00125 0.00913 1.03157 D110 -3.10767 0.00021 0.00482 0.00258 0.00746 -3.10021 D111 1.69276 0.00023 -0.00993 0.00563 -0.00429 1.68847 D112 -0.61856 -0.00000 -0.00798 0.00469 -0.00329 -0.62185 D113 -2.61868 0.00017 -0.00858 0.00564 -0.00294 -2.62163 D114 0.18862 0.00011 -0.00829 0.00329 -0.00498 0.18364 D115 2.31905 0.00009 -0.00269 0.00165 -0.00102 2.31802 D116 -1.88957 0.00029 -0.01141 0.00328 -0.00811 -1.89767 D117 3.04788 0.00002 -0.00370 0.00229 -0.00143 3.04645 D118 -1.10488 -0.00000 0.00190 0.00065 0.00252 -1.10236 D119 0.96969 0.00020 -0.00682 0.00229 -0.00456 0.96513 D120 -2.71174 0.00008 -0.00666 0.01186 0.00519 -2.70655 D121 -0.62769 -0.00009 -0.00434 0.00784 0.00348 -0.62421 D122 1.43389 -0.00003 -0.00537 0.01101 0.00563 1.43952 D123 -0.59103 0.00003 0.00018 0.00972 0.00990 -0.58113 D124 1.49302 -0.00013 0.00251 0.00569 0.00819 1.50121 D125 -2.72859 -0.00008 0.00147 0.00886 0.01034 -2.71825 D126 1.49150 0.00032 -0.00982 0.01136 0.00156 1.49306 D127 -2.70764 0.00016 -0.00750 0.00733 -0.00015 -2.70779 D128 -0.64606 0.00021 -0.00853 0.01050 0.00200 -0.64406 D129 -2.90925 -0.00001 0.00278 0.00781 0.01056 -2.89869 D130 -0.81982 -0.00020 0.00431 0.00447 0.00876 -0.81106 D131 1.24691 -0.00004 0.00251 0.00735 0.00984 1.25675 D132 0.51347 0.00008 -0.00162 0.00862 0.00702 0.52049 D133 2.60290 -0.00011 -0.00008 0.00528 0.00522 2.60812 D134 -1.61355 0.00005 -0.00188 0.00816 0.00630 -1.60725 D135 -2.92100 0.00034 0.00901 0.00388 0.01285 -2.90815 D136 -0.91928 0.00016 0.00449 0.00230 0.00675 -0.91253 D137 1.13783 0.00034 0.01119 0.00250 0.01367 1.15150 D138 0.23423 0.00020 0.00737 0.00585 0.01318 0.24742 D139 2.23595 0.00003 0.00285 0.00427 0.00708 2.24304 D140 -1.99013 0.00020 0.00956 0.00447 0.01400 -1.97612 D141 -2.36376 0.00012 0.04695 0.00477 0.05171 -2.31205 D142 -0.42937 -0.00008 0.04706 0.00426 0.05133 -0.37805 D143 2.01716 0.00014 0.04654 0.00498 0.05152 2.06867 D144 2.83419 0.00002 -0.03111 0.00024 -0.03087 2.80333 D145 -1.38176 0.00002 -0.03170 0.00022 -0.03148 -1.41324 D146 0.73434 -0.00001 -0.03213 0.00001 -0.03212 0.70223 D147 -0.17144 0.00023 0.11074 0.02627 0.13700 -0.03443 D148 1.92365 0.00021 0.10816 0.02607 0.13425 2.05790 D149 -2.28423 0.00018 0.10862 0.02604 0.13465 -2.14958 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.350843 0.001800 NO RMS Displacement 0.042135 0.001200 NO Predicted change in Energy=-7.391115D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:40:38 2025, MaxMem= 4026531840 cpu: 1.8 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.088365 14.208993 -0.062350 2 8 0 21.395088 13.830686 -0.654080 3 8 0 19.519465 13.509109 1.187139 4 8 0 19.987936 15.823472 0.296865 5 6 0 20.593785 16.726140 -0.678353 6 1 0 20.230542 16.449651 -1.674185 7 1 0 21.680640 16.608015 -0.648426 8 6 0 20.291094 18.200210 -0.454345 9 1 0 20.772130 18.727854 -1.286248 10 8 0 18.859178 18.485327 -0.558461 11 6 0 18.368720 19.104324 0.591911 12 1 0 17.977738 20.103504 0.381123 13 7 0 17.173162 18.288281 1.010714 14 6 0 17.332818 16.958974 1.202611 15 1 0 18.311800 16.490753 1.163984 16 7 0 16.176292 16.311393 1.254921 17 6 0 15.195956 17.276471 1.055165 18 6 0 13.797529 17.160225 0.822035 19 8 0 13.098952 16.141333 0.733379 20 7 0 13.219332 18.435676 0.630516 21 1 0 12.212314 18.421547 0.506872 22 6 0 13.916311 19.626364 0.555104 23 7 0 13.189798 20.765423 0.394120 24 1 0 13.739356 21.592867 0.201468 25 1 0 12.275830 20.731772 -0.034239 26 7 0 15.225190 19.704139 0.665107 27 6 0 15.822605 18.519780 0.899778 28 6 0 20.765288 18.870419 0.863661 29 1 0 21.490980 18.236616 1.384337 30 6 0 19.470580 19.067433 1.665107 31 1 0 19.307130 18.232122 2.354560 32 1 0 19.519379 19.989629 2.246542 33 8 0 21.303474 20.146790 0.619830 34 78 0 16.348005 14.264986 1.280718 35 7 0 17.720982 14.418959 2.838084 36 7 0 14.932059 14.143299 -0.261220 37 7 0 17.059268 12.308528 1.054630 38 1 0 16.775354 11.857220 0.185398 39 1 0 18.095428 12.514838 0.989744 40 1 0 16.880745 11.651074 1.815376 41 1 0 14.557389 13.206771 -0.409667 42 1 0 14.147683 14.770084 0.002133 43 1 0 15.331152 14.464810 -1.145592 44 1 0 17.775355 15.357496 3.234199 45 1 0 17.535059 13.778837 3.611058 46 1 0 18.638425 14.155073 2.356208 47 15 0 22.729543 20.124497 -0.326121 48 8 0 22.333929 20.390746 -1.753128 49 8 0 23.469239 18.885247 0.088179 50 8 0 23.368273 21.484687 0.352410 51 6 0 23.890690 22.486470 -0.508994 52 1 0 23.937191 23.418389 0.066463 53 1 0 24.906829 22.232290 -0.842568 54 1 0 23.256614 22.621423 -1.390659 55 8 0 18.856663 14.035016 -1.177052 56 6 0 19.180461 13.790427 -2.553331 57 1 0 20.262273 13.782833 -2.701683 58 1 0 18.774842 12.815303 -2.851930 59 1 0 18.721688 14.571921 -3.169563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1259189 0.0612640 0.0450393 Leave Link 202 at Mon Dec 8 19:40:38 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4709.8901156200 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:40:38 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= 19306 NPrTT= 120500 LenC2= 15274 LenP2D= 50720. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.51D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:40:38 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:40:38 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.012062 -0.005248 0.018465 Rot= 1.000000 0.000468 0.000209 0.000055 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31129944647 Leave Link 401 at Mon Dec 8 19:40:40 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46667616930 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46667616930 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.943 Goal= None Shift= 0.000 GapD= 1.943 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.90D-04 MaxDP=1.10D-02 OVMax= 1.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-04 CP: 1.00D+00 E= -2465.47383442097 Delta-E= -0.007158251678 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47383442097 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.724D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.723D-01 0.107D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=1.77D-03 DE=-7.16D-03 OVMax= 2.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 1.09D+00 E= -2465.47386770361 Delta-E= -0.000033282632 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47386770361 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-05 BMatP= 4.89D-05 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.485D-01 0.643D+00 0.406D+00 Coeff-En: 0.000D+00 0.232D+00 0.768D+00 Coeff: -0.193D-01 0.395D+00 0.624D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.93D-03 DE=-3.33D-05 OVMax= 2.13D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 1.10D+00 2.39D-01 E= -2465.47387742625 Delta-E= -0.000009722643 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47387742625 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 4.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.109D-01 0.129D+00 0.448D+00 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.458D+00 0.542D+00 Coeff: -0.109D-01 0.129D+00 0.448D+00 0.434D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.16D-04 DE=-9.72D-06 OVMax= 1.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.10D+00 5.90D-01 5.04D-01 E= -2465.47391586473 Delta-E= -0.000038438484 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47391586473 IErMin= 5 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.374D-01 0.249D+00 0.266D+00 0.452D+00 Coeff: -0.359D-02 0.374D-01 0.249D+00 0.266D+00 0.452D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.46D-04 DE=-3.84D-05 OVMax= 3.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.10D+00 5.88D-01 5.39D-01 5.47D-01 E= -2465.47391637753 Delta-E= -0.000000512801 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47391637753 IErMin= 6 ErrMin= 5.76D-06 ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-08 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03-0.163D-02 0.694D-01 0.825D-01 0.277D+00 0.573D+00 Coeff: -0.213D-03-0.163D-02 0.694D-01 0.825D-01 0.277D+00 0.573D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=4.80D-05 DE=-5.13D-07 OVMax= 9.53D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 1.10D+00 5.94D-01 5.43D-01 6.19D-01 CP: 5.78D-01 E= -2465.47391643620 Delta-E= -0.000000058672 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47391643620 IErMin= 7 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 7.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.481D-02 0.185D-01 0.248D-01 0.125D+00 0.347D+00 Coeff-Com: 0.489D+00 Coeff: 0.209D-03-0.481D-02 0.185D-01 0.248D-01 0.125D+00 0.347D+00 Coeff: 0.489D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.08D-05 DE=-5.87D-08 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.90D-08 CP: 1.00D+00 1.10D+00 5.94D-01 5.44D-01 6.23D-01 CP: 6.53D-01 5.82D-01 E= -2465.47391644368 Delta-E= -0.000000007472 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47391644368 IErMin= 8 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.251D-02 0.472D-02 0.704D-02 0.462D-01 0.142D+00 Coeff-Com: 0.258D+00 0.545D+00 Coeff: 0.129D-03-0.251D-02 0.472D-02 0.704D-02 0.462D-01 0.142D+00 Coeff: 0.258D+00 0.545D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=5.02D-06 DE=-7.47D-09 OVMax= 5.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.99D-08 CP: 1.00D+00 1.10D+00 5.94D-01 5.44D-01 6.28D-01 CP: 6.58D-01 6.29D-01 7.35D-01 E= -2465.47391644392 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47391644392 IErMin= 9 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.760D-03-0.204D-05 0.423D-03 0.843D-02 0.315D-01 Coeff-Com: 0.788D-01 0.327D+00 0.554D+00 Coeff: 0.452D-04-0.760D-03-0.204D-05 0.423D-03 0.843D-02 0.315D-01 Coeff: 0.788D-01 0.327D+00 0.554D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.09D-06 DE=-2.46D-10 OVMax= 2.37D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.10D+00 5.95D-01 5.44D-01 6.29D-01 CP: 6.61D-01 6.35D-01 8.46D-01 7.50D-01 E= -2465.47391644396 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47391644396 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 8.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-05-0.383D-04-0.776D-03-0.899D-03-0.252D-02-0.432D-02 Coeff-Com: 0.479D-02 0.106D+00 0.337D+00 0.561D+00 Coeff: 0.623D-05-0.383D-04-0.776D-03-0.899D-03-0.252D-02-0.432D-02 Coeff: 0.479D-02 0.106D+00 0.337D+00 0.561D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=7.58D-07 DE=-3.46D-11 OVMax= 9.20D-07 SCF Done: E(RB3LYP) = -2465.47391644 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0386 KE= 2.373831910665D+03 PE=-1.518847218596D+04 EE= 5.639276243229D+03 Leave Link 502 at Mon Dec 8 19:41:08 2025, MaxMem= 4026531840 cpu: 678.3 elap: 28.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:41:08 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= 19306 NPrTT= 120500 LenC2= 15274 LenP2D= 50720. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:41:09 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:41:09 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:41:18 2025, MaxMem= 4026531840 cpu: 220.9 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26338550D+01-3.92606816D+00 1.77795164D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000414917 -0.001523265 -0.001247316 2 8 -0.000257297 0.000133961 0.000116998 3 8 -0.000396265 -0.000340626 0.000352879 4 8 -0.000382546 0.001716927 0.000434829 5 6 0.000160930 0.000043468 -0.000037012 6 1 0.000149305 0.000005386 -0.000227226 7 1 -0.000086068 0.000144550 -0.000332578 8 6 0.000141657 -0.000337893 0.000739255 9 1 -0.000113798 -0.000015415 -0.000013883 10 8 -0.000264145 0.000387464 -0.000336252 11 6 -0.000342149 -0.000457344 0.000372028 12 1 0.000103013 0.000084067 -0.000078455 13 7 0.000442569 -0.000704857 -0.000186785 14 6 -0.000049772 0.000495001 -0.000700001 15 1 0.000274421 -0.000166904 0.000019775 16 7 0.000588821 -0.000038469 0.000692684 17 6 0.000289468 -0.000594295 -0.000106458 18 6 -0.000867306 -0.000203358 0.000113543 19 8 0.000388413 0.000405403 -0.000012744 20 7 0.000072508 -0.000067006 -0.000019076 21 1 0.000032224 0.000052440 0.000025289 22 6 0.001199881 -0.000814321 0.000087581 23 7 -0.000281835 0.000544383 0.000084438 24 1 -0.000098521 0.000188624 -0.000060051 25 1 -0.000211173 0.000104542 -0.000115327 26 7 -0.000592962 0.000050782 -0.000010771 27 6 0.000047681 0.000233983 -0.000061575 28 6 -0.000023983 0.000332061 0.000377510 29 1 0.000101264 -0.000018032 0.000000856 30 6 0.000278004 -0.000194906 0.000103544 31 1 -0.000107313 -0.000084256 -0.000041368 32 1 -0.000110359 0.000079002 -0.000089803 33 8 -0.000057257 -0.000135009 -0.000601047 34 78 -0.000818701 0.000515835 -0.000099575 35 7 -0.000071258 -0.000799436 -0.000943708 36 7 0.000804600 0.000818601 0.000552726 37 7 -0.001128847 -0.000126766 -0.000066546 38 1 0.000314736 -0.000201936 -0.000160932 39 1 0.000970202 -0.000008811 -0.000078618 40 1 -0.000031218 0.000301616 -0.000017055 41 1 -0.000668395 -0.000141359 -0.000121730 42 1 -0.000123885 -0.000650121 0.000062633 43 1 0.000211358 -0.000277415 0.000036648 44 1 0.000329697 0.000168567 -0.000048066 45 1 -0.000425330 -0.000028082 -0.000002872 46 1 0.000493299 0.001291392 0.000650561 47 15 -0.000365927 -0.000313965 -0.000387603 48 8 -0.000062082 0.000197133 0.000328635 49 8 0.000060836 0.000110372 0.000220667 50 8 0.000315179 0.000116355 0.000166534 51 6 -0.000144371 -0.000217824 0.000236967 52 1 0.000012668 0.000032863 -0.000014225 53 1 -0.000015093 0.000021602 -0.000079083 54 1 0.000039487 0.000047358 -0.000108044 55 8 0.000695350 -0.000739563 0.000403499 56 6 -0.000007570 0.000309616 0.000163898 57 1 0.000099946 0.000097741 0.000063586 58 1 -0.000333297 0.000123974 0.000243022 59 1 0.000236123 0.000046168 -0.000244801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716927 RMS 0.000413390 Leave Link 716 at Mon Dec 8 19:41:18 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 0.002154717 RMS 0.000434483 Search for a local minimum. Step number 49 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43448D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 DE= -8.50D-05 DEPred=-7.39D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.5388D+00 9.4510D-01 Trust test= 1.15D+00 RLast= 3.15D-01 DXMaxT set to 9.45D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 ITU= -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00057 0.00122 0.00234 0.00443 0.00540 Eigenvalues --- 0.00622 0.00681 0.00759 0.01024 0.01101 Eigenvalues --- 0.01261 0.01286 0.01383 0.01621 0.01708 Eigenvalues --- 0.01829 0.01884 0.01985 0.02150 0.02289 Eigenvalues --- 0.02383 0.02400 0.02612 0.02835 0.02958 Eigenvalues --- 0.03071 0.03195 0.03352 0.03427 0.03471 Eigenvalues --- 0.03680 0.03689 0.03877 0.03904 0.04353 Eigenvalues --- 0.04388 0.04502 0.04826 0.05192 0.05402 Eigenvalues --- 0.05600 0.05734 0.06007 0.06213 0.06470 Eigenvalues --- 0.06888 0.06967 0.07313 0.07664 0.08005 Eigenvalues --- 0.08732 0.09322 0.09796 0.09955 0.10167 Eigenvalues --- 0.10228 0.10550 0.11725 0.11908 0.12336 Eigenvalues --- 0.12908 0.13552 0.13706 0.14076 0.14454 Eigenvalues --- 0.14974 0.15248 0.15487 0.15713 0.15819 Eigenvalues --- 0.15851 0.15856 0.15941 0.15968 0.15971 Eigenvalues --- 0.16000 0.16005 0.16012 0.16028 0.16047 Eigenvalues --- 0.16091 0.16217 0.16262 0.16616 0.17050 Eigenvalues --- 0.17320 0.17611 0.17997 0.19105 0.19529 Eigenvalues --- 0.19691 0.20402 0.20857 0.21514 0.22030 Eigenvalues --- 0.22725 0.23548 0.23596 0.23931 0.24611 Eigenvalues --- 0.24840 0.24940 0.24979 0.25198 0.25339 Eigenvalues --- 0.25426 0.25856 0.26123 0.27150 0.27926 Eigenvalues --- 0.28165 0.28920 0.29959 0.31737 0.33172 Eigenvalues --- 0.33358 0.33811 0.34126 0.34182 0.34204 Eigenvalues --- 0.34273 0.34310 0.34327 0.34391 0.34443 Eigenvalues --- 0.34480 0.34605 0.34697 0.34750 0.34902 Eigenvalues --- 0.35072 0.35775 0.36139 0.36808 0.37596 Eigenvalues --- 0.38698 0.40595 0.41178 0.42014 0.42836 Eigenvalues --- 0.43084 0.43278 0.43424 0.43488 0.43603 Eigenvalues --- 0.43662 0.43865 0.43929 0.44262 0.44331 Eigenvalues --- 0.44665 0.47110 0.47663 0.49498 0.49953 Eigenvalues --- 0.51483 0.52966 0.53246 0.54455 0.58364 Eigenvalues --- 0.62812 0.65293 0.65929 0.66339 0.66918 Eigenvalues --- 0.69527 0.75706 0.94051 1.65402 4.24157 Eigenvalues --- 24.33521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 RFO step: Lambda=-9.51125989D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -8.50D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1289600830D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 9.53D-06 Info= 0 Equed=N FErr= 1.11D-11 BErr= 6.30D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.16206 -0.41411 -1.16077 -0.11626 0.92414 RFO-DIIS coefs: -0.39505 Iteration 1 RMS(Cart)= 0.03520987 RMS(Int)= 0.00155277 Iteration 2 RMS(Cart)= 0.00187056 RMS(Int)= 0.00002416 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002362 ITry= 1 IFail=0 DXMaxC= 3.09D-01 DCOld= 1.00D+10 DXMaxT= 9.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80342 -0.00031 -0.00023 0.00009 -0.00014 2.80328 R2 2.91208 0.00059 -0.00064 0.00028 -0.00035 2.91173 R3 3.13129 0.00185 -0.00078 0.00185 0.00107 3.13236 R4 3.15642 -0.00092 -0.00093 -0.00013 -0.00106 3.15536 R5 2.75985 0.00062 0.00006 0.00023 0.00029 2.76014 R6 2.07015 0.00016 0.00038 -0.00021 0.00017 2.07032 R7 2.06673 -0.00011 -0.00067 0.00027 -0.00040 2.06633 R8 2.87505 -0.00008 -0.00101 0.00037 -0.00064 2.87440 R9 2.07170 -0.00005 -0.00002 0.00004 0.00002 2.07172 R10 2.76606 -0.00022 0.00093 -0.00028 0.00064 2.76670 R11 2.93436 0.00025 0.00143 -0.00058 0.00086 2.93522 R12 2.63687 -0.00046 -0.00028 -0.00037 -0.00066 2.63621 R13 2.06634 0.00006 0.00030 -0.00011 0.00020 2.06654 R14 2.84759 -0.00119 -0.00002 -0.00088 -0.00091 2.84668 R15 2.90748 -0.00020 0.00030 0.00001 0.00030 2.90778 R16 2.55594 -0.00129 0.00101 -0.00085 0.00013 2.55607 R17 2.59788 0.00007 -0.00084 0.00039 -0.00048 2.59740 R18 2.05201 0.00032 0.00009 -0.00026 -0.00017 2.05184 R19 2.50676 -0.00097 0.00077 -0.00008 0.00071 2.50747 R20 2.62688 0.00008 0.00112 -0.00038 0.00077 2.62765 R21 3.88105 -0.00087 0.00201 0.00078 0.00278 3.88383 R22 2.68811 0.00026 -0.00120 0.00070 -0.00050 2.68761 R23 2.64741 0.00055 -0.00029 0.00005 -0.00023 2.64718 R24 2.34052 -0.00055 0.00177 -0.00075 0.00102 2.34154 R25 2.67098 -0.00003 -0.00153 0.00038 -0.00115 2.66983 R26 1.91747 -0.00004 0.00008 -0.00006 0.00003 1.91749 R27 2.61111 0.00010 0.00038 -0.00008 0.00030 2.61140 R28 2.57113 0.00103 -0.00361 0.00152 -0.00209 2.56905 R29 2.48649 -0.00052 0.00081 -0.00054 0.00026 2.48675 R30 1.91208 0.00011 -0.00010 -0.00009 -0.00019 1.91189 R31 1.90849 0.00024 -0.00011 -0.00009 -0.00019 1.90830 R32 2.54565 0.00004 -0.00059 0.00025 -0.00034 2.54531 R33 2.06961 0.00008 0.00042 -0.00009 0.00033 2.06994 R34 2.90145 -0.00033 0.00153 -0.00046 0.00108 2.90253 R35 2.65788 -0.00017 -0.00208 0.00023 -0.00185 2.65603 R36 2.06993 0.00005 0.00013 -0.00015 -0.00002 2.06991 R37 2.06222 0.00001 0.00012 -0.00006 0.00006 2.06229 R38 3.23413 -0.00034 0.00177 -0.00029 0.00148 3.23562 R39 3.93416 0.00001 0.00096 -0.00068 0.00028 3.93444 R40 3.96270 -0.00053 -0.00030 -0.00095 -0.00125 3.96145 R41 3.95704 0.00011 -0.00005 0.00048 0.00043 3.95748 R42 1.92781 0.00015 -0.00084 0.00052 -0.00033 1.92748 R43 1.92883 0.00009 -0.00021 0.00016 -0.00004 1.92878 R44 2.02081 -0.00019 0.00384 -0.00199 0.00185 2.02265 R45 1.92669 0.00039 -0.00024 0.00039 0.00015 1.92684 R46 1.96155 -0.00028 -0.00059 0.00062 0.00002 1.96158 R47 1.93155 -0.00004 0.00025 -0.00016 0.00008 1.93164 R48 1.92701 0.00014 0.00008 0.00006 0.00015 1.92716 R49 2.00026 0.00095 -0.00064 0.00110 0.00046 2.00072 R50 1.92979 -0.00020 -0.00015 -0.00001 -0.00016 1.92963 R51 2.84323 -0.00026 0.00037 -0.00038 -0.00001 2.84322 R52 2.83744 -0.00000 -0.00069 0.00018 -0.00051 2.83693 R53 3.11575 0.00017 -0.00223 0.00071 -0.00153 3.11423 R54 2.68481 -0.00014 0.00019 -0.00025 -0.00006 2.68476 R55 2.07163 0.00002 0.00016 -0.00001 0.00015 2.07178 R56 2.07734 0.00000 -0.00020 0.00006 -0.00014 2.07720 R57 2.06802 0.00007 -0.00033 0.00011 -0.00021 2.06780 R58 2.71149 -0.00032 -0.00044 -0.00045 -0.00089 2.71059 R59 2.06351 0.00009 0.00060 0.00006 0.00066 2.06417 R60 2.07402 -0.00005 -0.00013 -0.00035 -0.00048 2.07353 R61 2.07091 0.00007 0.00090 -0.00005 0.00085 2.07176 A1 2.13268 0.00011 0.00029 0.00015 0.00045 2.13312 A2 1.96960 -0.00012 -0.00031 -0.00051 -0.00082 1.96878 A3 1.93562 -0.00011 -0.00090 0.00054 -0.00035 1.93527 A4 1.81766 0.00026 0.00033 -0.00065 -0.00032 1.81734 A5 1.79423 -0.00010 -0.00314 0.00053 -0.00261 1.79162 A6 1.77365 -0.00007 0.00440 -0.00005 0.00435 1.77801 A7 2.01785 0.00090 -0.00122 0.00135 0.00013 2.01798 A8 1.88963 0.00023 0.00039 0.00096 0.00135 1.89099 A9 1.90416 0.00084 -0.00013 0.00027 0.00014 1.90430 A10 2.00203 -0.00132 -0.00047 -0.00097 -0.00145 2.00058 A11 1.90407 -0.00025 0.00049 -0.00100 -0.00051 1.90355 A12 1.88853 0.00016 -0.00129 0.00129 -0.00000 1.88852 A13 1.87374 0.00036 0.00106 -0.00059 0.00047 1.87421 A14 1.84138 0.00017 0.00102 -0.00004 0.00099 1.84237 A15 1.95291 -0.00120 -0.00321 0.00117 -0.00205 1.95086 A16 2.07419 0.00083 -0.00053 0.00018 -0.00036 2.07383 A17 1.85617 0.00023 0.00284 -0.00166 0.00118 1.85736 A18 1.87797 -0.00040 -0.00131 0.00001 -0.00130 1.87667 A19 1.84943 0.00034 0.00163 0.00005 0.00169 1.85112 A20 1.95155 -0.00047 0.00095 -0.00064 0.00031 1.95186 A21 1.95208 -0.00023 0.00011 -0.00031 -0.00020 1.95188 A22 1.84187 -0.00020 0.00162 -0.00034 0.00128 1.84316 A23 1.88883 0.00050 0.00123 0.00023 0.00148 1.89030 A24 1.83873 0.00110 -0.00253 0.00120 -0.00133 1.83740 A25 1.99593 0.00016 -0.00022 -0.00015 -0.00037 1.99556 A26 1.94052 -0.00139 -0.00015 -0.00066 -0.00082 1.93969 A27 2.06920 -0.00215 0.00505 -0.00138 0.00374 2.07293 A28 2.29939 0.00190 -0.00477 0.00039 -0.00434 2.29505 A29 1.86807 0.00033 -0.00026 0.00019 -0.00005 1.86802 A30 2.12370 -0.00011 -0.00176 -0.00027 -0.00203 2.12167 A31 1.96327 0.00032 0.00096 -0.00032 0.00066 1.96393 A32 2.18576 -0.00015 -0.00032 0.00093 0.00060 2.18636 A33 1.84447 0.00017 -0.00184 0.00054 -0.00132 1.84315 A34 1.99768 -0.00168 -0.00296 0.00074 -0.00234 1.99534 A35 2.42271 0.00154 0.00129 -0.00133 -0.00013 2.42257 A36 2.29178 0.00057 0.00087 0.00021 0.00098 2.29276 A37 1.89296 -0.00036 0.00118 -0.00040 0.00078 1.89375 A38 2.08758 -0.00019 0.00021 -0.00018 -0.00004 2.08754 A39 2.25680 -0.00003 -0.00079 0.00037 -0.00043 2.25637 A40 1.92903 -0.00013 0.00159 -0.00055 0.00106 1.93009 A41 2.09661 0.00016 -0.00095 0.00028 -0.00068 2.09593 A42 1.99318 -0.00003 -0.00079 0.00034 -0.00046 1.99271 A43 2.18788 0.00016 -0.00027 0.00021 -0.00007 2.18781 A44 2.10129 -0.00013 0.00135 -0.00060 0.00074 2.10203 A45 2.04715 -0.00023 0.00139 -0.00086 0.00053 2.04767 A46 2.15094 0.00016 -0.00084 0.00035 -0.00051 2.15043 A47 2.08469 0.00007 -0.00041 0.00043 0.00002 2.08471 A48 2.00109 0.00020 0.00463 -0.00043 0.00406 2.00514 A49 2.10078 0.00005 0.00580 -0.00103 0.00462 2.10541 A50 2.02419 -0.00019 0.00363 -0.00023 0.00323 2.02742 A51 1.98641 -0.00009 0.00084 -0.00037 0.00047 1.98687 A52 1.85567 -0.00045 0.00003 -0.00011 -0.00008 1.85559 A53 2.21154 0.00035 0.00028 -0.00016 0.00011 2.21165 A54 2.21581 0.00010 -0.00031 0.00032 0.00002 2.21583 A55 1.93489 0.00017 -0.00245 0.00071 -0.00176 1.93314 A56 1.81412 -0.00026 0.00147 -0.00035 0.00114 1.81526 A57 1.94055 -0.00007 0.00125 -0.00083 0.00042 1.94097 A58 1.96584 -0.00014 -0.00271 0.00122 -0.00150 1.96434 A59 1.93269 -0.00005 0.00030 -0.00001 0.00029 1.93298 A60 1.87204 0.00034 0.00237 -0.00081 0.00154 1.87359 A61 1.81613 -0.00004 0.00308 -0.00078 0.00231 1.81844 A62 1.92886 -0.00012 -0.00021 0.00034 0.00012 1.92898 A63 1.96428 -0.00000 -0.00074 -0.00036 -0.00111 1.96316 A64 1.93535 -0.00020 0.00148 -0.00045 0.00103 1.93637 A65 1.92713 0.00031 -0.00219 0.00071 -0.00148 1.92565 A66 1.89204 0.00005 -0.00126 0.00049 -0.00076 1.89128 A67 1.98542 0.00007 0.00109 -0.00017 0.00093 1.98634 A68 1.56164 -0.00149 0.00184 -0.00166 0.00019 1.56183 A69 1.56293 0.00105 0.00308 0.00068 0.00375 1.56668 A70 1.49659 0.00066 -0.00206 0.00165 -0.00039 1.49620 A71 1.66669 -0.00022 -0.00305 0.00011 -0.00296 1.66373 A72 1.97540 0.00003 0.00585 -0.00141 0.00445 1.97985 A73 1.98231 -0.00062 -0.00464 0.00034 -0.00430 1.97801 A74 1.78284 0.00141 -0.00179 0.00127 -0.00054 1.78230 A75 1.86777 0.00021 0.00198 -0.00144 0.00057 1.86834 A76 1.93507 -0.00092 0.00092 0.00014 0.00104 1.93610 A77 1.92066 -0.00015 -0.00263 0.00133 -0.00133 1.91934 A78 1.99161 0.00050 -0.00457 0.00085 -0.00371 1.98790 A79 1.86361 0.00017 0.00087 0.00073 0.00158 1.86519 A80 1.93298 -0.00027 0.00675 -0.00175 0.00501 1.93798 A81 1.89011 -0.00048 -0.00088 -0.00157 -0.00246 1.88764 A82 1.88225 -0.00015 -0.00005 -0.00022 -0.00024 1.88201 A83 1.90141 0.00023 -0.00228 0.00207 -0.00024 1.90117 A84 1.99432 0.00045 -0.00322 0.00080 -0.00243 1.99189 A85 1.72846 0.00030 0.00199 0.00084 0.00283 1.73130 A86 2.05072 -0.00051 0.00297 -0.00125 0.00172 2.05244 A87 1.88237 -0.00023 -0.00608 0.00044 -0.00564 1.87672 A88 1.87696 -0.00003 0.00065 0.00009 0.00073 1.87769 A89 1.92014 0.00004 0.00313 -0.00083 0.00231 1.92245 A90 1.87845 -0.00020 -0.00198 0.00015 -0.00184 1.87662 A91 1.84288 0.00001 -0.00082 0.00040 -0.00042 1.84245 A92 1.65549 0.00015 0.00290 0.00022 0.00312 1.65861 A93 2.13801 0.00037 0.00098 0.00072 0.00170 2.13971 A94 1.92431 -0.00002 0.00058 -0.00015 0.00044 1.92474 A95 1.95679 -0.00035 -0.00135 -0.00131 -0.00266 1.95413 A96 2.06533 -0.00012 0.00486 -0.00089 0.00397 2.06931 A97 1.87207 0.00003 0.00045 0.00012 0.00057 1.87264 A98 1.93996 0.00005 -0.00142 0.00021 -0.00121 1.93875 A99 1.94161 0.00011 -0.00004 0.00044 0.00040 1.94201 A100 1.89298 -0.00002 -0.00010 0.00014 0.00005 1.89303 A101 1.92054 -0.00004 0.00085 -0.00039 0.00047 1.92100 A102 1.89613 -0.00012 0.00027 -0.00053 -0.00026 1.89587 A103 2.08457 -0.00030 0.00346 -0.00231 0.00115 2.08572 A104 1.93378 -0.00012 -0.00291 -0.00028 -0.00319 1.93059 A105 1.90605 -0.00051 -0.00663 -0.00142 -0.00805 1.89800 A106 1.90004 0.00047 0.00923 0.00048 0.00972 1.90976 A107 1.89969 0.00033 0.00270 0.00173 0.00442 1.90411 A108 1.92123 -0.00018 -0.00157 -0.00068 -0.00225 1.91898 A109 1.90275 0.00000 -0.00090 0.00016 -0.00072 1.90202 A110 3.22962 0.00083 0.00003 0.00079 0.00079 3.23041 A111 3.16328 0.00044 -0.00511 0.00175 -0.00335 3.15993 A112 2.86400 -0.00020 0.00336 -0.00140 0.00193 2.86593 A113 3.12762 0.00008 -0.00027 -0.00248 -0.00275 3.12487 D1 0.68785 0.00016 -0.02550 0.00384 -0.02166 0.66618 D2 3.03743 0.00043 -0.02507 0.00309 -0.02198 3.01546 D3 -1.38582 0.00037 -0.02691 0.00346 -0.02345 -1.40927 D4 -0.18175 0.00003 -0.05143 0.00355 -0.04788 -0.22963 D5 -2.48896 0.00004 -0.04896 0.00263 -0.04633 -2.53529 D6 1.91603 -0.00020 -0.04973 0.00318 -0.04655 1.86948 D7 0.86042 0.00013 0.00358 -0.00183 0.00174 0.86216 D8 -1.20975 -0.00018 0.00284 -0.00133 0.00150 -1.20825 D9 2.97109 -0.00037 0.00189 -0.00011 0.00178 2.97287 D10 -3.09594 0.00063 -0.00184 -0.00069 -0.00253 -3.09847 D11 -1.08471 0.00041 0.00053 -0.00210 -0.00157 -1.08628 D12 1.08013 0.00048 -0.00061 -0.00078 -0.00139 1.07874 D13 -0.98465 0.00017 -0.00260 0.00085 -0.00175 -0.98641 D14 1.02657 -0.00006 -0.00023 -0.00056 -0.00080 1.02578 D15 -3.09177 0.00001 -0.00137 0.00076 -0.00061 -3.09238 D16 1.06819 0.00015 -0.00214 0.00003 -0.00211 1.06609 D17 3.07942 -0.00007 0.00024 -0.00138 -0.00115 3.07827 D18 -1.03893 -0.00000 -0.00090 -0.00006 -0.00096 -1.03989 D19 2.16539 0.00031 0.00532 -0.00065 0.00467 2.17006 D20 -2.11563 0.00004 0.00656 -0.00107 0.00548 -2.11014 D21 -0.12054 -0.00016 0.00708 -0.00177 0.00531 -0.11523 D22 0.24379 0.00051 -0.01550 0.00284 -0.01266 0.23113 D23 -1.87263 0.00074 -0.01187 0.00123 -0.01064 -1.88327 D24 2.40181 0.00052 -0.01599 0.00274 -0.01325 2.38855 D25 -1.84464 0.00004 -0.01544 0.00277 -0.01267 -1.85731 D26 2.32213 0.00027 -0.01181 0.00116 -0.01065 2.31148 D27 0.31337 0.00005 -0.01593 0.00267 -0.01326 0.30011 D28 2.45848 -0.00020 -0.01887 0.00464 -0.01423 2.44425 D29 0.34206 0.00003 -0.01523 0.00302 -0.01221 0.32985 D30 -1.66669 -0.00019 -0.01936 0.00454 -0.01483 -1.68151 D31 2.05773 0.00060 0.00471 -0.00045 0.00426 2.06199 D32 -2.23500 0.00167 0.00269 0.00062 0.00331 -2.23169 D33 -0.15631 0.00020 0.00399 -0.00021 0.00378 -0.15253 D34 0.95545 0.00013 0.00887 0.00022 0.00908 0.96453 D35 -1.81699 -0.00006 0.00802 0.00333 0.01137 -1.80562 D36 3.02326 0.00028 0.00858 0.00027 0.00883 3.03209 D37 0.25082 0.00009 0.00773 0.00338 0.01111 0.26194 D38 -1.08859 0.00037 0.00655 0.00047 0.00701 -1.08158 D39 2.42217 0.00017 0.00570 0.00359 0.00929 2.43146 D40 0.36838 -0.00011 -0.01336 0.00208 -0.01129 0.35709 D41 -1.71005 0.00022 -0.01675 0.00288 -0.01387 -1.72393 D42 2.45506 0.00024 -0.01447 0.00226 -0.01222 2.44284 D43 -1.82002 -0.00031 -0.01432 0.00241 -0.01192 -1.83194 D44 2.38473 0.00002 -0.01771 0.00321 -0.01450 2.37023 D45 0.26665 0.00004 -0.01543 0.00259 -0.01284 0.25381 D46 2.38357 -0.00082 -0.01077 0.00144 -0.00933 2.37425 D47 0.30514 -0.00050 -0.01416 0.00225 -0.01191 0.29323 D48 -1.81293 -0.00047 -0.01188 0.00162 -0.01026 -1.82319 D49 0.11302 -0.00038 -0.00325 0.00061 -0.00267 0.11034 D50 -2.88131 -0.00078 0.00448 -0.00189 0.00254 -2.87876 D51 2.96918 0.00024 -0.00389 -0.00167 -0.00554 2.96364 D52 -0.02515 -0.00017 0.00385 -0.00417 -0.00032 -0.02547 D53 2.81945 -0.00018 -0.00310 0.00117 -0.00197 2.81748 D54 -0.30395 -0.00022 -0.00328 -0.00159 -0.00489 -0.30885 D55 0.01573 0.00009 -0.00490 0.00428 -0.00062 0.01510 D56 -3.10768 0.00005 -0.00508 0.00152 -0.00355 -3.11123 D57 0.02337 0.00016 -0.00111 0.00221 0.00111 0.02448 D58 2.99968 0.00049 -0.01678 0.00182 -0.01494 2.98474 D59 -2.96474 -0.00027 0.00710 -0.00027 0.00681 -2.95792 D60 0.01157 0.00006 -0.00857 -0.00066 -0.00923 0.00234 D61 2.96636 -0.00006 0.01410 -0.00221 0.01189 2.97824 D62 -0.01250 -0.00008 -0.00205 0.00060 -0.00146 -0.01396 D63 0.05420 0.00007 0.03666 -0.00210 0.03462 0.08882 D64 -2.92466 0.00004 0.02051 0.00072 0.02127 -2.90339 D65 0.88307 0.00013 -0.01161 0.00402 -0.00758 0.87549 D66 -2.27786 0.00008 -0.01040 0.00113 -0.00927 -2.28714 D67 -2.50146 0.00020 -0.03534 0.00385 -0.03152 -2.53298 D68 0.62080 0.00015 -0.03413 0.00097 -0.03322 0.58758 D69 -1.93004 0.00001 0.00432 0.00416 0.00844 -1.92161 D70 -0.00442 -0.00009 -0.00163 0.00489 0.00323 -0.00119 D71 2.00742 -0.00026 0.00615 0.00387 0.00998 2.01739 D72 0.82674 -0.00001 -0.02263 0.00385 -0.01873 0.80802 D73 2.75237 -0.00012 -0.02858 0.00458 -0.02394 2.72843 D74 -1.51898 -0.00029 -0.02080 0.00356 -0.01719 -1.53617 D75 -0.00570 -0.00002 -0.01218 0.00403 -0.00814 -0.01385 D76 -3.10497 0.00005 -0.00806 0.00119 -0.00687 -3.11184 D77 2.95819 0.00000 0.00555 0.00095 0.00650 2.96469 D78 -0.14108 0.00007 0.00968 -0.00190 0.00778 -0.13330 D79 -0.00212 -0.00000 0.00434 -0.00305 0.00130 -0.00082 D80 3.12123 0.00004 0.00453 -0.00029 0.00424 3.12546 D81 -3.00327 -0.00011 -0.00966 -0.00067 -0.01031 -3.01358 D82 0.12008 -0.00007 -0.00948 0.00209 -0.00738 0.11270 D83 -3.08928 -0.00001 -0.00014 0.00041 0.00026 -3.08901 D84 0.09626 -0.00001 -0.00742 0.00187 -0.00555 0.09071 D85 0.09018 0.00006 0.00355 -0.00214 0.00140 0.09158 D86 -3.00747 0.00006 -0.00373 -0.00068 -0.00441 -3.01187 D87 -3.11897 0.00003 -0.00125 0.00151 0.00027 -3.11870 D88 -0.00839 -0.00001 0.00341 -0.00173 0.00168 -0.00671 D89 0.06910 0.00003 -0.00888 0.00303 -0.00586 0.06324 D90 -3.10351 -0.00002 -0.00423 -0.00021 -0.00444 -3.10796 D91 -2.98503 -0.00004 -0.00425 -0.00045 -0.00474 -2.98976 D92 -0.43961 0.00000 0.02045 -0.00339 0.01710 -0.42251 D93 0.18636 0.00000 -0.00871 0.00266 -0.00609 0.18027 D94 2.73178 0.00004 0.01599 -0.00028 0.01575 2.74753 D95 -0.03391 0.00000 -0.00118 0.00135 0.00017 -0.03375 D96 3.07602 -0.00005 0.00361 -0.00198 0.00162 3.07764 D97 3.09717 0.00007 0.00463 0.00167 0.00629 3.10345 D98 -0.02258 0.00002 0.00441 -0.00164 0.00278 -0.01981 D99 -0.42190 0.00020 0.01704 -0.00291 0.01412 -0.40778 D100 1.65210 -0.00006 0.01929 -0.00318 0.01610 1.66821 D101 -2.53362 0.00007 0.01725 -0.00239 0.01485 -2.51877 D102 -2.51750 0.00023 0.02051 -0.00419 0.01631 -2.50118 D103 -0.44349 -0.00004 0.02276 -0.00447 0.01830 -0.42519 D104 1.65397 0.00010 0.02072 -0.00367 0.01704 1.67101 D105 1.63484 0.00015 0.02023 -0.00439 0.01584 1.65068 D106 -2.57434 -0.00012 0.02248 -0.00466 0.01782 -2.55652 D107 -0.47688 0.00002 0.02044 -0.00387 0.01657 -0.46031 D108 -1.12770 -0.00013 0.00454 0.00152 0.00608 -1.12162 D109 1.03157 0.00001 0.00249 0.00184 0.00432 1.03589 D110 -3.10021 0.00002 0.00086 0.00280 0.00366 -3.09655 D111 1.68847 0.00031 -0.00183 0.00466 0.00283 1.69130 D112 -0.62185 -0.00002 -0.00116 0.00340 0.00223 -0.61961 D113 -2.62163 0.00030 -0.00055 0.00462 0.00407 -2.61756 D114 0.18364 0.00024 -0.00246 0.00135 -0.00109 0.18255 D115 2.31802 0.00006 0.00121 -0.00143 -0.00020 2.31782 D116 -1.89767 0.00045 -0.00528 0.00110 -0.00417 -1.90184 D117 3.04645 0.00002 0.00087 -0.00027 0.00059 3.04703 D118 -1.10236 -0.00016 0.00454 -0.00305 0.00148 -1.10088 D119 0.96513 0.00024 -0.00196 -0.00052 -0.00249 0.96264 D120 -2.70655 0.00013 0.01363 0.00241 0.01603 -2.69052 D121 -0.62421 -0.00005 0.01047 0.00058 0.01105 -0.61316 D122 1.43952 0.00005 0.01329 0.00239 0.01571 1.45523 D123 -0.58113 -0.00011 0.01833 -0.00149 0.01681 -0.56433 D124 1.50121 -0.00029 0.01518 -0.00332 0.01184 1.51304 D125 -2.71825 -0.00018 0.01800 -0.00151 0.01649 -2.70176 D126 1.49306 0.00041 0.01028 0.00164 0.01190 1.50496 D127 -2.70779 0.00023 0.00713 -0.00020 0.00692 -2.70086 D128 -0.64406 0.00033 0.00995 0.00161 0.01158 -0.63248 D129 -2.89869 -0.00012 0.01662 -0.00014 0.01648 -2.88221 D130 -0.81106 -0.00030 0.01337 -0.00110 0.01226 -0.79880 D131 1.25675 -0.00007 0.01484 0.00086 0.01568 1.27243 D132 0.52049 0.00009 0.01326 0.00125 0.01455 0.53504 D133 2.60812 -0.00009 0.01001 0.00030 0.01033 2.61845 D134 -1.60725 0.00013 0.01148 0.00225 0.01375 -1.59350 D135 -2.90815 0.00018 0.01681 0.00006 0.01687 -2.89128 D136 -0.91253 0.00026 0.00967 0.00135 0.01101 -0.90152 D137 1.15150 0.00027 0.01622 0.00034 0.01655 1.16805 D138 0.24742 0.00010 0.01708 0.00255 0.01962 0.26704 D139 2.24304 0.00018 0.00995 0.00383 0.01376 2.25680 D140 -1.97612 0.00019 0.01649 0.00282 0.01930 -1.95682 D141 -2.31205 0.00008 0.04807 -0.00392 0.04415 -2.26790 D142 -0.37805 -0.00007 0.04728 -0.00370 0.04358 -0.33447 D143 2.06867 0.00009 0.04795 -0.00416 0.04380 2.11247 D144 2.80333 0.00001 -0.02688 0.00242 -0.02446 2.77886 D145 -1.41324 0.00003 -0.02752 0.00278 -0.02474 -1.43798 D146 0.70223 -0.00002 -0.02818 0.00255 -0.02563 0.67659 D147 -0.03443 0.00025 0.15235 0.00923 0.16157 0.12713 D148 2.05790 0.00026 0.14964 0.01029 0.15996 2.21786 D149 -2.14958 0.00024 0.15012 0.00994 0.16005 -1.98953 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.309163 0.001800 NO RMS Displacement 0.035517 0.001200 NO Predicted change in Energy=-3.797868D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:41:18 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.087063 14.212939 -0.070580 2 8 0 21.383877 13.841936 -0.687994 3 8 0 19.547207 13.511623 1.190707 4 8 0 19.985705 15.827705 0.289709 5 6 0 20.592366 16.731443 -0.684245 6 1 0 20.229716 16.457795 -1.681176 7 1 0 21.678947 16.612714 -0.654399 8 6 0 20.289734 18.204571 -0.456305 9 1 0 20.772554 18.735637 -1.285002 10 8 0 18.857162 18.487473 -0.562200 11 6 0 18.364520 19.107664 0.586172 12 1 0 17.968314 20.104199 0.372097 13 7 0 17.172723 18.289186 1.009195 14 6 0 17.334863 16.962580 1.217504 15 1 0 18.315749 16.498036 1.185954 16 7 0 16.179968 16.311289 1.269323 17 6 0 15.198726 17.271782 1.050018 18 6 0 13.800385 17.151399 0.820096 19 8 0 13.102734 16.130114 0.745217 20 7 0 13.220023 18.422494 0.611420 21 1 0 12.212846 18.404468 0.489469 22 6 0 13.914500 19.614049 0.524620 23 7 0 13.187049 20.748849 0.347891 24 1 0 13.732545 21.578028 0.151701 25 1 0 12.268269 20.711263 -0.069465 26 7 0 15.223097 19.695436 0.636974 27 6 0 15.822581 18.515221 0.885776 28 6 0 20.762770 18.870498 0.864818 29 1 0 21.477899 18.227597 1.389310 30 6 0 19.465832 19.080442 1.660447 31 1 0 19.298419 18.255386 2.361192 32 1 0 19.516512 20.010111 2.229758 33 8 0 21.317103 20.139524 0.624492 34 78 0 16.362715 14.264320 1.291832 35 7 0 17.747405 14.423699 2.838448 36 7 0 14.933686 14.128613 -0.235901 37 7 0 17.080325 12.310513 1.060808 38 1 0 16.803160 11.865318 0.186171 39 1 0 18.116850 12.517174 0.998943 40 1 0 16.898334 11.647400 1.815687 41 1 0 14.555972 13.190501 -0.366061 42 1 0 14.151560 14.758645 0.026446 43 1 0 15.321931 14.436541 -1.129935 44 1 0 17.804053 15.360753 3.237297 45 1 0 17.567327 13.780410 3.610144 46 1 0 18.662194 14.160508 2.349033 47 15 0 22.744981 20.102539 -0.319687 48 8 0 22.352747 20.381208 -1.745247 49 8 0 23.467028 18.851972 0.090745 50 8 0 23.405563 21.448406 0.364498 51 6 0 23.896321 22.472978 -0.488631 52 1 0 23.937518 23.396258 0.101132 53 1 0 24.910644 22.240555 -0.842731 54 1 0 23.245922 22.611307 -1.357651 55 8 0 18.834386 14.024397 -1.158372 56 6 0 19.129169 13.835043 -2.549310 57 1 0 20.203798 13.711801 -2.701377 58 1 0 18.611240 12.933517 -2.900019 59 1 0 18.767312 14.698686 -3.119500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1261856 0.0613269 0.0451436 Leave Link 202 at Mon Dec 8 19:41:18 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4712.3219414485 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:41:18 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= 19306 NPrTT= 120500 LenC2= 15287 LenP2D= 50767. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.45D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:41:19 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:41:19 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.004273 -0.000562 0.032689 Rot= 1.000000 0.000520 0.000041 0.000089 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31119281008 Leave Link 401 at Mon Dec 8 19:41:20 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46752323457 DIIS: error= 2.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46752323457 IErMin= 1 ErrMin= 2.39D-03 ErrMax= 2.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-03 BMatP= 3.37D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.953 Goal= None Shift= 0.000 GapD= 1.953 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.74D-04 MaxDP=1.36D-02 OVMax= 1.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 1.00D+00 E= -2465.47395025209 Delta-E= -0.006427017522 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47395025209 IErMin= 2 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 3.37D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.798D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.796D-01 0.108D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=2.02D-03 DE=-6.43D-03 OVMax= 2.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-05 CP: 1.00D+00 1.10D+00 E= -2465.47399803371 Delta-E= -0.000047781626 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47399803371 IErMin= 3 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 3.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.497D-01 0.624D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.496D-01 0.623D+00 0.427D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=9.37D-04 DE=-4.78D-05 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.95D-06 CP: 1.00D+00 1.11D+00 5.92D-01 E= -2465.47402194390 Delta-E= -0.000023910186 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47402194390 IErMin= 4 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 3.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.124D+00 0.243D+00 0.644D+00 Coeff: -0.107D-01 0.124D+00 0.243D+00 0.644D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=3.34D-04 DE=-2.39D-05 OVMax= 5.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 1.11D+00 6.81D-01 7.48D-01 E= -2465.47402416786 Delta-E= -0.000002223959 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47402416786 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.306D-01 0.117D+00 0.392D+00 0.463D+00 Coeff: -0.299D-02 0.306D-01 0.117D+00 0.392D+00 0.463D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.26D-04 DE=-2.22D-06 OVMax= 2.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 1.11D+00 6.79D-01 8.09D-01 5.45D-01 E= -2465.47402454616 Delta-E= -0.000000378295 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47402454616 IErMin= 6 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 4.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-04-0.311D-02 0.311D-01 0.132D+00 0.288D+00 0.552D+00 Coeff: -0.338D-04-0.311D-02 0.311D-01 0.132D+00 0.288D+00 0.552D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=3.97D-05 DE=-3.78D-07 OVMax= 8.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.11D+00 6.86D-01 8.09D-01 6.27D-01 CP: 5.63D-01 E= -2465.47402459392 Delta-E= -0.000000047766 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47402459392 IErMin= 7 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 5.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.475D-02 0.781D-02 0.417D-01 0.127D+00 0.328D+00 Coeff-Com: 0.500D+00 Coeff: 0.248D-03-0.475D-02 0.781D-02 0.417D-01 0.127D+00 0.328D+00 Coeff: 0.500D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=7.55D-06 DE=-4.78D-08 OVMax= 1.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.11D+00 6.86D-01 8.12D-01 6.27D-01 CP: 6.40D-01 6.30D-01 E= -2465.47402459887 Delta-E= -0.000000004944 Rises=F Damp=F DIIS: error= 6.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47402459887 IErMin= 8 ErrMin= 6.35D-07 ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 5.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.229D-02 0.177D-02 0.118D-01 0.443D-01 0.128D+00 Coeff-Com: 0.256D+00 0.560D+00 Coeff: 0.134D-03-0.229D-02 0.177D-02 0.118D-01 0.443D-01 0.128D+00 Coeff: 0.256D+00 0.560D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=3.88D-06 DE=-4.94D-09 OVMax= 3.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.11D+00 6.86D-01 8.12D-01 6.32D-01 CP: 6.46D-01 6.81D-01 8.01D-01 E= -2465.47402459904 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47402459904 IErMin= 9 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-04-0.547D-03-0.280D-03-0.125D-03 0.443D-02 0.196D-01 Coeff-Com: 0.664D-01 0.337D+00 0.573D+00 Coeff: 0.375D-04-0.547D-03-0.280D-03-0.125D-03 0.443D-02 0.196D-01 Coeff: 0.664D-01 0.337D+00 0.573D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.80D-06 DE=-1.72D-10 OVMax= 2.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.11D+00 6.86D-01 8.12D-01 6.32D-01 CP: 6.51D-01 6.93D-01 9.16D-01 7.56D-01 E= -2465.47402459903 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47402459904 IErMin=10 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 6.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05 0.326D-04-0.457D-03-0.195D-02-0.431D-02-0.849D-02 Coeff-Com: -0.496D-03 0.113D+00 0.348D+00 0.555D+00 Coeff: 0.195D-05 0.326D-04-0.457D-03-0.195D-02-0.431D-02-0.849D-02 Coeff: -0.496D-03 0.113D+00 0.348D+00 0.555D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=6.64D-07 DE= 1.09D-11 OVMax= 9.27D-07 SCF Done: E(RB3LYP) = -2465.47402460 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0386 KE= 2.373833727330D+03 PE=-1.519334101927D+04 EE= 5.641711325893D+03 Leave Link 502 at Mon Dec 8 19:41:49 2025, MaxMem= 4026531840 cpu: 677.3 elap: 28.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:41:49 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= 19306 NPrTT= 120500 LenC2= 15287 LenP2D= 50767. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:41:49 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:41:49 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:41:59 2025, MaxMem= 4026531840 cpu: 221.5 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26649037D+01-3.87186379D+00 1.77075732D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000240979 -0.001076803 -0.000661503 2 8 -0.000266461 0.000090039 -0.000013398 3 8 -0.000985472 -0.000476325 0.000198027 4 8 -0.000328844 0.001387729 0.000158493 5 6 0.000187503 0.000118135 -0.000064632 6 1 0.000196951 0.000005372 -0.000138219 7 1 0.000017879 0.000168763 -0.000318186 8 6 -0.000064183 -0.000445706 0.000812740 9 1 -0.000248381 -0.000083071 -0.000107485 10 8 -0.000088297 0.000508914 -0.000291508 11 6 -0.000197961 -0.000410819 0.000444827 12 1 0.000120461 0.000039085 -0.000118470 13 7 0.000217161 -0.000607651 -0.000217987 14 6 0.000097858 0.000515841 -0.000931704 15 1 0.000140066 -0.000152620 0.000068227 16 7 0.001015541 0.000175466 0.000229211 17 6 0.000259239 -0.000781007 0.000362141 18 6 -0.001122972 -0.001028268 -0.000157717 19 8 0.000610372 0.000836621 0.000054707 20 7 0.000010211 0.000234882 0.000101718 21 1 0.000056214 0.000078340 -0.000046882 22 6 0.001434362 -0.001198144 0.000060081 23 7 -0.000643973 0.001019808 0.000152711 24 1 -0.000067048 0.000075105 -0.000091161 25 1 -0.000080115 0.000019228 -0.000137301 26 7 -0.000602679 0.000205976 -0.000002896 27 6 -0.000179018 0.000003272 0.000050385 28 6 -0.000198840 -0.000250684 0.000323357 29 1 0.000091335 0.000064041 -0.000005791 30 6 0.000328989 -0.000169851 0.000045435 31 1 -0.000067164 -0.000037677 -0.000037443 32 1 -0.000096252 0.000040941 -0.000075294 33 8 0.000185079 0.000295496 -0.000605584 34 78 -0.000765400 0.000638883 0.000251379 35 7 -0.000124759 -0.001153941 -0.001242808 36 7 0.000533621 0.000691164 0.000312266 37 7 -0.000620450 0.000095500 -0.000469564 38 1 0.000139224 -0.000166640 -0.000102067 39 1 0.000708427 -0.000108286 0.000246496 40 1 0.000086889 0.000318995 0.000072875 41 1 -0.000598757 -0.000156373 -0.000167287 42 1 -0.000161975 -0.000518512 0.000108936 43 1 0.000327047 -0.000236670 0.000169547 44 1 0.000203692 0.000270242 -0.000027978 45 1 -0.000347325 0.000058737 0.000105806 46 1 0.000602061 0.001302705 0.000896788 47 15 -0.000468980 -0.000224215 -0.000441948 48 8 -0.000046439 0.000142866 0.000342490 49 8 0.000053685 0.000003641 0.000220835 50 8 0.000358180 0.000254171 0.000284877 51 6 -0.000133943 -0.000236034 0.000233142 52 1 0.000003635 0.000035968 -0.000031546 53 1 -0.000003441 0.000021451 -0.000092650 54 1 0.000049993 0.000064460 -0.000103036 55 8 -0.000062512 -0.000848651 0.000309367 56 6 0.000306684 0.000149722 0.000032651 57 1 0.000032244 0.000182419 -0.000008789 58 1 -0.000303953 0.000239452 0.000278676 59 1 0.000260015 0.000014522 -0.000217359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434362 RMS 0.000431806 Leave Link 716 at Mon Dec 8 19:41:59 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003569809 RMS 0.000628643 Search for a local minimum. Step number 50 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62864D-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 DE= -1.08D-04 DEPred=-3.80D-05 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 1.5895D+00 1.0004D+00 Trust test= 2.85D+00 RLast= 3.33D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 ITU= 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00045 0.00120 0.00227 0.00376 0.00539 Eigenvalues --- 0.00599 0.00675 0.00758 0.01033 0.01087 Eigenvalues --- 0.01265 0.01285 0.01384 0.01619 0.01702 Eigenvalues --- 0.01828 0.01881 0.01986 0.02147 0.02281 Eigenvalues --- 0.02373 0.02389 0.02597 0.02796 0.02944 Eigenvalues --- 0.03064 0.03190 0.03352 0.03391 0.03432 Eigenvalues --- 0.03645 0.03684 0.03878 0.03918 0.04318 Eigenvalues --- 0.04387 0.04513 0.04827 0.05185 0.05419 Eigenvalues --- 0.05604 0.05713 0.05980 0.06202 0.06507 Eigenvalues --- 0.06879 0.06981 0.07232 0.07632 0.07989 Eigenvalues --- 0.08642 0.09370 0.09800 0.09968 0.10191 Eigenvalues --- 0.10227 0.10545 0.11712 0.11957 0.12393 Eigenvalues --- 0.12845 0.13511 0.13609 0.14036 0.14412 Eigenvalues --- 0.14977 0.15251 0.15362 0.15514 0.15751 Eigenvalues --- 0.15841 0.15863 0.15935 0.15954 0.15970 Eigenvalues --- 0.15980 0.16012 0.16014 0.16028 0.16042 Eigenvalues --- 0.16072 0.16128 0.16318 0.16605 0.16644 Eigenvalues --- 0.17218 0.17584 0.17664 0.19235 0.19558 Eigenvalues --- 0.19687 0.20390 0.20856 0.21439 0.21756 Eigenvalues --- 0.22191 0.23475 0.23571 0.23939 0.24584 Eigenvalues --- 0.24856 0.24944 0.24978 0.25198 0.25286 Eigenvalues --- 0.25418 0.25572 0.26127 0.27076 0.27844 Eigenvalues --- 0.27943 0.28855 0.29954 0.31693 0.32848 Eigenvalues --- 0.33207 0.33750 0.33925 0.34182 0.34208 Eigenvalues --- 0.34290 0.34304 0.34350 0.34392 0.34439 Eigenvalues --- 0.34460 0.34617 0.34686 0.34750 0.34930 Eigenvalues --- 0.35070 0.35746 0.36165 0.36821 0.37686 Eigenvalues --- 0.38823 0.40581 0.41096 0.41672 0.42808 Eigenvalues --- 0.42906 0.43276 0.43407 0.43481 0.43596 Eigenvalues --- 0.43666 0.43748 0.43899 0.43990 0.44301 Eigenvalues --- 0.44670 0.46041 0.47130 0.48369 0.49769 Eigenvalues --- 0.50843 0.51695 0.53243 0.54391 0.57772 Eigenvalues --- 0.61430 0.62841 0.65309 0.66336 0.66657 Eigenvalues --- 0.69502 0.75041 0.93565 1.65671 4.00025 Eigenvalues --- 23.63167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 RFO step: Lambda=-1.92474188D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.08D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1811730213D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 6.08D-06 Info= 0 Equed=N FErr= 1.72D-11 BErr= 9.28D-17 Old DIIS coefficients: 2.79578 -2.15655 0.25469 -0.30812 0.19626 Old DIIS coefficients: 0.23684 -0.01890 DidBck=F Rises=F RFO-DIIS coefs: 2.65712 -2.00000 0.24206 -0.29284 0.18653 RFO-DIIS coefs: 0.22509 -0.01797 Iteration 1 RMS(Cart)= 0.03711922 RMS(Int)= 0.00285271 Iteration 2 RMS(Cart)= 0.00359059 RMS(Int)= 0.00004083 Iteration 3 RMS(Cart)= 0.00003585 RMS(Int)= 0.00003341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003341 ITry= 1 IFail=0 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80328 -0.00025 -0.00042 -0.00017 -0.00059 2.80269 R2 2.91173 0.00072 -0.00001 0.00035 0.00034 2.91207 R3 3.13236 0.00165 0.00490 0.00139 0.00628 3.13864 R4 3.15536 -0.00041 -0.00418 0.00018 -0.00400 3.15135 R5 2.76014 0.00072 0.00016 -0.00004 0.00012 2.76026 R6 2.07032 0.00006 0.00055 -0.00033 0.00021 2.07054 R7 2.06633 -0.00001 -0.00055 0.00032 -0.00023 2.06610 R8 2.87440 -0.00003 -0.00098 -0.00005 -0.00103 2.87337 R9 2.07172 -0.00007 -0.00013 -0.00012 -0.00025 2.07146 R10 2.76670 -0.00058 0.00107 -0.00004 0.00100 2.76769 R11 2.93522 0.00048 0.00094 -0.00049 0.00048 2.93570 R12 2.63621 -0.00058 -0.00053 -0.00009 -0.00068 2.63554 R13 2.06654 0.00002 0.00032 -0.00019 0.00013 2.06667 R14 2.84668 -0.00122 -0.00283 0.00049 -0.00234 2.84434 R15 2.90778 -0.00029 0.00047 0.00072 0.00119 2.90898 R16 2.55607 -0.00172 -0.00067 -0.00034 -0.00104 2.55503 R17 2.59740 0.00023 -0.00071 0.00064 -0.00008 2.59732 R18 2.05184 0.00019 0.00056 -0.00040 0.00017 2.05201 R19 2.50747 -0.00164 0.00113 -0.00069 0.00043 2.50790 R20 2.62765 0.00013 0.00061 -0.00055 0.00008 2.62774 R21 3.88383 -0.00103 0.00168 -0.00336 -0.00168 3.88215 R22 2.68761 0.00036 0.00018 0.00065 0.00084 2.68845 R23 2.64718 0.00088 -0.00000 -0.00008 -0.00005 2.64712 R24 2.34154 -0.00104 0.00074 -0.00094 -0.00019 2.34135 R25 2.66983 0.00027 -0.00166 0.00078 -0.00088 2.66895 R26 1.91749 -0.00005 -0.00002 -0.00007 -0.00009 1.91740 R27 2.61140 0.00010 0.00039 -0.00000 0.00038 2.61178 R28 2.56905 0.00136 -0.00086 0.00158 0.00072 2.56976 R29 2.48675 -0.00055 -0.00060 -0.00067 -0.00128 2.48547 R30 1.91189 0.00004 0.00001 -0.00005 -0.00004 1.91185 R31 1.90830 0.00013 0.00022 -0.00007 0.00015 1.90845 R32 2.54531 0.00007 -0.00025 0.00031 0.00007 2.54538 R33 2.06994 0.00002 0.00049 -0.00017 0.00031 2.07025 R34 2.90253 -0.00036 0.00008 0.00013 0.00025 2.90278 R35 2.65603 0.00036 -0.00252 0.00133 -0.00119 2.65485 R36 2.06991 0.00001 0.00003 -0.00010 -0.00007 2.06984 R37 2.06229 -0.00001 0.00013 -0.00013 -0.00001 2.06228 R38 3.23562 -0.00039 0.00085 -0.00017 0.00068 3.23629 R39 3.93444 0.00006 -0.00076 -0.00029 -0.00105 3.93339 R40 3.96145 -0.00036 -0.00402 0.00016 -0.00386 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0.00004 0.01402 0.00290 0.01691 -1.90469 D70 -0.00119 0.00007 0.00664 0.00533 0.01201 0.01081 D71 2.01739 -0.00028 0.01172 0.00187 0.01358 2.03097 D72 0.80802 -0.00000 -0.01536 0.00190 -0.01355 0.79447 D73 2.72843 0.00002 -0.02274 0.00432 -0.01846 2.70998 D74 -1.53617 -0.00033 -0.01767 0.00086 -0.01688 -1.55305 D75 -0.01385 0.00001 -0.01144 -0.00113 -0.01258 -0.02642 D76 -3.11184 0.00005 -0.00929 -0.00140 -0.01070 -3.12254 D77 2.96469 0.00003 0.00835 -0.00194 0.00642 2.97110 D78 -0.13330 0.00007 0.01050 -0.00221 0.00829 -0.12501 D79 -0.00082 0.00012 0.00149 0.00265 0.00412 0.00330 D80 3.12546 0.00004 0.00641 0.00195 0.00833 3.13379 D81 -3.01358 0.00000 -0.01429 0.00328 -0.01100 -3.02458 D82 0.11270 -0.00008 -0.00937 0.00258 -0.00679 0.10591 D83 -3.08901 -0.00002 0.00152 -0.00154 -0.00001 -3.08902 D84 0.09071 0.00003 -0.00780 0.00101 -0.00679 0.08393 D85 0.09158 0.00001 0.00347 -0.00177 0.00170 0.09328 D86 -3.01187 0.00006 -0.00585 0.00078 -0.00508 -3.01695 D87 -3.11870 0.00000 0.00207 -0.00105 0.00102 -3.11769 D88 -0.00671 -0.00003 0.00242 0.00033 0.00276 -0.00395 D89 0.06324 0.00005 -0.00778 0.00162 -0.00616 0.05708 D90 -3.10796 0.00002 -0.00742 0.00301 -0.00442 -3.11237 D91 -2.98976 0.00003 -0.00643 0.00372 -0.00270 -2.99246 D92 -0.42251 -0.00007 0.01449 -0.00343 0.01104 -0.41146 D93 0.18027 0.00006 -0.00676 0.00238 -0.00436 0.17591 D94 2.74753 -0.00004 0.01416 -0.00477 0.00938 2.75691 D95 -0.03375 -0.00002 0.00056 -0.00041 0.00015 -0.03360 D96 3.07764 -0.00005 0.00091 0.00100 0.00191 3.07955 D97 3.10345 -0.00005 0.00889 -0.00190 0.00699 3.11044 D98 -0.01981 0.00006 0.00300 -0.00105 0.00195 -0.01785 D99 -0.40778 0.00042 0.00647 -0.00360 0.00284 -0.40494 D100 1.66821 -0.00005 0.00733 -0.00279 0.00455 1.67276 D101 -2.51877 0.00006 0.00865 -0.00274 0.00588 -2.51289 D102 -2.50118 0.00040 0.00817 -0.00399 0.00415 -2.49703 D103 -0.42519 -0.00006 0.00903 -0.00317 0.00586 -0.41933 D104 1.67101 0.00004 0.01035 -0.00312 0.00719 1.67821 D105 1.65068 0.00043 0.00652 -0.00350 0.00300 1.65368 D106 -2.55652 -0.00004 0.00737 -0.00268 0.00471 -2.55181 D107 -0.46031 0.00007 0.00870 -0.00264 0.00605 -0.45427 D108 -1.12162 -0.00021 -0.00014 -0.00372 -0.00378 -1.12540 D109 1.03589 0.00005 -0.00156 -0.00366 -0.00522 1.03067 D110 -3.09655 -0.00007 -0.00077 -0.00351 -0.00436 -3.10091 D111 1.69130 0.00026 0.01174 0.00447 0.01621 1.70751 D112 -0.61961 0.00005 0.00950 0.00475 0.01425 -0.60536 D113 -2.61756 0.00032 0.01275 0.00519 0.01794 -2.59962 D114 0.18255 0.00034 0.00443 -0.00076 0.00367 0.18622 D115 2.31782 0.00008 0.00246 -0.00389 -0.00142 2.31640 D116 -1.90184 0.00053 0.00185 -0.00128 0.00057 -1.90127 D117 3.04703 -0.00001 0.00425 -0.00222 0.00204 3.04908 D118 -1.10088 -0.00027 0.00228 -0.00536 -0.00305 -1.10393 D119 0.96264 0.00018 0.00167 -0.00275 -0.00105 0.96159 D120 -2.69052 0.00014 0.03213 -0.00392 0.02821 -2.66231 D121 -0.61316 0.00002 0.02226 -0.00237 0.01991 -0.59324 D122 1.45523 0.00008 0.03017 -0.00387 0.02635 1.48158 D123 -0.56433 -0.00020 0.02921 -0.00708 0.02210 -0.54222 D124 1.51304 -0.00032 0.01933 -0.00553 0.01380 1.52684 D125 -2.70176 -0.00026 0.02724 -0.00703 0.02024 -2.68152 D126 1.50496 0.00039 0.02788 -0.00394 0.02386 1.52882 D127 -2.70086 0.00027 0.01801 -0.00238 0.01556 -2.68530 D128 -0.63248 0.00033 0.02592 -0.00389 0.02200 -0.61048 D129 -2.88221 -0.00022 0.02593 -0.00293 0.02306 -2.85915 D130 -0.79880 -0.00033 0.01779 -0.00166 0.01615 -0.78265 D131 1.27243 -0.00014 0.02420 -0.00250 0.02171 1.29414 D132 0.53504 0.00010 0.02557 -0.00136 0.02423 0.55927 D133 2.61845 -0.00000 0.01742 -0.00010 0.01732 2.63577 D134 -1.59350 0.00019 0.02383 -0.00094 0.02287 -1.57063 D135 -2.89128 0.00006 0.02175 -0.00120 0.02059 -2.87068 D136 -0.90152 0.00029 0.01496 0.00175 0.01675 -0.88477 D137 1.16805 0.00022 0.01923 -0.00141 0.01783 1.18588 D138 0.26704 0.00000 0.02724 -0.00245 0.02483 0.29187 D139 2.25680 0.00024 0.02045 0.00050 0.02098 2.27778 D140 -1.95682 0.00016 0.02472 -0.00266 0.02207 -1.93475 D141 -2.26790 0.00003 0.03697 0.00178 0.03875 -2.22916 D142 -0.33447 -0.00008 0.03589 0.00145 0.03734 -0.29712 D143 2.11247 0.00010 0.03662 0.00286 0.03948 2.15195 D144 2.77886 0.00001 -0.01676 0.00029 -0.01646 2.76240 D145 -1.43798 0.00004 -0.01680 0.00049 -0.01631 -1.45429 D146 0.67659 -0.00001 -0.01792 0.00030 -0.01763 0.65897 D147 0.12713 0.00015 0.18599 0.02126 0.20725 0.33438 D148 2.21786 0.00029 0.18526 0.02431 0.20960 2.42746 D149 -1.98953 0.00021 0.18512 0.02276 0.20785 -1.78168 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.296342 0.001800 NO RMS Displacement 0.038818 0.001200 NO Predicted change in Energy=-1.029892D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:41:59 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.085582 14.206721 -0.074628 2 8 0 21.378845 13.839274 -0.700807 3 8 0 19.557551 13.508563 1.193617 4 8 0 19.982703 15.825548 0.282303 5 6 0 20.594716 16.726640 -0.690850 6 1 0 20.236829 16.453512 -1.689768 7 1 0 21.681051 16.607404 -0.658581 8 6 0 20.291799 18.199276 -0.463752 9 1 0 20.773829 18.729964 -1.292974 10 8 0 18.858941 18.482495 -0.572188 11 6 0 18.364823 19.102013 0.575477 12 1 0 17.967463 20.097776 0.359599 13 7 0 17.174978 18.283964 1.000409 14 6 0 17.336185 16.960239 1.223670 15 1 0 18.317000 16.495121 1.195526 16 7 0 16.180896 16.309725 1.281924 17 6 0 15.201145 17.267564 1.044798 18 6 0 13.800709 17.148236 0.824534 19 8 0 13.100778 16.127609 0.765299 20 7 0 13.222660 18.417667 0.602865 21 1 0 12.214788 18.400763 0.487044 22 6 0 13.918647 19.607632 0.504016 23 7 0 13.191507 20.741394 0.316741 24 1 0 13.734467 21.570702 0.114276 25 1 0 12.268245 20.701911 -0.090616 26 7 0 15.226920 19.688250 0.612717 27 6 0 15.825394 18.509395 0.870437 28 6 0 20.763785 18.868047 0.856608 29 1 0 21.477703 18.224728 1.382579 30 6 0 19.466202 19.080699 1.650723 31 1 0 19.298305 18.260595 2.357085 32 1 0 19.515232 20.014704 2.213031 33 8 0 21.319655 20.135217 0.613732 34 78 0 16.365843 14.263816 1.301693 35 7 0 17.764002 14.432462 2.834395 36 7 0 14.919084 14.114073 -0.205097 37 7 0 17.089480 12.312910 1.064973 38 1 0 16.822700 11.870289 0.185535 39 1 0 18.128113 12.521412 1.009819 40 1 0 16.903003 11.646913 1.815894 41 1 0 14.529314 13.177278 -0.311645 42 1 0 14.143054 14.752214 0.054370 43 1 0 15.296900 14.400010 -1.110802 44 1 0 17.820056 15.369394 3.234122 45 1 0 17.586987 13.788759 3.606591 46 1 0 18.679346 14.173265 2.344373 47 15 0 22.752434 20.095756 -0.323548 48 8 0 22.365921 20.392266 -1.746528 49 8 0 23.461740 18.836328 0.081215 50 8 0 23.426842 21.427040 0.375990 51 6 0 23.889829 22.476713 -0.461445 52 1 0 23.927653 23.388021 0.147099 53 1 0 24.901634 22.266114 -0.835873 54 1 0 23.225573 22.624993 -1.318323 55 8 0 18.826724 14.004677 -1.149535 56 6 0 19.113333 13.867218 -2.547719 57 1 0 20.156853 13.579723 -2.697509 58 1 0 18.455072 13.090334 -2.954649 59 1 0 18.913073 14.811187 -3.068985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1263421 0.0613018 0.0451612 Leave Link 202 at Mon Dec 8 19:41:59 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4713.1404081792 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:41:59 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= 19306 NPrTT= 120500 LenC2= 15292 LenP2D= 50771. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.38D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:41:59 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:41:59 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.003106 0.001056 0.046732 Rot= 1.000000 0.000630 -0.000088 0.000103 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31084843244 Leave Link 401 at Mon Dec 8 19:42:01 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46503475063 DIIS: error= 2.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46503475063 IErMin= 1 ErrMin= 2.62D-03 ErrMax= 2.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 4.50D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.965 Goal= None Shift= 0.000 GapD= 1.965 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.01D-04 MaxDP=2.02D-02 OVMax= 2.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-04 CP: 1.00D+00 E= -2465.47405974163 Delta-E= -0.009024991007 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47405974163 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 4.50D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.849D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.847D-01 0.108D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=2.98D-03 DE=-9.02D-03 OVMax= 2.82D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 1.11D+00 E= -2465.47414592540 Delta-E= -0.000086183770 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47414592540 IErMin= 3 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 4.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.477D-01 0.570D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.477D-01 0.569D+00 0.479D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=7.61D-04 DE=-8.62D-05 OVMax= 9.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 1.12D+00 7.20D-01 E= -2465.47416391190 Delta-E= -0.000017986501 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47416391190 IErMin= 4 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.117D+00 0.267D+00 0.627D+00 Coeff: -0.107D-01 0.117D+00 0.267D+00 0.627D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=2.70D-04 DE=-1.80D-05 OVMax= 4.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.12D+00 7.99D-01 7.25D-01 E= -2465.47416601259 Delta-E= -0.000002100686 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47416601259 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.136D-01 0.110D+00 0.367D+00 0.511D+00 Coeff: -0.175D-02 0.136D-01 0.110D+00 0.367D+00 0.511D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=9.39D-05 DE=-2.10D-06 OVMax= 2.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.12D+00 7.98D-01 7.98D-01 5.67D-01 E= -2465.47416637972 Delta-E= -0.000000367134 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47416637972 IErMin= 6 ErrMin= 5.59D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.500D-02 0.366D-01 0.152D+00 0.310D+00 0.507D+00 Coeff: 0.112D-03-0.500D-02 0.366D-01 0.152D+00 0.310D+00 0.507D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=3.57D-05 DE=-3.67D-07 OVMax= 7.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.12D+00 8.04D-01 7.95D-01 6.33D-01 CP: 5.74D-01 E= -2465.47416641957 Delta-E= -0.000000039847 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47416641957 IErMin= 7 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-09 BMatP= 5.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.485D-02 0.106D-01 0.529D-01 0.138D+00 0.319D+00 Coeff-Com: 0.484D+00 Coeff: 0.277D-03-0.485D-02 0.106D-01 0.529D-01 0.138D+00 0.319D+00 Coeff: 0.484D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.50D-05 DE=-3.98D-08 OVMax= 2.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.50D-08 CP: 1.00D+00 1.12D+00 8.05D-01 7.97D-01 6.32D-01 CP: 6.53D-01 5.92D-01 E= -2465.47416642558 Delta-E= -0.000000006013 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47416642558 IErMin= 8 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 6.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.245D-02 0.330D-02 0.188D-01 0.555D-01 0.142D+00 Coeff-Com: 0.272D+00 0.511D+00 Coeff: 0.154D-03-0.245D-02 0.330D-02 0.188D-01 0.555D-01 0.142D+00 Coeff: 0.272D+00 0.511D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=4.19D-06 DE=-6.01D-09 OVMax= 7.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.12D+00 8.05D-01 7.97D-01 6.36D-01 CP: 6.53D-01 6.57D-01 7.68D-01 E= -2465.47416642589 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47416642589 IErMin= 9 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04-0.428D-03-0.268D-03-0.604D-04 0.356D-02 0.158D-01 Coeff-Com: 0.574D-01 0.307D+00 0.617D+00 Coeff: 0.326D-04-0.428D-03-0.268D-03-0.604D-04 0.356D-02 0.158D-01 Coeff: 0.574D-01 0.307D+00 0.617D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.57D-06 DE=-3.03D-10 OVMax= 2.39D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.12D+00 8.05D-01 7.98D-01 6.37D-01 CP: 6.60D-01 6.63D-01 8.75D-01 7.88D-01 E= -2465.47416642577 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47416642589 IErMin=10 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 7.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-06 0.440D-04-0.545D-03-0.226D-02-0.464D-02-0.821D-02 Coeff-Com: -0.505D-03 0.110D+00 0.353D+00 0.553D+00 Coeff: 0.961D-06 0.440D-04-0.545D-03-0.226D-02-0.464D-02-0.821D-02 Coeff: -0.505D-03 0.110D+00 0.353D+00 0.553D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=6.64D-07 DE= 1.16D-10 OVMax= 9.00D-07 SCF Done: E(RB3LYP) = -2465.47416643 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0386 KE= 2.373839753085D+03 PE=-1.519496797984D+04 EE= 5.642513652154D+03 Leave Link 502 at Mon Dec 8 19:42:29 2025, MaxMem= 4026531840 cpu: 676.4 elap: 28.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:42:29 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= 19306 NPrTT= 120500 LenC2= 15292 LenP2D= 50771. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:42:30 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:42:30 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:42:39 2025, MaxMem= 4026531840 cpu: 221.9 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26927873D+01-3.85490540D+00 1.77810337D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000995510 0.000367934 0.000317496 2 8 -0.000098754 -0.000004853 -0.000125067 3 8 -0.000881054 -0.000344682 -0.000137066 4 8 -0.000112036 -0.000173658 -0.000415918 5 6 0.000042328 0.000082150 -0.000028806 6 1 0.000123746 0.000032361 0.000109358 7 1 0.000098473 0.000139384 -0.000095161 8 6 -0.000235904 0.000149955 0.000427874 9 1 -0.000105647 -0.000071476 -0.000040673 10 8 0.000159021 0.000133449 -0.000193554 11 6 0.000195810 0.000028313 0.000520366 12 1 0.000042702 -0.000015162 -0.000099871 13 7 -0.000053501 -0.000222194 -0.000290631 14 6 0.000408885 0.000299220 -0.000823691 15 1 0.000028150 0.000031952 0.000099878 16 7 0.000690170 0.000468765 -0.000799080 17 6 -0.000125538 -0.000436211 0.001046769 18 6 -0.000500993 -0.001148127 -0.000361161 19 8 0.000352296 0.000758505 0.000098027 20 7 -0.000118983 0.000400224 0.000228085 21 1 0.000025632 0.000054215 -0.000099045 22 6 0.000527728 -0.000717666 -0.000300333 23 7 -0.000579609 0.000738387 0.000312169 24 1 0.000037302 -0.000110025 -0.000085255 25 1 0.000122509 -0.000088136 -0.000100292 26 7 -0.000058339 0.000202781 0.000039281 27 6 -0.000230431 -0.000267592 0.000238157 28 6 -0.000225370 -0.000758624 0.000321326 29 1 0.000013437 0.000171272 -0.000003815 30 6 0.000073245 -0.000016359 -0.000286942 31 1 0.000011894 -0.000045331 -0.000054084 32 1 -0.000015888 -0.000027531 0.000037364 33 8 0.000184220 0.000494479 -0.000288373 34 78 -0.000079172 0.000290996 0.000539600 35 7 -0.000360977 -0.000677024 -0.000473337 36 7 -0.000185004 -0.000100556 -0.000268951 37 7 0.000494440 0.000233512 -0.000523446 38 1 -0.000129225 0.000050004 0.000059633 39 1 -0.000267717 -0.000264880 0.000379648 40 1 0.000148111 0.000071816 0.000123080 41 1 -0.000036839 -0.000041777 -0.000097515 42 1 -0.000159918 0.000054473 0.000158960 43 1 0.000231540 -0.000045354 0.000184376 44 1 -0.000136103 0.000183003 -0.000029064 45 1 0.000019003 0.000067291 0.000122176 46 1 0.000419873 0.000523263 0.000654613 47 15 -0.000559432 -0.000028640 -0.000084784 48 8 0.000103980 0.000028472 0.000087082 49 8 0.000136296 -0.000171486 0.000017220 50 8 0.000178272 0.000140369 0.000175794 51 6 -0.000022162 -0.000040217 0.000012040 52 1 -0.000013822 -0.000005814 -0.000012125 53 1 0.000010613 0.000004641 -0.000037021 54 1 0.000022425 0.000028373 -0.000006373 55 8 -0.001028819 -0.000631193 0.000195148 56 6 0.000517757 -0.000009277 -0.000263043 57 1 -0.000174872 0.000123394 -0.000157572 58 1 -0.000017946 0.000182118 0.000114353 59 1 0.000098685 -0.000071228 -0.000037821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148127 RMS 0.000324627 Leave Link 716 at Mon Dec 8 19:42:39 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002137747 RMS 0.000467803 Search for a local minimum. Step number 51 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46780D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 DE= -1.42D-04 DEPred=-1.03D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 1.6824D+00 1.2082D+00 Trust test= 1.38D+00 RLast= 4.03D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 ITU= -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00064 0.00119 0.00222 0.00325 0.00535 Eigenvalues --- 0.00587 0.00672 0.00757 0.01031 0.01121 Eigenvalues --- 0.01275 0.01284 0.01395 0.01616 0.01705 Eigenvalues --- 0.01833 0.01883 0.01981 0.02128 0.02211 Eigenvalues --- 0.02359 0.02389 0.02573 0.02739 0.02912 Eigenvalues --- 0.03053 0.03188 0.03349 0.03368 0.03438 Eigenvalues --- 0.03589 0.03667 0.03879 0.03910 0.04320 Eigenvalues --- 0.04379 0.04515 0.04827 0.05177 0.05416 Eigenvalues --- 0.05586 0.05736 0.05980 0.06196 0.06514 Eigenvalues --- 0.06860 0.06982 0.07117 0.07631 0.07979 Eigenvalues --- 0.08489 0.09344 0.09797 0.09934 0.10196 Eigenvalues --- 0.10216 0.10568 0.11693 0.11950 0.12169 Eigenvalues --- 0.12806 0.13186 0.13615 0.14030 0.14365 Eigenvalues --- 0.14995 0.15167 0.15295 0.15509 0.15778 Eigenvalues --- 0.15841 0.15871 0.15916 0.15951 0.15969 Eigenvalues --- 0.15982 0.16012 0.16014 0.16037 0.16056 Eigenvalues --- 0.16080 0.16139 0.16358 0.16531 0.16626 Eigenvalues --- 0.17170 0.17544 0.17677 0.19212 0.19542 Eigenvalues --- 0.19685 0.20400 0.20864 0.21091 0.21622 Eigenvalues --- 0.22176 0.23348 0.23572 0.23929 0.24532 Eigenvalues --- 0.24869 0.24949 0.24976 0.25079 0.25296 Eigenvalues --- 0.25422 0.25545 0.26181 0.27046 0.27697 Eigenvalues --- 0.27945 0.28869 0.29988 0.31639 0.32676 Eigenvalues --- 0.33194 0.33660 0.33945 0.34182 0.34207 Eigenvalues --- 0.34290 0.34308 0.34355 0.34390 0.34438 Eigenvalues --- 0.34467 0.34617 0.34686 0.34751 0.34956 Eigenvalues --- 0.35084 0.35742 0.36164 0.36840 0.37677 Eigenvalues --- 0.38724 0.40600 0.40975 0.41966 0.42536 Eigenvalues --- 0.42899 0.43257 0.43371 0.43474 0.43523 Eigenvalues --- 0.43649 0.43669 0.43886 0.43954 0.44299 Eigenvalues --- 0.44640 0.45248 0.47128 0.48296 0.49748 Eigenvalues --- 0.50639 0.51708 0.53345 0.54425 0.57263 Eigenvalues --- 0.60435 0.62827 0.65312 0.66351 0.66643 Eigenvalues --- 0.69502 0.75191 0.92766 1.64709 3.52819 Eigenvalues --- 23.36431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.28729213D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.42D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5498510830D-02 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 5.63D-06 Info= 0 Equed=N FErr= 2.05D-11 BErr= 8.59D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.21365 -0.22932 -1.57737 2.66363 -0.92280 RFO-DIIS coefs: 0.08321 -0.62570 0.39470 Iteration 1 RMS(Cart)= 0.03294561 RMS(Int)= 0.00075118 Iteration 2 RMS(Cart)= 0.00110170 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00004516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004516 ITry= 1 IFail=0 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80269 -0.00003 -0.00003 -0.00015 -0.00018 2.80251 R2 2.91207 0.00035 0.00064 0.00026 0.00090 2.91297 R3 3.13864 0.00036 0.00307 -0.00090 0.00217 3.14081 R4 3.15135 0.00060 -0.00133 0.00065 -0.00068 3.15067 R5 2.76026 0.00030 -0.00019 -0.00007 -0.00026 2.76000 R6 2.07054 -0.00015 -0.00006 -0.00028 -0.00034 2.07020 R7 2.06610 0.00008 0.00042 -0.00003 0.00039 2.06650 R8 2.87337 0.00029 0.00036 0.00022 0.00058 2.87395 R9 2.07146 -0.00005 -0.00016 -0.00004 -0.00020 2.07126 R10 2.76769 -0.00059 -0.00031 -0.00009 -0.00041 2.76728 R11 2.93570 0.00036 -0.00095 -0.00032 -0.00128 2.93442 R12 2.63554 -0.00013 0.00031 0.00037 0.00067 2.63621 R13 2.06667 -0.00001 -0.00017 0.00003 -0.00014 2.06653 R14 2.84434 -0.00054 -0.00107 0.00051 -0.00056 2.84378 R15 2.90898 -0.00038 -0.00009 -0.00015 -0.00023 2.90874 R16 2.55503 -0.00112 -0.00128 0.00045 -0.00079 2.55425 R17 2.59732 0.00020 0.00065 -0.00001 0.00072 2.59803 R18 2.05201 0.00001 0.00056 0.00008 0.00065 2.05265 R19 2.50790 -0.00081 -0.00028 -0.00005 -0.00037 2.50752 R20 2.62774 0.00009 -0.00122 -0.00014 -0.00143 2.62631 R21 3.88215 -0.00034 -0.00282 0.00004 -0.00277 3.87938 R22 2.68845 0.00026 0.00129 -0.00027 0.00100 2.68945 R23 2.64712 0.00056 0.00034 -0.00022 0.00009 2.64721 R24 2.34135 -0.00083 -0.00162 0.00014 -0.00147 2.33988 R25 2.66895 0.00039 0.00095 0.00014 0.00110 2.67005 R26 1.91740 -0.00001 -0.00008 0.00002 -0.00005 1.91735 R27 2.61178 -0.00002 -0.00020 0.00002 -0.00016 2.61162 R28 2.56976 0.00066 0.00365 -0.00020 0.00346 2.57322 R29 2.48547 -0.00007 -0.00110 0.00024 -0.00084 2.48464 R30 1.91185 -0.00005 0.00025 0.00007 0.00031 1.91216 R31 1.90845 -0.00007 0.00040 0.00006 0.00046 1.90890 R32 2.54538 0.00005 0.00053 0.00009 0.00062 2.54600 R33 2.07025 -0.00009 -0.00027 -0.00018 -0.00044 2.06981 R34 2.90278 -0.00029 -0.00206 -0.00034 -0.00239 2.90039 R35 2.65485 0.00045 0.00177 -0.00023 0.00154 2.65639 R36 2.06984 -0.00000 0.00002 0.00007 0.00009 2.06993 R37 2.06228 -0.00000 -0.00009 0.00008 -0.00001 2.06227 R38 3.23629 -0.00021 -0.00188 -0.00012 -0.00201 3.23429 R39 3.93339 0.00017 -0.00072 -0.00019 -0.00091 3.93247 R40 3.95759 0.00013 -0.00119 0.00126 0.00007 3.95766 R41 3.95749 0.00001 0.00024 0.00019 0.00042 3.95791 R42 1.92786 0.00015 0.00077 -0.00023 0.00054 1.92840 R43 1.92898 0.00005 0.00024 -0.00008 0.00016 1.92913 R44 2.02224 -0.00007 -0.00497 0.00186 -0.00311 2.01913 R45 1.92794 0.00006 0.00056 -0.00030 0.00025 1.92820 R46 1.96092 0.00019 0.00013 -0.00016 -0.00004 1.96088 R47 1.93160 -0.00009 -0.00015 0.00002 -0.00013 1.93147 R48 1.92761 -0.00004 0.00008 -0.00017 -0.00009 1.92752 R49 2.00460 -0.00033 0.00217 -0.00071 0.00147 2.00607 R50 1.92920 0.00002 -0.00002 0.00009 0.00007 1.92927 R51 2.84225 -0.00010 -0.00055 0.00013 -0.00043 2.84183 R52 2.83654 0.00021 0.00066 0.00009 0.00075 2.83729 R53 3.11461 0.00023 0.00235 -0.00007 0.00228 3.11688 R54 2.68412 0.00002 -0.00032 0.00016 -0.00016 2.68396 R55 2.07202 -0.00001 -0.00011 -0.00003 -0.00013 2.07189 R56 2.07724 0.00002 0.00021 -0.00002 0.00020 2.07743 R57 2.06790 -0.00000 0.00040 -0.00010 0.00031 2.06821 R58 2.70961 0.00040 0.00013 0.00138 0.00151 2.71111 R59 2.06493 -0.00018 -0.00036 -0.00054 -0.00090 2.06403 R60 2.07220 -0.00016 -0.00006 -0.00010 -0.00017 2.07204 R61 2.07259 -0.00006 -0.00076 -0.00021 -0.00097 2.07162 A1 2.13414 0.00044 -0.00001 0.00051 0.00050 2.13464 A2 1.96733 0.00005 0.00017 0.00046 0.00063 1.96796 A3 1.93487 -0.00025 0.00083 -0.00002 0.00081 1.93569 A4 1.81676 0.00059 -0.00069 -0.00048 -0.00118 1.81558 A5 1.78947 -0.00100 0.00338 -0.00181 0.00157 1.79103 A6 1.78222 0.00004 -0.00437 0.00138 -0.00299 1.77923 A7 2.01767 0.00011 0.00027 0.00072 0.00099 2.01866 A8 1.89311 -0.00065 -0.00068 0.00031 -0.00037 1.89274 A9 1.90643 0.00048 0.00166 -0.00083 0.00082 1.90726 A10 1.99819 0.00049 0.00027 0.00099 0.00126 1.99945 A11 1.90103 0.00002 -0.00116 0.00065 -0.00050 1.90053 A12 1.88864 -0.00044 0.00070 -0.00086 -0.00016 1.88848 A13 1.87461 0.00008 -0.00089 -0.00026 -0.00114 1.87347 A14 1.84242 -0.00041 -0.00137 0.00015 -0.00122 1.84120 A15 1.95102 -0.00160 0.00215 -0.00011 0.00203 1.95305 A16 2.07527 0.00198 0.00219 -0.00029 0.00190 2.07717 A17 1.85520 0.00061 -0.00251 0.00033 -0.00218 1.85301 A18 1.87646 -0.00062 0.00072 0.00026 0.00097 1.87744 A19 1.85138 -0.00002 -0.00173 -0.00023 -0.00194 1.84943 A20 1.95151 -0.00007 -0.00153 0.00015 -0.00136 1.95016 A21 1.95061 -0.00069 -0.00055 0.00053 -0.00003 1.95057 A22 1.84519 0.00065 -0.00028 0.00018 -0.00010 1.84509 A23 1.89142 0.00033 -0.00118 -0.00024 -0.00139 1.89002 A24 1.83730 0.00106 0.00295 -0.00052 0.00243 1.83974 A25 1.99374 0.00073 -0.00005 0.00016 0.00010 1.99384 A26 1.94000 -0.00212 -0.00085 -0.00010 -0.00095 1.93905 A27 2.07655 -0.00212 -0.00433 0.00041 -0.00397 2.07258 A28 2.29211 0.00212 0.00534 0.00022 0.00552 2.29764 A29 1.86844 0.00014 0.00055 -0.00020 0.00033 1.86877 A30 2.12090 -0.00019 0.00160 0.00083 0.00247 2.12336 A31 1.96422 0.00043 -0.00109 0.00001 -0.00114 1.96307 A32 2.18643 -0.00013 0.00063 -0.00076 -0.00009 2.18634 A33 1.84235 0.00009 0.00167 -0.00004 0.00172 1.84407 A34 1.99348 -0.00173 0.00280 0.00000 0.00310 1.99657 A35 2.42048 0.00172 -0.00152 0.00101 -0.00029 2.42019 A36 2.29455 0.00046 -0.00041 -0.00059 -0.00080 2.29375 A37 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0.00010 -0.04404 0.00176 -0.04228 -0.33940 D143 2.15195 -0.00007 -0.04409 0.00125 -0.04285 2.10910 D144 2.76240 -0.00001 0.02762 0.00034 0.02795 2.79035 D145 -1.45429 0.00001 0.02827 0.00012 0.02839 -1.42590 D146 0.65897 0.00001 0.02870 0.00050 0.02920 0.68817 D147 0.33438 0.00003 -0.11511 0.00163 -0.11345 0.22093 D148 2.42746 0.00015 -0.11169 0.00167 -0.11009 2.31737 D149 -1.78168 0.00002 -0.11252 0.00076 -0.11171 -1.89339 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.242933 0.001800 NO RMS Displacement 0.032743 0.001200 NO Predicted change in Energy=-2.028112D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:42:39 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.087888 14.199072 -0.070565 2 8 0 21.392311 13.823242 -0.667726 3 8 0 19.526904 13.505423 1.186537 4 8 0 19.986381 15.819593 0.284407 5 6 0 20.599802 16.719800 -0.688473 6 1 0 20.243556 16.445348 -1.687417 7 1 0 21.686384 16.601211 -0.655090 8 6 0 20.297528 18.193371 -0.464546 9 1 0 20.779549 18.720726 -1.295757 10 8 0 18.865775 18.480221 -0.575079 11 6 0 18.371950 19.095962 0.575176 12 1 0 17.982155 20.095703 0.364323 13 7 0 17.177789 18.281115 0.993049 14 6 0 17.335889 16.954752 1.199736 15 1 0 18.314401 16.484632 1.162746 16 7 0 16.178013 16.309888 1.264549 17 6 0 15.199638 17.273141 1.049097 18 6 0 13.797739 17.159171 0.831889 19 8 0 13.095503 16.141557 0.764896 20 7 0 13.223084 18.433530 0.626574 21 1 0 12.214850 18.422228 0.513510 22 6 0 13.923090 19.621472 0.533146 23 7 0 13.196568 20.760652 0.363921 24 1 0 13.743705 21.587019 0.159851 25 1 0 12.277617 20.724407 -0.053951 26 7 0 15.231812 19.697131 0.634417 27 6 0 15.827650 18.513595 0.878120 28 6 0 20.767540 18.866800 0.853352 29 1 0 21.495271 18.235877 1.374904 30 6 0 19.471256 19.060458 1.651988 31 1 0 19.306773 18.225113 2.341158 32 1 0 19.515348 19.983767 2.232079 33 8 0 21.300964 20.143666 0.606233 34 78 0 16.347255 14.264196 1.293333 35 7 0 17.734357 14.434116 2.835257 36 7 0 14.907202 14.122615 -0.220701 37 7 0 17.065089 12.309906 1.065048 38 1 0 16.792749 11.857699 0.192274 39 1 0 18.104396 12.518083 1.006558 40 1 0 16.882212 11.652223 1.824190 41 1 0 14.515308 13.187657 -0.336482 42 1 0 14.131732 14.761207 0.039249 43 1 0 15.292452 14.413420 -1.121637 44 1 0 17.783839 15.373444 3.230944 45 1 0 17.552085 13.794097 3.609398 46 1 0 18.653773 14.177091 2.355406 47 15 0 22.730747 20.124421 -0.334310 48 8 0 22.339508 20.421558 -1.755629 49 8 0 23.457014 18.872159 0.064019 50 8 0 23.388047 21.463279 0.369878 51 6 0 23.881938 22.496084 -0.470720 52 1 0 23.931849 23.411020 0.131348 53 1 0 24.893121 22.262730 -0.833460 54 1 0 23.229582 22.651910 -1.335572 55 8 0 18.851944 14.009387 -1.173394 56 6 0 19.175235 13.819029 -2.558131 57 1 0 20.238716 13.602357 -2.680787 58 1 0 18.583627 12.977397 -2.937485 59 1 0 18.915436 14.719786 -3.126391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1260225 0.0611928 0.0450251 Leave Link 202 at Mon Dec 8 19:42:39 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4709.8257677893 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:42:39 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= 19306 NPrTT= 120500 LenC2= 15279 LenP2D= 50738. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.43D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:42:40 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:42:40 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004212 -0.001778 -0.016453 Rot= 1.000000 -0.000451 -0.000229 -0.000129 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31114737080 Leave Link 401 at Mon Dec 8 19:42:41 2025, MaxMem= 4026531840 cpu: 35.9 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= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46960667177 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46960667177 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.946 Goal= None Shift= 0.000 GapD= 1.946 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=8.25D-03 OVMax= 1.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 E= -2465.47413793176 Delta-E= -0.004531259991 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47413793176 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.674D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.673D-01 0.107D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.32D-03 DE=-4.53D-03 OVMax= 1.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 1.09D+00 E= -2465.47415375932 Delta-E= -0.000015827559 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47415375932 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 3.32D-05 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.479D-01 0.650D+00 0.398D+00 Coeff-En: 0.000D+00 0.349D+00 0.651D+00 Coeff: -0.200D-01 0.475D+00 0.545D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.42D-03 DE=-1.58D-05 OVMax= 1.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.10D+00 3.20D-01 E= -2465.47417653678 Delta-E= -0.000022777456 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47417653678 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.125D-01 0.145D+00 0.384D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.340D+00 0.660D+00 Coeff: -0.125D-01 0.145D+00 0.384D+00 0.483D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=5.83D-04 DE=-2.28D-05 OVMax= 9.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 1.10D+00 5.78D-01 5.67D-01 E= -2465.47419318727 Delta-E= -0.000016650493 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47419318727 IErMin= 5 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.299D-01 0.203D+00 0.302D+00 0.469D+00 Coeff: -0.328D-02 0.299D-01 0.203D+00 0.302D+00 0.469D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.24D-04 DE=-1.67D-05 OVMax= 2.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.10D+00 5.77D-01 6.15D-01 5.81D-01 E= -2465.47419364595 Delta-E= -0.000000458677 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47419364595 IErMin= 6 ErrMin= 5.31D-06 ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03-0.219D-02 0.677D-01 0.112D+00 0.274D+00 0.549D+00 Coeff: -0.295D-03-0.219D-02 0.677D-01 0.112D+00 0.274D+00 0.549D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=3.76D-05 DE=-4.59D-07 OVMax= 8.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.10D+00 5.83D-01 6.18D-01 6.31D-01 CP: 5.84D-01 E= -2465.47419368471 Delta-E= -0.000000038765 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47419368471 IErMin= 7 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 4.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.495D-02 0.192D-01 0.355D-01 0.118D+00 0.340D+00 Coeff-Com: 0.492D+00 Coeff: 0.172D-03-0.495D-02 0.192D-01 0.355D-01 0.118D+00 0.340D+00 Coeff: 0.492D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.28D-05 DE=-3.88D-08 OVMax= 2.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.10D+00 5.83D-01 6.20D-01 6.30D-01 CP: 6.62D-01 5.68D-01 E= -2465.47419369066 Delta-E= -0.000000005953 Rises=F Damp=F DIIS: error= 9.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47419369066 IErMin= 8 ErrMin= 9.85D-07 ErrMax= 9.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.288D-02 0.493D-02 0.104D-01 0.443D-01 0.149D+00 Coeff-Com: 0.290D+00 0.504D+00 Coeff: 0.136D-03-0.288D-02 0.493D-02 0.104D-01 0.443D-01 0.149D+00 Coeff: 0.290D+00 0.504D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=3.78D-06 DE=-5.95D-09 OVMax= 6.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.10D+00 5.83D-01 6.21D-01 6.37D-01 CP: 6.65D-01 6.36D-01 6.94D-01 E= -2465.47419369136 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47419369136 IErMin= 9 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04-0.879D-03 0.605D-04 0.805D-03 0.781D-02 0.335D-01 Coeff-Com: 0.896D-01 0.271D+00 0.598D+00 Coeff: 0.505D-04-0.879D-03 0.605D-04 0.805D-03 0.781D-02 0.335D-01 Coeff: 0.896D-01 0.271D+00 0.598D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.11D-06 DE=-6.98D-10 OVMax= 1.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.10D+00 5.83D-01 6.21D-01 6.38D-01 CP: 6.70D-01 6.41D-01 7.77D-01 8.35D-01 E= -2465.47419369131 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47419369136 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-05-0.568D-04-0.735D-03-0.115D-02-0.235D-02-0.367D-02 Coeff-Com: 0.713D-02 0.792D-01 0.350D+00 0.571D+00 Coeff: 0.857D-05-0.568D-04-0.735D-03-0.115D-02-0.235D-02-0.367D-02 Coeff: 0.713D-02 0.792D-01 0.350D+00 0.571D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=5.44D-07 DE= 5.00D-11 OVMax= 7.74D-07 SCF Done: E(RB3LYP) = -2465.47419369 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0386 KE= 2.373836187224D+03 PE=-1.518834395451D+04 EE= 5.639207805806D+03 Leave Link 502 at Mon Dec 8 19:43:10 2025, MaxMem= 4026531840 cpu: 676.6 elap: 28.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:43:10 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= 19306 NPrTT= 120500 LenC2= 15279 LenP2D= 50738. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:43:10 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:43:10 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:43:20 2025, MaxMem= 4026531840 cpu: 220.8 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26601324D+01-3.93468026D+00 1.81179469D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000352066 0.000582318 0.000808926 2 8 0.000288574 0.000002568 0.000081121 3 8 -0.000310103 0.000072280 0.000159437 4 8 0.000032514 -0.000364254 -0.000423884 5 6 0.000094194 -0.000100706 0.000187028 6 1 -0.000078073 -0.000071095 -0.000069879 7 1 0.000004204 0.000048076 -0.000017913 8 6 -0.000058766 0.000164861 0.000031049 9 1 -0.000024492 -0.000048193 -0.000002471 10 8 0.000013328 -0.000060405 -0.000000257 11 6 0.000109063 0.000205888 0.000424792 12 1 -0.000006961 -0.000003905 -0.000036472 13 7 -0.000106756 -0.000242809 -0.000642151 14 6 0.000120555 -0.000035947 -0.000259659 15 1 0.000065176 0.000026091 0.000005914 16 7 0.000138368 0.000029194 -0.000464897 17 6 -0.000228990 -0.000100143 0.000389120 18 6 0.000075643 -0.000098635 -0.000100552 19 8 -0.000053163 0.000101492 -0.000011583 20 7 -0.000030407 0.000065089 0.000045916 21 1 -0.000007354 -0.000001471 -0.000014286 22 6 -0.000168521 0.000042536 -0.000105487 23 7 -0.000020827 -0.000035764 0.000161292 24 1 0.000033417 -0.000034880 -0.000034289 25 1 0.000053381 -0.000023268 -0.000050286 26 7 0.000127306 -0.000003718 0.000001010 27 6 0.000043194 0.000086824 0.000415822 28 6 -0.000021589 -0.000334017 0.000191954 29 1 -0.000033641 0.000042210 0.000021459 30 6 -0.000028495 0.000064440 -0.000197996 31 1 0.000035494 -0.000016104 -0.000026943 32 1 -0.000011731 -0.000017768 0.000048012 33 8 0.000055873 0.000173783 -0.000088306 34 78 0.000111258 0.000179738 0.000155591 35 7 0.000099287 -0.000348234 -0.000242212 36 7 -0.000168900 -0.000214861 -0.000179734 37 7 0.000496186 0.000104785 0.000072112 38 1 -0.000053374 0.000080853 0.000016078 39 1 -0.000413063 -0.000027613 -0.000021524 40 1 0.000017242 -0.000056990 -0.000000300 41 1 0.000088835 0.000027964 -0.000016189 42 1 0.000008143 0.000090393 0.000078232 43 1 0.000054927 0.000027703 0.000039472 44 1 0.000022535 0.000007062 -0.000102641 45 1 0.000093577 -0.000014015 -0.000015053 46 1 0.000148601 0.000272176 0.000282912 47 15 -0.000060335 0.000207929 0.000129078 48 8 0.000078907 -0.000034214 -0.000010343 49 8 0.000008983 -0.000091187 -0.000061076 50 8 0.000000820 -0.000051341 -0.000026641 51 6 0.000011777 0.000068810 -0.000043857 52 1 0.000003373 -0.000017101 0.000019534 53 1 0.000000168 -0.000001407 0.000002999 54 1 0.000000982 -0.000012654 0.000024282 55 8 0.000234859 -0.000779310 -0.000167693 56 6 -0.000379807 0.000447316 -0.000558093 57 1 -0.000020233 -0.000126424 0.000315664 58 1 -0.000114679 -0.000036949 0.000030671 59 1 -0.000018416 0.000183006 -0.000146809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808926 RMS 0.000187878 Leave Link 716 at Mon Dec 8 19:43:20 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 0.002697423 RMS 0.000412628 Search for a local minimum. Step number 52 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41263D-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 DE= -2.73D-05 DEPred=-2.03D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.0320D+00 8.2529D-01 Trust test= 1.34D+00 RLast= 2.75D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 ITU= 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00066 0.00125 0.00216 0.00277 0.00524 Eigenvalues --- 0.00584 0.00664 0.00752 0.01020 0.01088 Eigenvalues --- 0.01268 0.01279 0.01353 0.01621 0.01687 Eigenvalues --- 0.01793 0.01880 0.01984 0.02145 0.02195 Eigenvalues --- 0.02386 0.02399 0.02538 0.02775 0.02914 Eigenvalues --- 0.03047 0.03190 0.03314 0.03356 0.03459 Eigenvalues --- 0.03515 0.03678 0.03854 0.03902 0.04320 Eigenvalues --- 0.04383 0.04499 0.04813 0.05188 0.05392 Eigenvalues --- 0.05581 0.05733 0.05995 0.06215 0.06534 Eigenvalues --- 0.06869 0.06958 0.07187 0.07625 0.08038 Eigenvalues --- 0.08610 0.09183 0.09789 0.09956 0.10215 Eigenvalues --- 0.10237 0.10616 0.11706 0.11865 0.12172 Eigenvalues --- 0.12911 0.13250 0.13624 0.14105 0.14354 Eigenvalues --- 0.14978 0.15169 0.15341 0.15498 0.15759 Eigenvalues --- 0.15844 0.15860 0.15873 0.15956 0.15973 Eigenvalues --- 0.15984 0.16006 0.16028 0.16040 0.16047 Eigenvalues --- 0.16131 0.16146 0.16321 0.16610 0.16819 Eigenvalues --- 0.17172 0.17490 0.17766 0.19126 0.19533 Eigenvalues --- 0.19697 0.20407 0.20851 0.20937 0.21726 Eigenvalues --- 0.22383 0.23553 0.23729 0.23947 0.24615 Eigenvalues --- 0.24872 0.24943 0.24983 0.25174 0.25317 Eigenvalues --- 0.25400 0.25764 0.26813 0.27260 0.27755 Eigenvalues --- 0.28136 0.28854 0.29982 0.31732 0.32768 Eigenvalues --- 0.33288 0.33652 0.33953 0.34185 0.34200 Eigenvalues --- 0.34299 0.34313 0.34353 0.34392 0.34448 Eigenvalues --- 0.34464 0.34614 0.34686 0.34750 0.34882 Eigenvalues --- 0.35068 0.35731 0.36179 0.36835 0.37648 Eigenvalues --- 0.38748 0.40596 0.41268 0.42054 0.42878 Eigenvalues --- 0.43147 0.43263 0.43433 0.43494 0.43630 Eigenvalues --- 0.43669 0.43869 0.43921 0.44265 0.44324 Eigenvalues --- 0.44670 0.46555 0.47219 0.49210 0.49821 Eigenvalues --- 0.50736 0.52077 0.53331 0.54414 0.57493 Eigenvalues --- 0.61261 0.62825 0.65320 0.66485 0.66548 Eigenvalues --- 0.69424 0.75388 0.92276 1.65382 2.97732 Eigenvalues --- 23.38123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.32872454D-04. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -2.73D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1915341742D-01 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 1.86D-06 Info= 0 Equed=N FErr= 6.62D-11 BErr= 8.15D-17 Old DIIS coefficients: 0.71077 1.14183 -1.09492 -1.85025 4.22153 Old DIIS coefficients: -1.39008 -0.13988 -1.21384 0.61485 DidBck=T Rises=F RFO-DIIS coefs: 0.44126 0.70887 -0.67975 -1.14868 3.00000 RFO-DIIS coefs: -0.86299 -0.08684 -0.75358 0.38171 Iteration 1 RMS(Cart)= 0.00703914 RMS(Int)= 0.00003939 Iteration 2 RMS(Cart)= 0.00005618 RMS(Int)= 0.00003722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003722 ITry= 1 IFail=0 DXMaxC= 2.85D-02 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80251 0.00022 0.00037 -0.00037 -0.00000 2.80251 R2 2.91297 0.00021 0.00018 0.00020 0.00038 2.91335 R3 3.14081 -0.00049 -0.00107 0.00239 0.00132 3.14214 R4 3.15067 0.00060 0.00127 -0.00099 0.00028 3.15095 R5 2.76000 0.00035 -0.00004 0.00005 0.00001 2.76001 R6 2.07020 0.00011 -0.00021 0.00007 -0.00015 2.07005 R7 2.06650 -0.00000 0.00049 -0.00032 0.00017 2.06667 R8 2.87395 -0.00001 0.00050 -0.00028 0.00022 2.87417 R9 2.07126 -0.00003 0.00005 -0.00021 -0.00016 2.07110 R10 2.76728 -0.00042 -0.00067 0.00048 -0.00018 2.76711 R11 2.93442 0.00019 -0.00058 0.00006 -0.00055 2.93387 R12 2.63621 -0.00042 0.00009 0.00011 0.00024 2.63645 R13 2.06653 0.00001 -0.00025 0.00019 -0.00006 2.06647 R14 2.84378 -0.00054 0.00079 -0.00114 -0.00036 2.84342 R15 2.90874 -0.00024 -0.00029 0.00026 -0.00003 2.90871 R16 2.55425 -0.00067 -0.00043 -0.00014 -0.00053 2.55372 R17 2.59803 -0.00001 0.00060 -0.00018 0.00047 2.59851 R18 2.05265 0.00005 -0.00025 0.00046 0.00021 2.05286 R19 2.50752 -0.00088 -0.00056 0.00044 -0.00014 2.50739 R20 2.62631 0.00039 -0.00058 -0.00025 -0.00090 2.62541 R21 3.87938 -0.00008 -0.00113 -0.00031 -0.00143 3.87795 R22 2.68945 0.00002 0.00051 0.00019 0.00068 2.69013 R23 2.64721 0.00058 0.00026 -0.00024 -0.00002 2.64719 R24 2.33988 -0.00005 -0.00103 0.00012 -0.00091 2.33897 R25 2.67005 0.00010 0.00112 -0.00045 0.00068 2.67073 R26 1.91735 0.00001 -0.00003 0.00001 -0.00002 1.91733 R27 2.61162 0.00004 -0.00029 0.00018 -0.00009 2.61153 R28 2.57322 -0.00012 0.00169 0.00004 0.00172 2.57495 R29 2.48464 0.00012 -0.00013 -0.00028 -0.00040 2.48424 R30 1.91216 -0.00000 -0.00002 0.00015 0.00012 1.91229 R31 1.90890 -0.00003 -0.00010 0.00029 0.00019 1.90910 R32 2.54600 -0.00009 0.00024 0.00007 0.00031 2.54631 R33 2.06981 -0.00004 -0.00024 -0.00004 -0.00028 2.06952 R34 2.90039 -0.00019 -0.00049 -0.00078 -0.00130 2.89909 R35 2.65639 0.00027 0.00211 -0.00105 0.00107 2.65746 R36 2.06993 -0.00001 -0.00005 0.00010 0.00004 2.06997 R37 2.06227 0.00001 -0.00015 0.00015 -0.00000 2.06227 R38 3.23429 0.00001 -0.00084 0.00001 -0.00083 3.23345 R39 3.93247 0.00018 0.00004 -0.00048 -0.00044 3.93203 R40 3.95766 0.00007 0.00123 -0.00116 0.00008 3.95774 R41 3.95791 -0.00009 -0.00040 0.00016 -0.00025 3.95766 R42 1.92840 -0.00003 0.00039 -0.00013 0.00026 1.92867 R43 1.92913 -0.00002 0.00014 -0.00005 0.00009 1.92922 R44 2.01913 -0.00006 -0.00249 0.00074 -0.00174 2.01739 R45 1.92820 -0.00006 -0.00011 0.00021 0.00011 1.92830 R46 1.96088 0.00007 0.00047 -0.00054 -0.00008 1.96081 R47 1.93147 -0.00001 -0.00013 0.00006 -0.00007 1.93140 R48 1.92752 -0.00004 -0.00010 0.00003 -0.00006 1.92745 R49 2.00607 -0.00041 -0.00066 0.00158 0.00092 2.00698 R50 1.92927 0.00003 0.00020 -0.00016 0.00004 1.92931 R51 2.84183 -0.00002 0.00004 -0.00024 -0.00020 2.84162 R52 2.83729 0.00006 0.00044 0.00001 0.00044 2.83773 R53 3.11688 -0.00001 0.00117 -0.00034 0.00083 3.11772 R54 2.68396 0.00003 0.00005 -0.00006 -0.00001 2.68395 R55 2.07189 -0.00000 -0.00012 0.00007 -0.00004 2.07184 R56 2.07743 -0.00000 0.00012 -0.00003 0.00008 2.07751 R57 2.06821 -0.00002 0.00016 -0.00013 0.00002 2.06823 R58 2.71111 0.00016 0.00009 0.00130 0.00139 2.71251 R59 2.06403 -0.00003 -0.00025 -0.00030 -0.00055 2.06348 R60 2.07204 0.00008 0.00029 -0.00065 -0.00037 2.07167 R61 2.07162 0.00023 -0.00058 0.00056 -0.00003 2.07160 A1 2.13464 0.00015 -0.00047 0.00132 0.00085 2.13549 A2 1.96796 -0.00015 0.00043 -0.00108 -0.00065 1.96732 A3 1.93569 0.00030 0.00006 0.00077 0.00083 1.93651 A4 1.81558 -0.00010 0.00074 -0.00116 -0.00042 1.81516 A5 1.79103 -0.00014 0.00252 -0.00345 -0.00094 1.79009 A6 1.77923 -0.00011 -0.00382 0.00401 0.00019 1.77942 A7 2.01866 0.00204 0.00035 0.00032 0.00068 2.01934 A8 1.89274 0.00043 -0.00127 0.00130 0.00002 1.89276 A9 1.90726 0.00089 0.00020 0.00062 0.00082 1.90808 A10 1.99945 -0.00215 0.00043 0.00021 0.00063 2.00008 A11 1.90053 -0.00017 0.00030 -0.00065 -0.00035 1.90018 A12 1.88848 0.00040 0.00092 -0.00120 -0.00028 1.88820 A13 1.87347 0.00066 -0.00054 -0.00036 -0.00090 1.87256 A14 1.84120 0.00062 -0.00081 -0.00015 -0.00098 1.84022 A15 1.95305 -0.00121 0.00152 -0.00053 0.00104 1.95409 A16 2.07717 0.00011 -0.00009 0.00114 0.00107 2.07823 A17 1.85301 0.00021 -0.00093 -0.00037 -0.00129 1.85172 A18 1.87744 -0.00027 0.00088 -0.00032 0.00057 1.87801 A19 1.84943 0.00058 -0.00068 0.00007 -0.00069 1.84875 A20 1.95016 -0.00051 -0.00010 -0.00040 -0.00057 1.94958 A21 1.95057 0.00017 -0.00017 -0.00009 -0.00026 1.95031 A22 1.84509 -0.00094 -0.00088 0.00108 0.00022 1.84531 A23 1.89002 0.00038 -0.00105 0.00063 -0.00047 1.88956 A24 1.83974 0.00113 0.00134 -0.00018 0.00116 1.84090 A25 1.99384 -0.00003 0.00066 -0.00019 0.00047 1.99432 A26 1.93905 -0.00081 0.00004 -0.00121 -0.00114 1.93791 A27 2.07258 -0.00270 -0.00342 0.00145 -0.00205 2.07053 A28 2.29764 0.00253 0.00351 -0.00081 0.00268 2.30031 A29 1.86877 0.00020 0.00009 0.00012 0.00020 1.86897 A30 2.12336 -0.00025 0.00084 0.00027 0.00112 2.12448 A31 1.96307 0.00037 -0.00052 -0.00005 -0.00062 1.96245 A32 2.18634 -0.00011 0.00034 -0.00034 -0.00000 2.18634 A33 1.84407 0.00002 0.00117 -0.00033 0.00091 1.84498 A34 1.99657 -0.00130 0.00181 -0.00084 0.00123 1.99780 A35 2.42019 0.00132 -0.00061 -0.00023 -0.00061 2.41958 A36 2.29375 0.00034 -0.00090 0.00035 -0.00035 2.29340 A37 1.89343 -0.00026 -0.00078 0.00036 -0.00040 1.89302 A38 2.08735 -0.00010 0.00004 -0.00006 0.00011 2.08746 A39 2.25586 0.00013 0.00064 -0.00046 0.00020 2.25606 A40 1.92898 -0.00002 -0.00109 0.00037 -0.00076 1.92822 A41 2.09754 -0.00011 0.00054 0.00001 0.00056 2.09810 A42 1.99358 -0.00004 0.00036 0.00009 0.00047 1.99404 A43 2.18841 0.00007 0.00013 -0.00003 0.00012 2.18853 A44 2.10061 -0.00004 -0.00072 0.00001 -0.00069 2.09992 A45 2.04572 -0.00001 -0.00057 -0.00006 -0.00063 2.04509 A46 2.15127 0.00007 0.00051 -0.00009 0.00044 2.15171 A47 2.08576 -0.00006 -0.00001 0.00016 0.00014 2.08590 A48 2.00401 -0.00006 -0.00297 0.00035 -0.00254 2.00146 A49 2.10223 -0.00004 -0.00344 0.00018 -0.00319 2.09904 A50 2.02392 0.00003 -0.00161 -0.00089 -0.00241 2.02151 A51 1.98623 -0.00009 -0.00056 0.00021 -0.00036 1.98587 A52 1.85493 -0.00033 0.00004 -0.00015 -0.00010 1.85482 A53 2.21178 0.00026 -0.00018 0.00013 -0.00001 2.21177 A54 2.21642 0.00007 0.00011 0.00002 0.00010 2.21652 A55 1.93417 0.00023 0.00156 -0.00052 0.00109 1.93525 A56 1.81389 -0.00055 -0.00098 0.00057 -0.00056 1.81333 A57 1.93862 0.00017 0.00026 -0.00091 -0.00064 1.93799 A58 1.96715 -0.00023 0.00116 -0.00030 0.00090 1.96805 A59 1.93352 -0.00013 -0.00021 -0.00011 -0.00034 1.93318 A60 1.87272 0.00051 -0.00191 0.00135 -0.00052 1.87221 A61 1.81531 0.00012 -0.00112 0.00020 -0.00104 1.81426 A62 1.92890 -0.00010 0.00023 -0.00067 -0.00042 1.92848 A63 1.96189 0.00004 0.00063 -0.00007 0.00061 1.96250 A64 1.93691 -0.00048 -0.00096 0.00029 -0.00064 1.93627 A65 1.92754 0.00039 0.00075 0.00025 0.00103 1.92857 A66 1.89320 0.00001 0.00042 0.00001 0.00040 1.89361 A67 1.98603 0.00023 0.00010 -0.00086 -0.00077 1.98526 A68 1.55477 -0.00008 0.00000 -0.00157 -0.00156 1.55321 A69 1.57134 0.00014 -0.00350 0.00273 -0.00075 1.57059 A70 1.49923 -0.00015 0.00061 0.00074 0.00133 1.50056 A71 1.66472 0.00005 0.00255 -0.00143 0.00112 1.66585 A72 1.97664 -0.00018 -0.00345 0.00061 -0.00283 1.97380 A73 1.97326 0.00006 0.00434 -0.00353 0.00075 1.97401 A74 1.79381 0.00050 -0.00050 0.00260 0.00213 1.79594 A75 1.86681 0.00003 -0.00131 0.00108 -0.00030 1.86652 A76 1.93247 -0.00023 -0.00069 0.00002 -0.00056 1.93191 A77 1.92132 -0.00019 0.00180 -0.00083 0.00092 1.92224 A78 1.99113 0.00000 0.00321 -0.00104 0.00216 1.99329 A79 1.86623 -0.00011 -0.00094 -0.00019 -0.00108 1.86515 A80 1.93781 -0.00007 -0.00527 0.00285 -0.00240 1.93540 A81 1.88106 0.00007 0.00231 -0.00160 0.00074 1.88180 A82 1.88121 0.00006 0.00029 -0.00031 -0.00005 1.88116 A83 1.90436 0.00007 0.00044 0.00020 0.00071 1.90507 A84 1.99921 -0.00012 0.00097 0.00044 0.00142 2.00063 A85 1.73004 -0.00006 -0.00185 0.00045 -0.00143 1.72861 A86 2.04728 0.00008 -0.00102 -0.00004 -0.00107 2.04621 A87 1.87675 0.00005 0.00472 -0.00233 0.00239 1.87913 A88 1.87845 0.00000 -0.00052 0.00059 0.00008 1.87854 A89 1.92056 0.00005 -0.00183 0.00058 -0.00129 1.91927 A90 1.87531 0.00009 0.00147 -0.00098 0.00049 1.87580 A91 1.84178 0.00000 0.00055 -0.00062 -0.00008 1.84170 A92 1.66008 -0.00000 -0.00249 0.00253 0.00004 1.66012 A93 2.14288 -0.00010 -0.00133 0.00111 -0.00022 2.14266 A94 1.92496 0.00001 -0.00025 0.00013 -0.00012 1.92484 A95 1.95087 0.00004 0.00181 -0.00180 0.00000 1.95087 A96 2.06709 0.00009 -0.00299 0.00224 -0.00075 2.06634 A97 1.87303 -0.00003 -0.00018 -0.00016 -0.00034 1.87268 A98 1.93991 0.00001 0.00066 -0.00007 0.00059 1.94050 A99 1.94330 -0.00002 -0.00026 0.00040 0.00014 1.94344 A100 1.89279 0.00001 0.00011 -0.00011 0.00000 1.89280 A101 1.92011 0.00002 -0.00046 0.00029 -0.00017 1.91994 A102 1.89415 0.00001 0.00013 -0.00035 -0.00023 1.89392 A103 2.07887 0.00105 -0.00214 0.00185 -0.00028 2.07858 A104 1.93277 -0.00047 0.00139 -0.00039 0.00100 1.93377 A105 1.89041 -0.00008 0.00595 -0.00678 -0.00085 1.88956 A106 1.91548 0.00020 -0.00758 0.00765 0.00003 1.91551 A107 1.91158 0.00011 -0.00259 0.00347 0.00091 1.91249 A108 1.91297 0.00019 0.00186 -0.00257 -0.00072 1.91225 A109 1.90021 0.00005 0.00110 -0.00142 -0.00038 1.89982 A110 3.23606 0.00020 -0.00095 0.00130 0.00038 3.23644 A111 3.16396 -0.00010 0.00316 -0.00069 0.00245 3.16641 A112 2.86079 -0.00007 -0.00103 -0.00107 -0.00208 2.85871 A113 3.11995 0.00012 0.00171 -0.00168 0.00004 3.11999 D1 0.67498 0.00029 0.01683 -0.01147 0.00537 0.68035 D2 3.02417 0.00029 0.01715 -0.01151 0.00565 3.02982 D3 -1.40131 0.00008 0.01884 -0.01426 0.00458 -1.39673 D4 -0.23314 -0.00009 0.03545 -0.03386 0.00160 -0.23154 D5 -2.54054 -0.00037 0.03421 -0.03353 0.00068 -2.53987 D6 1.86591 -0.00019 0.03384 -0.03250 0.00134 1.86725 D7 0.86262 0.00019 -0.00121 -0.00080 -0.00202 0.86061 D8 -1.20685 -0.00037 -0.00095 -0.00112 -0.00207 -1.20892 D9 2.97381 -0.00042 -0.00068 -0.00126 -0.00194 2.97187 D10 -3.09157 0.00049 -0.00066 0.00034 -0.00032 -3.09190 D11 -1.08413 0.00049 -0.00147 -0.00045 -0.00190 -1.08603 D12 1.08340 0.00027 -0.00110 0.00014 -0.00098 1.08242 D13 -0.97804 -0.00009 -0.00134 0.00126 -0.00008 -0.97813 D14 1.02940 -0.00009 -0.00215 0.00047 -0.00166 1.02774 D15 -3.08625 -0.00031 -0.00178 0.00106 -0.00074 -3.08699 D16 1.07047 0.00027 -0.00079 -0.00033 -0.00112 1.06935 D17 3.07791 0.00027 -0.00160 -0.00112 -0.00269 3.07522 D18 -1.03774 0.00005 -0.00123 -0.00053 -0.00177 -1.03951 D19 2.16330 -0.00053 -0.00213 0.00007 -0.00204 2.16126 D20 -2.11969 -0.00029 -0.00285 -0.00058 -0.00342 -2.12312 D21 -0.12661 -0.00024 -0.00259 -0.00108 -0.00365 -0.13026 D22 0.24770 0.00068 0.00723 -0.00115 0.00609 0.25379 D23 -1.86976 0.00116 0.00562 -0.00085 0.00478 -1.86497 D24 2.40489 0.00079 0.00827 -0.00231 0.00597 2.41086 D25 -1.84207 -0.00000 0.00767 -0.00146 0.00619 -1.83588 D26 2.32365 0.00048 0.00606 -0.00116 0.00489 2.32854 D27 0.31511 0.00011 0.00871 -0.00263 0.00608 0.32119 D28 2.46489 -0.00039 0.00865 -0.00092 0.00773 2.47262 D29 0.34743 0.00010 0.00703 -0.00063 0.00643 0.35386 D30 -1.66111 -0.00027 0.00969 -0.00209 0.00762 -1.65349 D31 2.05927 0.00058 -0.00310 0.00265 -0.00045 2.05882 D32 -2.23120 0.00147 -0.00209 0.00301 0.00093 -2.23027 D33 -0.15190 0.00021 -0.00302 0.00249 -0.00053 -0.15243 D34 0.96763 -0.00044 -0.00741 0.00390 -0.00352 0.96412 D35 -1.81418 -0.00044 -0.00743 0.00078 -0.00668 -1.82086 D36 3.03569 -0.00015 -0.00740 0.00422 -0.00316 3.03253 D37 0.25388 -0.00015 -0.00742 0.00110 -0.00633 0.24755 D38 -1.07893 0.00007 -0.00568 0.00315 -0.00250 -1.08143 D39 2.42245 0.00007 -0.00570 0.00003 -0.00567 2.41678 D40 0.36762 -0.00004 0.00738 -0.00278 0.00459 0.37220 D41 -1.71221 0.00050 0.00904 -0.00290 0.00614 -1.70606 D42 2.45303 0.00052 0.00790 -0.00239 0.00550 2.45853 D43 -1.81823 -0.00055 0.00798 -0.00302 0.00495 -1.81328 D44 2.38513 -0.00000 0.00963 -0.00314 0.00651 2.39164 D45 0.26718 0.00001 0.00849 -0.00263 0.00587 0.27305 D46 2.38658 -0.00140 0.00574 -0.00177 0.00395 2.39053 D47 0.30676 -0.00086 0.00739 -0.00190 0.00550 0.31226 D48 -1.81119 -0.00084 0.00625 -0.00138 0.00486 -1.80633 D49 0.10152 -0.00039 0.00344 -0.00401 -0.00051 0.10101 D50 -2.89322 -0.00050 -0.00097 -0.00312 -0.00401 -2.89724 D51 2.96429 0.00024 0.00442 -0.00186 0.00256 2.96685 D52 -0.03045 0.00013 0.00001 -0.00096 -0.00094 -0.03139 D53 2.83032 -0.00056 0.00030 0.00311 0.00348 2.83380 D54 -0.29933 -0.00047 0.00168 0.00253 0.00425 -0.29509 D55 0.01752 -0.00004 0.00098 0.00002 0.00100 0.01852 D56 -3.11214 0.00005 0.00236 -0.00056 0.00177 -3.11036 D57 0.02984 -0.00018 -0.00099 0.00147 0.00048 0.03032 D58 2.98886 0.00020 0.01073 -0.00414 0.00660 2.99546 D59 -2.95861 -0.00028 -0.00564 0.00234 -0.00327 -2.96189 D60 0.00041 0.00010 0.00608 -0.00327 0.00285 0.00326 D61 2.97850 -0.00002 -0.00905 0.00398 -0.00510 2.97340 D62 -0.01759 0.00016 0.00158 -0.00141 0.00017 -0.01742 D63 0.08995 -0.00001 -0.02580 0.01187 -0.01398 0.07597 D64 -2.90613 0.00017 -0.01517 0.00648 -0.00871 -2.91484 D65 0.88238 -0.00012 0.00633 -0.00066 0.00568 0.88806 D66 -2.28615 0.00002 0.00709 -0.00210 0.00500 -2.28115 D67 -2.52710 0.00003 0.02398 -0.00896 0.01502 -2.51208 D68 0.58755 0.00017 0.02475 -0.01040 0.01434 0.60189 D69 -1.90847 -0.00005 -0.00728 0.00795 0.00073 -1.90775 D70 0.01131 -0.00008 -0.00272 0.00526 0.00256 0.01387 D71 2.02315 -0.00010 -0.00755 0.00638 -0.00113 2.02202 D72 0.81927 -0.00013 0.01326 -0.00212 0.01112 0.83039 D73 2.73905 -0.00015 0.01781 -0.00480 0.01295 2.75201 D74 -1.53230 -0.00018 0.01298 -0.00368 0.00927 -1.52303 D75 -0.01749 0.00015 0.00753 -0.00474 0.00280 -0.01470 D76 -3.11524 0.00020 0.00506 -0.00237 0.00271 -3.11253 D77 2.96529 -0.00004 -0.00416 0.00117 -0.00300 2.96229 D78 -0.13246 -0.00000 -0.00663 0.00354 -0.00308 -0.13554 D79 -0.00008 -0.00008 -0.00159 0.00086 -0.00073 -0.00081 D80 3.12954 -0.00016 -0.00298 0.00145 -0.00151 3.12803 D81 -3.01630 0.00003 0.00770 -0.00381 0.00385 -3.01246 D82 0.11331 -0.00006 0.00631 -0.00323 0.00307 0.11638 D83 -3.08910 0.00000 -0.00007 -0.00060 -0.00068 -3.08978 D84 0.08944 0.00006 0.00500 -0.00263 0.00237 0.09181 D85 0.09177 0.00003 -0.00229 0.00154 -0.00075 0.09102 D86 -3.01288 0.00009 0.00279 -0.00049 0.00230 -3.01058 D87 -3.11612 -0.00003 0.00020 0.00063 0.00082 -3.11530 D88 -0.00630 -0.00003 -0.00202 0.00087 -0.00116 -0.00746 D89 0.06452 0.00003 0.00553 -0.00152 0.00402 0.06854 D90 -3.10885 0.00003 0.00331 -0.00127 0.00204 -3.10681 D91 -2.98702 0.00005 0.00250 0.00093 0.00345 -2.98357 D92 -0.43464 -0.00006 -0.01121 0.00001 -0.01122 -0.44586 D93 0.18510 0.00004 0.00462 0.00070 0.00535 0.19044 D94 2.73748 -0.00007 -0.00909 -0.00022 -0.00933 2.72815 D95 -0.03282 -0.00004 0.00038 0.00008 0.00048 -0.03235 D96 3.07630 -0.00003 -0.00189 0.00033 -0.00156 3.07474 D97 3.10595 -0.00003 -0.00429 0.00183 -0.00243 3.10352 D98 -0.02129 0.00008 -0.00263 0.00113 -0.00150 -0.02279 D99 -0.42443 0.00014 -0.00864 0.00204 -0.00657 -0.43101 D100 1.64992 -0.00014 -0.00948 0.00151 -0.00799 1.64193 D101 -2.53306 -0.00018 -0.00912 0.00188 -0.00722 -2.54028 D102 -2.51970 0.00033 -0.01052 0.00248 -0.00801 -2.52771 D103 -0.44535 0.00005 -0.01137 0.00195 -0.00942 -0.45477 D104 1.65486 0.00001 -0.01100 0.00232 -0.00865 1.64620 D105 1.63030 0.00030 -0.00968 0.00188 -0.00779 1.62251 D106 -2.57853 0.00001 -0.01053 0.00134 -0.00920 -2.58773 D107 -0.47832 -0.00002 -0.01016 0.00172 -0.00844 -0.48676 D108 -1.13105 -0.00024 -0.00460 0.00203 -0.00263 -1.13368 D109 1.02650 0.00008 -0.00256 0.00063 -0.00192 1.02458 D110 -3.10270 0.00004 -0.00250 0.00108 -0.00137 -3.10406 D111 1.71559 0.00004 -0.00406 0.01101 0.00695 1.72254 D112 -0.59794 0.00011 -0.00377 0.01072 0.00695 -0.59098 D113 -2.59278 0.00007 -0.00494 0.01189 0.00695 -2.58582 D114 0.19353 0.00008 -0.00255 0.00438 0.00181 0.19534 D115 2.32056 0.00003 -0.00371 0.00357 -0.00018 2.32038 D116 -1.89205 0.00013 0.00017 0.00243 0.00258 -1.88947 D117 3.05231 0.00002 -0.00341 0.00313 -0.00028 3.05203 D118 -1.10384 -0.00004 -0.00457 0.00232 -0.00227 -1.10611 D119 0.96673 0.00007 -0.00068 0.00118 0.00050 0.96722 D120 -2.66550 -0.00004 -0.01851 0.01197 -0.00654 -2.67204 D121 -0.59557 0.00001 -0.01385 0.00871 -0.00517 -0.60074 D122 1.47682 -0.00001 -0.01774 0.01084 -0.00699 1.46983 D123 -0.54974 -0.00004 -0.01991 0.01085 -0.00899 -0.55873 D124 1.52020 0.00001 -0.01524 0.00759 -0.00763 1.51257 D125 -2.69060 -0.00001 -0.01914 0.00972 -0.00944 -2.70004 D126 1.52785 0.00003 -0.01511 0.00952 -0.00550 1.52236 D127 -2.68540 0.00009 -0.01045 0.00626 -0.00413 -2.68953 D128 -0.61301 0.00007 -0.01434 0.00839 -0.00595 -0.61895 D129 -2.87053 -0.00006 -0.01569 0.00709 -0.00864 -2.87917 D130 -0.79269 -0.00005 -0.01152 0.00435 -0.00716 -0.79985 D131 1.28293 -0.00008 -0.01439 0.00607 -0.00830 1.27463 D132 0.55186 0.00001 -0.01465 0.00816 -0.00656 0.54530 D133 2.62970 0.00001 -0.01048 0.00541 -0.00509 2.62462 D134 -1.57786 -0.00001 -0.01335 0.00714 -0.00622 -1.58409 D135 -2.88630 0.00015 -0.01390 0.00859 -0.00533 -2.89163 D136 -0.89446 0.00013 -0.00915 0.00631 -0.00283 -0.89729 D137 1.16955 0.00019 -0.01316 0.00731 -0.00584 1.16372 D138 0.27693 0.00003 -0.01562 0.01027 -0.00537 0.27157 D139 2.26878 0.00001 -0.01086 0.00799 -0.00287 2.26591 D140 -1.95039 0.00006 -0.01487 0.00899 -0.00587 -1.95627 D141 -2.27210 -0.00001 -0.03268 0.02596 -0.00671 -2.27881 D142 -0.33940 0.00009 -0.03220 0.02602 -0.00618 -0.34559 D143 2.10910 -0.00002 -0.03256 0.02592 -0.00665 2.10246 D144 2.79035 0.00001 0.01618 -0.00880 0.00739 2.79774 D145 -1.42590 0.00000 0.01658 -0.00906 0.00752 -1.41838 D146 0.68817 0.00001 0.01701 -0.00929 0.00773 0.69590 D147 0.22093 0.00024 -0.12503 0.12802 0.00301 0.22394 D148 2.31737 0.00005 -0.12351 0.12777 0.00419 2.32156 D149 -1.89339 0.00017 -0.12325 0.12644 0.00324 -1.89015 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.028466 0.001800 NO RMS Displacement 0.007035 0.001200 NO Predicted change in Energy=-8.742821D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:43:20 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.087547 14.194625 -0.067327 2 8 0 21.393578 13.815892 -0.659111 3 8 0 19.519335 13.503816 1.188336 4 8 0 19.988853 15.816336 0.286282 5 6 0 20.602005 16.715435 -0.687798 6 1 0 20.245777 16.439669 -1.686301 7 1 0 21.688793 16.597773 -0.654949 8 6 0 20.300027 18.189569 -0.466422 9 1 0 20.782690 18.714418 -1.298731 10 8 0 18.868975 18.478411 -0.579579 11 6 0 18.374379 19.094004 0.570576 12 1 0 17.986955 20.094650 0.359817 13 7 0 17.179219 18.280208 0.986959 14 6 0 17.337636 16.953388 1.188581 15 1 0 18.315661 16.482265 1.148364 16 7 0 16.179421 16.309690 1.257330 17 6 0 15.200536 17.273428 1.049551 18 6 0 13.798041 17.159551 0.833786 19 8 0 13.096247 16.142392 0.764173 20 7 0 13.223335 18.435146 0.633883 21 1 0 12.215035 18.424949 0.521414 22 6 0 13.923592 19.622952 0.541289 23 7 0 13.195805 20.763362 0.378571 24 1 0 13.743965 21.588447 0.171749 25 1 0 12.279268 20.726437 -0.044751 26 7 0 15.232355 19.698400 0.639425 27 6 0 15.828492 18.513903 0.878592 28 6 0 20.768385 18.866203 0.850080 29 1 0 21.500206 18.240372 1.371726 30 6 0 19.472201 19.054842 1.648753 31 1 0 19.308145 18.215176 2.332790 32 1 0 19.514401 19.974987 2.233985 33 8 0 21.294872 20.146056 0.600337 34 78 0 16.344466 14.264494 1.291189 35 7 0 17.725704 14.438271 2.837626 36 7 0 14.908587 14.123919 -0.226956 37 7 0 17.062516 12.309922 1.067243 38 1 0 16.789510 11.853947 0.196680 39 1 0 18.102028 12.519629 1.009035 40 1 0 16.881086 11.655252 1.829358 41 1 0 14.519196 13.188689 -0.349279 42 1 0 14.131324 14.759846 0.034011 43 1 0 15.297153 14.420120 -1.124663 44 1 0 17.771327 15.379469 3.229676 45 1 0 17.540405 13.801372 3.613681 46 1 0 18.647397 14.181930 2.363869 47 15 0 22.724952 20.131576 -0.339037 48 8 0 22.335047 20.432601 -1.759791 49 8 0 23.452564 18.878768 0.055995 50 8 0 23.380302 21.469399 0.369952 51 6 0 23.880725 22.501199 -0.468007 52 1 0 23.935736 23.414189 0.136524 53 1 0 24.890642 22.263131 -0.831337 54 1 0 23.229574 22.663319 -1.332626 55 8 0 18.854536 14.006813 -1.173975 56 6 0 19.182344 13.812779 -2.557903 57 1 0 20.244555 13.589523 -2.677121 58 1 0 18.585990 12.975122 -2.938060 59 1 0 18.930500 14.714484 -3.128210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1259969 0.0611849 0.0450056 Leave Link 202 at Mon Dec 8 19:43:20 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4709.6164143465 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:43:20 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= 19306 NPrTT= 120500 LenC2= 15272 LenP2D= 50732. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.44D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:43:20 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:43:20 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001599 -0.003603 0.003818 Rot= 1.000000 -0.000008 -0.000082 -0.000062 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31104064623 Leave Link 401 at Mon Dec 8 19:43:22 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47398065134 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47398065134 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.939 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=1.11D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 E= -2465.47420000908 Delta-E= -0.000219357746 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47420000908 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.104D+01 Coeff: -0.397D-01 0.104D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=3.51D-04 DE=-2.19D-04 OVMax= 4.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.20D-06 CP: 1.00D+00 1.07D+00 E= -2465.47419960175 Delta-E= 0.000000407327 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47420000908 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.637D+00 0.399D+00 Coeff: -0.362D-01 0.637D+00 0.399D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=3.14D-04 DE= 4.07D-07 OVMax= 2.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.08D+00 5.12D-01 E= -2465.47420322062 Delta-E= -0.000003618867 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47420322062 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.163D+00 0.186D+00 0.662D+00 Coeff: -0.112D-01 0.163D+00 0.186D+00 0.662D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.02D-04 DE=-3.62D-06 OVMax= 1.60D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 1.00D+00 1.08D+00 5.72D-01 7.78D-01 E= -2465.47420331487 Delta-E= -0.000000094254 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47420331487 IErMin= 5 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.320D-01 0.744D-01 0.431D+00 0.465D+00 Coeff: -0.301D-02 0.320D-01 0.744D-01 0.431D+00 0.465D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=4.32D-05 DE=-9.43D-08 OVMax= 9.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.08D+00 5.72D-01 8.50D-01 5.75D-01 E= -2465.47420336241 Delta-E= -0.000000047533 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47420336241 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03-0.384D-02 0.175D-01 0.157D+00 0.263D+00 0.567D+00 Coeff: -0.243D-03-0.384D-02 0.175D-01 0.157D+00 0.263D+00 0.567D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.05D-05 DE=-4.75D-08 OVMax= 2.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.08D+00 5.76D-01 8.65D-01 6.55D-01 CP: 6.24D-01 E= -2465.47420336567 Delta-E= -0.000000003265 Rises=F Damp=F DIIS: error= 8.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47420336567 IErMin= 7 ErrMin= 8.79D-07 ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 4.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.664D-02 0.225D-02 0.499D-01 0.115D+00 0.372D+00 Coeff-Com: 0.467D+00 Coeff: 0.202D-03-0.664D-02 0.225D-02 0.499D-01 0.115D+00 0.372D+00 Coeff: 0.467D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=4.50D-06 DE=-3.27D-09 OVMax= 8.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.08D+00 5.77D-01 8.68D-01 6.48D-01 CP: 7.20D-01 6.78D-01 E= -2465.47420336661 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47420336661 IErMin= 8 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 8.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.291D-02-0.809D-03 0.739D-02 0.272D-01 0.115D+00 Coeff-Com: 0.212D+00 0.642D+00 Coeff: 0.126D-03-0.291D-02-0.809D-03 0.739D-02 0.272D-01 0.115D+00 Coeff: 0.212D+00 0.642D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.34D-06 DE=-9.35D-10 OVMax= 1.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.08D+00 5.77D-01 8.69D-01 6.55D-01 CP: 7.37D-01 7.42D-01 9.24D-01 E= -2465.47420336646 Delta-E= 0.000000000144 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.47420336661 IErMin= 9 ErrMin= 6.78D-08 ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-04-0.383D-03-0.825D-03-0.478D-02-0.543D-02-0.355D-02 Coeff-Com: 0.336D-01 0.350D+00 0.631D+00 Coeff: 0.328D-04-0.383D-03-0.825D-03-0.478D-02-0.543D-02-0.355D-02 Coeff: 0.336D-01 0.350D+00 0.631D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.07D-09 MaxDP=6.82D-07 DE= 1.44D-10 OVMax= 9.15D-07 SCF Done: E(RB3LYP) = -2465.47420337 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0386 KE= 2.373835042236D+03 PE=-1.518791177118D+04 EE= 5.638986111235D+03 Leave Link 502 at Mon Dec 8 19:43:47 2025, MaxMem= 4026531840 cpu: 605.2 elap: 25.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:43:47 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= 19306 NPrTT= 120500 LenC2= 15272 LenP2D= 50732. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:43:48 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:43:48 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:43:57 2025, MaxMem= 4026531840 cpu: 220.9 elap: 9.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26431335D+01-3.95228056D+00 1.81973134D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000629122 0.000719622 0.000999752 2 8 0.000232073 -0.000044296 0.000058136 3 8 0.000018371 0.000333455 0.000183436 4 8 0.000029479 -0.000506322 -0.000529839 5 6 0.000132368 -0.000118058 0.000239417 6 1 -0.000115338 -0.000084746 -0.000112357 7 1 -0.000049886 -0.000033028 0.000059045 8 6 0.000064722 0.000223377 -0.000189875 9 1 0.000043984 -0.000013085 0.000024128 10 8 -0.000074036 -0.000165604 0.000119481 11 6 0.000055287 0.000313951 0.000454214 12 1 -0.000020544 0.000002034 0.000016855 13 7 -0.000240833 -0.000176371 -0.000815528 14 6 -0.000102619 -0.000209685 0.000007859 15 1 0.000084095 -0.000003277 -0.000013133 16 7 -0.000087066 -0.000241428 -0.000375433 17 6 -0.000357592 0.000113279 0.000182152 18 6 0.000451889 0.000523549 -0.000032050 19 8 -0.000316552 -0.000280544 -0.000027721 20 7 0.000023346 -0.000104469 -0.000040690 21 1 -0.000023285 -0.000037882 0.000036422 22 6 -0.000484998 0.000396528 0.000026240 23 7 0.000254032 -0.000428213 0.000056723 24 1 0.000031035 0.000031058 0.000002023 25 1 -0.000008769 0.000023316 -0.000032390 26 7 0.000203234 -0.000114415 -0.000032817 27 6 0.000234676 0.000250418 0.000418284 28 6 0.000183537 -0.000034706 0.000133530 29 1 -0.000043275 -0.000044608 0.000007793 30 6 -0.000104472 0.000128622 -0.000149220 31 1 0.000037792 0.000010027 -0.000013200 32 1 -0.000014322 -0.000003348 0.000033486 33 8 -0.000082432 -0.000095343 0.000030535 34 78 0.000209257 0.000098956 -0.000023959 35 7 0.000233578 -0.000167591 -0.000086325 36 7 -0.000122762 -0.000265392 -0.000109323 37 7 0.000355775 0.000008088 0.000412541 38 1 0.000019178 0.000090406 0.000003553 39 1 -0.000456915 -0.000012238 -0.000212085 40 1 -0.000064091 -0.000113759 -0.000064061 41 1 0.000132704 0.000070982 0.000039747 42 1 0.000075164 0.000101415 -0.000002890 43 1 -0.000045265 0.000049259 -0.000024660 44 1 0.000101286 -0.000082759 -0.000124456 45 1 0.000163863 -0.000062867 -0.000090772 46 1 0.000023804 0.000098491 0.000132490 47 15 0.000204054 0.000245896 0.000077759 48 8 0.000054217 -0.000049780 0.000004127 49 8 -0.000046848 0.000027738 -0.000076242 50 8 -0.000058212 -0.000157212 -0.000096208 51 6 0.000020937 0.000077425 -0.000042040 52 1 0.000011132 -0.000009245 0.000019955 53 1 -0.000017105 -0.000014596 0.000028274 54 1 -0.000016358 -0.000026586 0.000017519 55 8 0.000598816 -0.000764911 -0.000540510 56 6 -0.000709799 0.000676999 -0.000278877 57 1 0.000147885 -0.000217183 0.000429555 58 1 -0.000101879 -0.000140426 -0.000005848 59 1 -0.000037192 0.000209085 -0.000112519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999752 RMS 0.000237486 Leave Link 716 at Mon Dec 8 19:43:57 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 0.002834638 RMS 0.000394749 Search for a local minimum. Step number 53 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39475D-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= -9.68D-06 DEPred=-8.74D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 2.0320D+00 2.0546D-01 Trust test= 1.11D+00 RLast= 6.85D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 ITU= 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00070 0.00125 0.00205 0.00261 0.00504 Eigenvalues --- 0.00586 0.00662 0.00744 0.01041 0.01049 Eigenvalues --- 0.01262 0.01277 0.01348 0.01615 0.01675 Eigenvalues --- 0.01777 0.01877 0.01982 0.02146 0.02262 Eigenvalues --- 0.02390 0.02402 0.02537 0.02819 0.02918 Eigenvalues --- 0.03038 0.03193 0.03287 0.03367 0.03461 Eigenvalues --- 0.03541 0.03683 0.03888 0.03919 0.04316 Eigenvalues --- 0.04422 0.04481 0.04803 0.05190 0.05455 Eigenvalues --- 0.05629 0.05750 0.05990 0.06216 0.06556 Eigenvalues --- 0.06859 0.06944 0.07172 0.07619 0.08039 Eigenvalues --- 0.08609 0.09132 0.09785 0.09951 0.10216 Eigenvalues --- 0.10297 0.10613 0.11706 0.11862 0.12264 Eigenvalues --- 0.12875 0.13409 0.13624 0.14117 0.14355 Eigenvalues --- 0.14983 0.15238 0.15334 0.15476 0.15665 Eigenvalues --- 0.15807 0.15858 0.15879 0.15956 0.15969 Eigenvalues --- 0.15981 0.15996 0.16020 0.16030 0.16044 Eigenvalues --- 0.16091 0.16157 0.16375 0.16608 0.16844 Eigenvalues --- 0.17183 0.17533 0.17722 0.19095 0.19548 Eigenvalues --- 0.19697 0.20408 0.20877 0.21160 0.21751 Eigenvalues --- 0.22319 0.23549 0.23669 0.23950 0.24641 Eigenvalues --- 0.24846 0.24958 0.25013 0.25141 0.25313 Eigenvalues --- 0.25450 0.25524 0.26716 0.27289 0.27650 Eigenvalues --- 0.28012 0.28834 0.29917 0.31865 0.32787 Eigenvalues --- 0.33299 0.33685 0.33979 0.34185 0.34223 Eigenvalues --- 0.34303 0.34329 0.34354 0.34424 0.34459 Eigenvalues --- 0.34464 0.34617 0.34687 0.34747 0.35015 Eigenvalues --- 0.35090 0.35932 0.36176 0.36841 0.37636 Eigenvalues --- 0.38748 0.40595 0.41229 0.41797 0.42926 Eigenvalues --- 0.43082 0.43286 0.43429 0.43494 0.43638 Eigenvalues --- 0.43688 0.43857 0.43925 0.44208 0.44309 Eigenvalues --- 0.44739 0.46736 0.47093 0.49500 0.49846 Eigenvalues --- 0.50896 0.51622 0.53053 0.54343 0.57960 Eigenvalues --- 0.61650 0.62828 0.65316 0.66347 0.66511 Eigenvalues --- 0.69368 0.77323 0.92712 1.65182 3.04089 Eigenvalues --- 23.35698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.11272491D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.68D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1757396782D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.09D-06 Info= 0 Equed=N FErr= 1.01D-10 BErr= 5.09D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.81D-06 Info= 0 Equed=N FErr= 5.28D-11 BErr= 5.60D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04710 -0.96443 0.91493 -0.98656 -0.87274 RFO-DIIS coefs: 2.20397 -0.57803 -0.30308 -0.46115 0.00000 Iteration 1 RMS(Cart)= 0.03873709 RMS(Int)= 0.00273730 Iteration 2 RMS(Cart)= 0.00370841 RMS(Int)= 0.00005182 Iteration 3 RMS(Cart)= 0.00003842 RMS(Int)= 0.00004446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 ITry= 1 IFail=0 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80251 0.00019 0.00002 -0.00007 -0.00005 2.80246 R2 2.91335 -0.00001 0.00074 -0.00068 0.00006 2.91341 R3 3.14214 -0.00094 0.00300 -0.00162 0.00138 3.14352 R4 3.15095 0.00043 -0.00025 0.00087 0.00062 3.15157 R5 2.76001 0.00016 0.00045 -0.00032 0.00013 2.76014 R6 2.07005 0.00016 -0.00071 0.00055 -0.00017 2.06989 R7 2.06667 -0.00004 0.00034 -0.00039 -0.00004 2.06662 R8 2.87417 -0.00018 -0.00042 0.00049 0.00007 2.87424 R9 2.07110 -0.00001 -0.00026 0.00003 -0.00023 2.07087 R10 2.76711 -0.00014 0.00006 0.00030 0.00041 2.76752 R11 2.93387 0.00000 -0.00009 0.00008 -0.00005 2.93381 R12 2.63645 -0.00034 -0.00082 0.00016 -0.00058 2.63587 R13 2.06647 0.00001 -0.00016 0.00015 -0.00001 2.06646 R14 2.84342 -0.00020 -0.00043 0.00033 -0.00010 2.84332 R15 2.90871 -0.00012 0.00069 -0.00020 0.00049 2.90920 R16 2.55372 -0.00003 -0.00090 0.00062 -0.00026 2.55346 R17 2.59851 -0.00021 0.00096 -0.00081 0.00017 2.59867 R18 2.05286 0.00008 -0.00084 0.00072 -0.00012 2.05274 R19 2.50739 -0.00051 -0.00017 0.00038 0.00021 2.50760 R20 2.62541 0.00053 -0.00072 0.00040 -0.00034 2.62507 R21 3.87795 0.00025 -0.00053 0.00056 0.00002 3.87797 R22 2.69013 -0.00010 0.00089 -0.00058 0.00030 2.69044 R23 2.64719 0.00042 -0.00032 0.00020 -0.00014 2.64705 R24 2.33897 0.00041 -0.00103 0.00075 -0.00028 2.33869 R25 2.67073 -0.00009 0.00068 -0.00052 0.00017 2.67090 R26 1.91733 0.00002 -0.00007 0.00007 -0.00000 1.91732 R27 2.61153 0.00002 0.00019 -0.00009 0.00011 2.61164 R28 2.57495 -0.00046 0.00106 -0.00095 0.00011 2.57505 R29 2.48424 0.00018 -0.00052 0.00044 -0.00007 2.48417 R30 1.91229 0.00004 -0.00033 0.00030 -0.00004 1.91225 R31 1.90910 0.00002 -0.00042 0.00037 -0.00006 1.90904 R32 2.54631 -0.00013 0.00029 -0.00017 0.00012 2.54643 R33 2.06952 -0.00000 -0.00022 0.00004 -0.00018 2.06935 R34 2.89909 -0.00005 0.00005 0.00012 0.00011 2.89919 R35 2.65746 0.00003 0.00136 -0.00103 0.00032 2.65778 R36 2.06997 -0.00002 -0.00009 0.00005 -0.00004 2.06993 R37 2.06227 0.00001 -0.00013 0.00014 0.00001 2.06227 R38 3.23345 0.00016 0.00096 0.00007 0.00103 3.23449 R39 3.93203 0.00021 -0.00111 0.00072 -0.00039 3.93164 R40 3.95774 0.00004 0.00052 0.00008 0.00059 3.95833 R41 3.95766 -0.00005 -0.00062 0.00028 -0.00034 3.95732 R42 1.92867 -0.00012 0.00033 -0.00042 -0.00009 1.92858 R43 1.92922 -0.00006 0.00032 -0.00026 0.00006 1.92928 R44 2.01739 -0.00006 0.00089 -0.00049 0.00040 2.01778 R45 1.92830 -0.00012 0.00033 -0.00037 -0.00004 1.92826 R46 1.96081 0.00000 0.00014 -0.00022 -0.00009 1.96072 R47 1.93140 0.00002 -0.00021 0.00012 -0.00009 1.93131 R48 1.92745 -0.00005 0.00003 -0.00013 -0.00010 1.92735 R49 2.00698 -0.00044 0.00106 -0.00101 0.00005 2.00703 R50 1.92931 0.00004 0.00004 -0.00004 -0.00000 1.92930 R51 2.84162 -0.00003 -0.00056 0.00015 -0.00041 2.84121 R52 2.83773 -0.00007 0.00015 -0.00013 0.00002 2.83776 R53 3.11772 -0.00016 0.00047 -0.00080 -0.00032 3.11739 R54 2.68395 0.00001 -0.00012 0.00007 -0.00006 2.68389 R55 2.07184 0.00000 0.00014 -0.00001 0.00013 2.07197 R56 2.07751 -0.00002 0.00005 -0.00011 -0.00006 2.07745 R57 2.06823 -0.00001 -0.00018 -0.00006 -0.00024 2.06800 R58 2.71251 -0.00026 0.00146 -0.00084 0.00063 2.71314 R59 2.06348 0.00014 -0.00009 0.00025 0.00016 2.06364 R60 2.07167 0.00016 -0.00187 0.00070 -0.00117 2.07050 R61 2.07160 0.00024 0.00073 0.00037 0.00110 2.07270 A1 2.13549 0.00006 0.00214 -0.00006 0.00205 2.13754 A2 1.96732 -0.00005 -0.00160 -0.00037 -0.00197 1.96535 A3 1.93651 0.00020 -0.00052 0.00086 0.00033 1.93684 A4 1.81516 -0.00046 0.00016 -0.00029 -0.00011 1.81505 A5 1.79009 0.00031 -0.00554 0.00018 -0.00536 1.78473 A6 1.77942 -0.00007 0.00604 -0.00038 0.00567 1.78508 A7 2.01934 0.00254 0.00271 -0.00048 0.00223 2.02157 A8 1.89276 0.00079 0.00163 -0.00012 0.00151 1.89427 A9 1.90808 0.00087 0.00159 -0.00105 0.00054 1.90861 A10 2.00008 -0.00283 -0.00171 0.00074 -0.00097 1.99911 A11 1.90018 -0.00022 -0.00110 0.00066 -0.00044 1.89973 A12 1.88820 0.00071 0.00043 -0.00045 -0.00002 1.88818 A13 1.87256 0.00076 -0.00090 0.00026 -0.00064 1.87192 A14 1.84022 0.00089 -0.00046 -0.00001 -0.00051 1.83971 A15 1.95409 -0.00071 0.00046 -0.00021 0.00035 1.95444 A16 2.07823 -0.00073 -0.00016 -0.00027 -0.00038 2.07785 A17 1.85172 0.00002 -0.00216 0.00130 -0.00083 1.85089 A18 1.87801 -0.00007 0.00095 -0.00078 0.00019 1.87820 A19 1.84875 0.00067 0.00108 0.00015 0.00105 1.84980 A20 1.94958 -0.00055 0.00063 -0.00003 0.00042 1.95000 A21 1.95031 0.00047 -0.00115 0.00061 -0.00052 1.94979 A22 1.84531 -0.00119 0.00278 -0.00202 0.00082 1.84613 A23 1.88956 0.00025 0.00047 0.00022 0.00058 1.89014 A24 1.84090 0.00076 -0.00019 -0.00038 -0.00060 1.84030 A25 1.99432 -0.00034 0.00005 0.00033 0.00040 1.99472 A26 1.93791 -0.00002 -0.00179 0.00105 -0.00070 1.93721 A27 2.07053 -0.00183 0.00196 -0.00039 0.00150 2.07203 A28 2.30031 0.00172 -0.00064 0.00037 -0.00029 2.30002 A29 1.86897 0.00011 0.00017 -0.00018 -0.00003 1.86894 A30 2.12448 -0.00019 -0.00004 -0.00004 -0.00010 2.12437 A31 1.96245 0.00027 -0.00012 0.00012 -0.00001 1.96245 A32 2.18634 -0.00008 0.00029 -0.00018 0.00008 2.18642 A33 1.84498 -0.00014 0.00022 -0.00027 -0.00006 1.84492 A34 1.99780 -0.00047 -0.00059 0.00013 -0.00040 1.99740 A35 2.41958 0.00063 -0.00164 0.00083 -0.00073 2.41885 A36 2.29340 0.00017 0.00022 0.00004 0.00033 2.29373 A37 1.89302 -0.00009 0.00024 -0.00013 0.00013 1.89315 A38 2.08746 -0.00011 0.00030 -0.00015 0.00020 2.08765 A39 2.25606 0.00007 0.00036 -0.00014 0.00023 2.25629 A40 1.92822 0.00011 -0.00090 0.00073 -0.00019 1.92804 A41 2.09810 -0.00018 0.00055 -0.00060 -0.00005 2.09805 A42 1.99404 -0.00005 0.00020 -0.00020 0.00002 1.99406 A43 2.18853 0.00002 0.00046 -0.00033 0.00015 2.18868 A44 2.09992 0.00003 -0.00073 0.00056 -0.00016 2.09976 A45 2.04509 0.00008 -0.00064 0.00058 -0.00006 2.04503 A46 2.15171 -0.00003 0.00044 -0.00035 0.00009 2.15180 A47 2.08590 -0.00006 0.00020 -0.00023 -0.00003 2.08586 A48 2.00146 -0.00002 0.00038 -0.00029 0.00000 2.00147 A49 2.09904 0.00003 -0.00026 0.00014 -0.00020 2.09884 A50 2.02151 -0.00001 0.00147 -0.00113 0.00024 2.02175 A51 1.98587 -0.00001 -0.00066 0.00053 -0.00013 1.98574 A52 1.85482 -0.00015 -0.00056 0.00049 -0.00007 1.85476 A53 2.21177 0.00014 -0.00006 -0.00005 -0.00010 2.21167 A54 2.21652 0.00001 0.00065 -0.00046 0.00018 2.21669 A55 1.93525 0.00019 -0.00021 -0.00046 -0.00057 1.93469 A56 1.81333 -0.00065 0.00066 0.00038 0.00073 1.81406 A57 1.93799 0.00021 0.00081 -0.00055 0.00030 1.93829 A58 1.96805 -0.00021 -0.00037 -0.00033 -0.00063 1.96742 A59 1.93318 -0.00012 -0.00077 0.00025 -0.00057 1.93260 A60 1.87221 0.00057 0.00003 0.00075 0.00086 1.87307 A61 1.81426 0.00023 0.00194 0.00024 0.00188 1.81615 A62 1.92848 -0.00007 0.00034 -0.00063 -0.00024 1.92824 A63 1.96250 -0.00005 -0.00079 0.00046 -0.00020 1.96230 A64 1.93627 -0.00045 0.00038 -0.00035 0.00008 1.93635 A65 1.92857 0.00029 -0.00106 0.00040 -0.00057 1.92800 A66 1.89361 0.00003 -0.00068 -0.00012 -0.00086 1.89274 A67 1.98526 0.00034 -0.00003 -0.00002 -0.00005 1.98521 A68 1.55321 0.00046 -0.00322 0.00189 -0.00130 1.55191 A69 1.57059 -0.00018 0.00231 -0.00078 0.00156 1.57215 A70 1.50056 -0.00031 0.00193 -0.00056 0.00140 1.50195 A71 1.66585 -0.00005 -0.00056 -0.00080 -0.00140 1.66445 A72 1.97380 -0.00003 -0.00014 0.00038 0.00025 1.97405 A73 1.97401 0.00008 -0.00195 0.00071 -0.00131 1.97270 A74 1.79594 0.00018 0.00124 -0.00100 0.00024 1.79618 A75 1.86652 -0.00003 -0.00171 0.00173 -0.00004 1.86647 A76 1.93191 -0.00011 0.00242 -0.00121 0.00131 1.93322 A77 1.92224 -0.00009 0.00053 -0.00083 -0.00039 1.92184 A78 1.99329 -0.00009 -0.00002 -0.00038 -0.00040 1.99289 A79 1.86515 -0.00010 0.00075 -0.00094 -0.00016 1.86499 A80 1.93540 0.00009 -0.00087 0.00105 0.00019 1.93559 A81 1.88180 0.00008 -0.00049 0.00095 0.00049 1.88228 A82 1.88116 0.00006 0.00011 -0.00009 0.00001 1.88117 A83 1.90507 -0.00005 0.00048 -0.00062 -0.00011 1.90496 A84 2.00063 -0.00009 -0.00194 0.00008 -0.00186 1.99877 A85 1.72861 -0.00011 0.00229 -0.00107 0.00117 1.72979 A86 2.04621 0.00016 -0.00034 0.00115 0.00081 2.04702 A87 1.87913 -0.00004 -0.00016 -0.00113 -0.00126 1.87788 A88 1.87854 -0.00001 0.00142 -0.00060 0.00084 1.87938 A89 1.91927 0.00008 -0.00122 0.00146 0.00014 1.91941 A90 1.87580 0.00006 -0.00181 0.00054 -0.00128 1.87452 A91 1.84170 0.00001 -0.00145 0.00045 -0.00100 1.84070 A92 1.66012 -0.00003 0.00426 -0.00052 0.00374 1.66386 A93 2.14266 -0.00009 0.00194 -0.00056 0.00138 2.14404 A94 1.92484 0.00003 0.00098 -0.00038 0.00060 1.92544 A95 1.95087 0.00004 -0.00339 0.00055 -0.00284 1.94803 A96 2.06634 0.00006 0.00318 0.00027 0.00345 2.06979 A97 1.87268 -0.00001 0.00067 -0.00035 0.00032 1.87300 A98 1.94050 -0.00003 -0.00066 -0.00010 -0.00076 1.93974 A99 1.94344 -0.00004 0.00110 -0.00044 0.00066 1.94409 A100 1.89280 0.00001 0.00011 -0.00005 0.00006 1.89286 A101 1.91994 0.00003 -0.00023 0.00053 0.00030 1.92025 A102 1.89392 0.00004 -0.00099 0.00042 -0.00057 1.89335 A103 2.07858 0.00097 -0.00450 0.00442 -0.00008 2.07850 A104 1.93377 -0.00068 -0.00081 -0.00280 -0.00362 1.93015 A105 1.88956 -0.00001 -0.01225 0.00108 -0.01115 1.87841 A106 1.91551 0.00019 0.01176 0.00012 0.01190 1.92741 A107 1.91249 0.00010 0.00918 -0.00225 0.00691 1.91940 A108 1.91225 0.00030 -0.00603 0.00283 -0.00321 1.90904 A109 1.89982 0.00010 -0.00188 0.00104 -0.00080 1.89902 A110 3.23644 -0.00023 0.00175 -0.00157 0.00016 3.23660 A111 3.16641 -0.00036 0.00137 -0.00135 -0.00000 3.16641 A112 2.85871 0.00014 -0.00133 0.00191 0.00055 2.85927 A113 3.11999 0.00021 -0.00144 0.00047 -0.00096 3.11903 D1 0.68035 0.00023 -0.01678 -0.00072 -0.01750 0.66285 D2 3.02982 -0.00012 -0.01504 -0.00133 -0.01637 3.01344 D3 -1.39673 0.00006 -0.01899 -0.00134 -0.02033 -1.41706 D4 -0.23154 -0.00008 -0.06199 -0.00258 -0.06455 -0.29609 D5 -2.53987 -0.00051 -0.06025 -0.00319 -0.06348 -2.60335 D6 1.86725 -0.00009 -0.06068 -0.00282 -0.06348 1.80377 D7 0.86061 0.00035 -0.00204 -0.00060 -0.00264 0.85796 D8 -1.20892 -0.00035 -0.00257 -0.00072 -0.00329 -1.21222 D9 2.97187 -0.00005 -0.00142 -0.00078 -0.00221 2.96966 D10 -3.09190 0.00008 0.00158 0.00015 0.00173 -3.09017 D11 -1.08603 0.00027 -0.00100 0.00158 0.00062 -1.08541 D12 1.08242 -0.00008 0.00081 0.00137 0.00214 1.08456 D13 -0.97813 -0.00026 0.00286 0.00015 0.00301 -0.97512 D14 1.02774 -0.00008 0.00028 0.00158 0.00190 1.02964 D15 -3.08699 -0.00042 0.00209 0.00137 0.00342 -3.08357 D16 1.06935 0.00025 0.00131 0.00083 0.00214 1.07149 D17 3.07522 0.00044 -0.00127 0.00226 0.00103 3.07625 D18 -1.03951 0.00010 0.00054 0.00204 0.00255 -1.03697 D19 2.16126 -0.00124 0.00076 0.00133 0.00212 2.16338 D20 -2.12312 -0.00053 -0.00078 0.00196 0.00121 -2.12190 D21 -0.13026 -0.00030 -0.00021 0.00171 0.00153 -0.12874 D22 0.25379 0.00060 -0.00633 -0.00226 -0.00860 0.24519 D23 -1.86497 0.00114 -0.00617 -0.00185 -0.00800 -1.87297 D24 2.41086 0.00073 -0.00689 -0.00267 -0.00953 2.40133 D25 -1.83588 -0.00003 -0.00637 -0.00142 -0.00782 -1.84370 D26 2.32854 0.00051 -0.00621 -0.00100 -0.00722 2.32133 D27 0.32119 0.00010 -0.00693 -0.00182 -0.00875 0.31244 D28 2.47262 -0.00034 -0.00483 -0.00262 -0.00745 2.46517 D29 0.35386 0.00020 -0.00467 -0.00221 -0.00684 0.34702 D30 -1.65349 -0.00021 -0.00539 -0.00303 -0.00838 -1.66187 D31 2.05882 0.00026 0.00453 0.00053 0.00504 2.06386 D32 -2.23027 0.00071 0.00530 -0.00076 0.00454 -2.22573 D33 -0.15243 0.00018 0.00494 -0.00050 0.00446 -0.14797 D34 0.96412 -0.00081 0.00478 -0.00232 0.00243 0.96654 D35 -1.82086 -0.00074 -0.00084 -0.00148 -0.00237 -1.82323 D36 3.03253 -0.00048 0.00467 -0.00275 0.00194 3.03447 D37 0.24755 -0.00040 -0.00095 -0.00191 -0.00286 0.24469 D38 -1.08143 -0.00041 0.00353 -0.00196 0.00162 -1.07981 D39 2.41678 -0.00034 -0.00210 -0.00112 -0.00318 2.41360 D40 0.37220 0.00007 -0.00752 -0.00094 -0.00850 0.36370 D41 -1.70606 0.00049 -0.00919 -0.00036 -0.00955 -1.71561 D42 2.45853 0.00054 -0.00802 -0.00008 -0.00813 2.45040 D43 -1.81328 -0.00050 -0.00640 -0.00216 -0.00857 -1.82185 D44 2.39164 -0.00007 -0.00807 -0.00158 -0.00961 2.38202 D45 0.27305 -0.00002 -0.00689 -0.00130 -0.00820 0.26485 D46 2.39053 -0.00123 -0.00487 -0.00266 -0.00756 2.38297 D47 0.31226 -0.00081 -0.00654 -0.00208 -0.00860 0.30366 D48 -1.80633 -0.00076 -0.00537 -0.00180 -0.00719 -1.81351 D49 0.10101 -0.00028 -0.00467 0.00038 -0.00423 0.09677 D50 -2.89724 -0.00021 -0.00518 0.00111 -0.00402 -2.90125 D51 2.96685 0.00008 -0.00052 -0.00015 -0.00066 2.96619 D52 -0.03139 0.00015 -0.00103 0.00058 -0.00044 -0.03184 D53 2.83380 -0.00039 0.00504 -0.00110 0.00399 2.83778 D54 -0.29509 -0.00040 0.00189 0.00123 0.00315 -0.29193 D55 0.01852 0.00003 -0.00036 -0.00028 -0.00065 0.01787 D56 -3.11036 0.00002 -0.00351 0.00204 -0.00148 -3.11184 D57 0.03032 -0.00028 0.00196 -0.00063 0.00134 0.03166 D58 2.99546 -0.00008 -0.00600 0.00235 -0.00363 2.99183 D59 -2.96189 -0.00020 0.00145 0.00012 0.00159 -2.96030 D60 0.00326 0.00000 -0.00651 0.00310 -0.00338 -0.00012 D61 2.97340 0.00007 0.00524 -0.00152 0.00368 2.97707 D62 -0.01742 0.00030 -0.00211 0.00043 -0.00171 -0.01913 D63 0.07597 0.00002 0.01589 -0.00547 0.01046 0.08643 D64 -2.91484 0.00024 0.00854 -0.00352 0.00508 -2.90977 D65 0.88806 -0.00045 -0.00099 -0.00100 -0.00198 0.88608 D66 -2.28115 -0.00014 -0.00274 -0.00014 -0.00290 -2.28405 D67 -2.51208 -0.00034 -0.01221 0.00315 -0.00914 -2.52122 D68 0.60189 -0.00004 -0.01396 0.00402 -0.01005 0.59184 D69 -1.90775 -0.00013 0.00952 -0.00463 0.00491 -1.90284 D70 0.01387 -0.00021 0.00978 -0.00593 0.00379 0.01766 D71 2.02202 -0.00005 0.00983 -0.00418 0.00568 2.02770 D72 0.83039 -0.00017 -0.00383 0.00056 -0.00318 0.82721 D73 2.75201 -0.00025 -0.00357 -0.00074 -0.00430 2.74771 D74 -1.52303 -0.00009 -0.00352 0.00101 -0.00241 -1.52544 D75 -0.01470 0.00019 -0.00497 0.00147 -0.00349 -0.01819 D76 -3.11253 0.00022 -0.00522 0.00183 -0.00337 -3.11590 D77 2.96229 -0.00005 0.00303 -0.00065 0.00238 2.96467 D78 -0.13554 -0.00002 0.00279 -0.00029 0.00250 -0.13304 D79 -0.00081 -0.00021 0.00154 -0.00009 0.00146 0.00065 D80 3.12803 -0.00020 0.00469 -0.00242 0.00230 3.13033 D81 -3.01246 -0.00004 -0.00475 0.00157 -0.00319 -3.01565 D82 0.11638 -0.00003 -0.00160 -0.00076 -0.00235 0.11403 D83 -3.08978 0.00002 -0.00295 0.00162 -0.00133 -3.09110 D84 0.09181 0.00005 -0.00210 0.00056 -0.00154 0.09027 D85 0.09102 0.00005 -0.00316 0.00193 -0.00123 0.08979 D86 -3.01058 0.00007 -0.00231 0.00087 -0.00144 -3.01202 D87 -3.11530 -0.00004 0.00023 0.00018 0.00041 -3.11488 D88 -0.00746 -0.00001 -0.00011 0.00013 0.00001 -0.00744 D89 0.06854 -0.00001 0.00110 -0.00092 0.00019 0.06872 D90 -3.10681 0.00002 0.00075 -0.00097 -0.00021 -3.10702 D91 -2.98357 0.00001 0.00187 -0.00032 0.00152 -2.98205 D92 -0.44586 -0.00001 0.00454 -0.00288 0.00169 -0.44418 D93 0.19044 -0.00003 0.00219 -0.00027 0.00190 0.19234 D94 2.72815 -0.00004 0.00486 -0.00282 0.00206 2.73022 D95 -0.03235 -0.00004 0.00152 -0.00102 0.00050 -0.03185 D96 3.07474 -0.00000 0.00116 -0.00106 0.00009 3.07483 D97 3.10352 0.00007 0.00310 -0.00142 0.00169 3.10521 D98 -0.02279 0.00006 -0.00067 0.00137 0.00069 -0.02210 D99 -0.43101 0.00000 0.00719 0.00187 0.00910 -0.42191 D100 1.64193 -0.00017 0.00886 0.00110 0.00994 1.65187 D101 -2.54028 -0.00023 0.00751 0.00098 0.00853 -2.53175 D102 -2.52771 0.00029 0.00723 0.00238 0.00966 -2.51806 D103 -0.45477 0.00012 0.00889 0.00160 0.01049 -0.44428 D104 1.64620 0.00006 0.00754 0.00148 0.00909 1.65529 D105 1.62251 0.00018 0.00840 0.00176 0.01018 1.63269 D106 -2.58773 0.00001 0.01007 0.00098 0.01102 -2.57672 D107 -0.48676 -0.00005 0.00872 0.00087 0.00961 -0.47715 D108 -1.13368 -0.00024 -0.00093 0.00478 0.00373 -1.12995 D109 1.02458 0.00007 -0.00117 0.00396 0.00280 1.02738 D110 -3.10406 0.00011 -0.00208 0.00420 0.00223 -3.10183 D111 1.72254 -0.00000 0.01290 -0.00023 0.01267 1.73521 D112 -0.59098 0.00006 0.01270 -0.00021 0.01249 -0.57850 D113 -2.58582 0.00003 0.01515 -0.00071 0.01444 -2.57138 D114 0.19534 -0.00008 -0.00193 0.00056 -0.00136 0.19398 D115 2.32038 -0.00008 -0.00592 0.00369 -0.00224 2.31815 D116 -1.88947 -0.00004 -0.00566 0.00244 -0.00321 -1.89267 D117 3.05203 0.00009 -0.00343 0.00255 -0.00090 3.05112 D118 -1.10611 0.00009 -0.00742 0.00569 -0.00178 -1.10789 D119 0.96722 0.00013 -0.00715 0.00443 -0.00275 0.96447 D120 -2.67204 -0.00011 0.00086 -0.00033 0.00052 -2.67152 D121 -0.60074 -0.00004 0.00029 0.00023 0.00048 -0.60026 D122 1.46983 -0.00003 0.00078 -0.00023 0.00048 1.47031 D123 -0.55873 0.00003 -0.00387 0.00322 -0.00062 -0.55935 D124 1.51257 0.00010 -0.00445 0.00378 -0.00067 1.51190 D125 -2.70004 0.00011 -0.00396 0.00331 -0.00066 -2.70071 D126 1.52236 -0.00004 -0.00329 0.00159 -0.00161 1.52075 D127 -2.68953 0.00003 -0.00386 0.00215 -0.00165 -2.69118 D128 -0.61895 0.00003 -0.00337 0.00168 -0.00165 -0.62060 D129 -2.87917 0.00009 0.00214 -0.00053 0.00155 -2.87762 D130 -0.79985 0.00008 0.00203 -0.00022 0.00181 -0.79805 D131 1.27463 0.00001 0.00264 -0.00095 0.00168 1.27631 D132 0.54530 -0.00005 0.00347 -0.00244 0.00099 0.54630 D133 2.62462 -0.00007 0.00336 -0.00212 0.00125 2.62587 D134 -1.58409 -0.00013 0.00397 -0.00286 0.00113 -1.58296 D135 -2.89163 0.00028 0.01128 -0.00348 0.00776 -2.88388 D136 -0.89729 0.00014 0.01167 -0.00538 0.00626 -0.89103 D137 1.16372 0.00024 0.01139 -0.00380 0.00758 1.17130 D138 0.27157 0.00007 0.01272 -0.00395 0.00872 0.28028 D139 2.26591 -0.00007 0.01311 -0.00585 0.00722 2.27313 D140 -1.95627 0.00003 0.01283 -0.00427 0.00854 -1.94773 D141 -2.27881 -0.00000 0.04291 0.00109 0.04400 -2.23481 D142 -0.34559 0.00005 0.04298 0.00137 0.04435 -0.30124 D143 2.10246 -0.00001 0.04337 0.00070 0.04408 2.14654 D144 2.79774 0.00001 -0.02089 0.00064 -0.02026 2.77748 D145 -1.41838 0.00000 -0.02073 0.00031 -0.02042 -1.43880 D146 0.69590 0.00000 -0.02169 0.00047 -0.02122 0.67468 D147 0.22394 0.00027 0.20695 0.00335 0.21030 0.43423 D148 2.32156 -0.00003 0.21001 -0.00042 0.20963 2.53119 D149 -1.89015 0.00020 0.20730 0.00154 0.20881 -1.68134 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.360114 0.001800 NO RMS Displacement 0.040591 0.001200 NO Predicted change in Energy=-4.823731D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:43:57 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.085593 14.193012 -0.069414 2 8 0 21.384748 13.817108 -0.677831 3 8 0 19.534338 13.505667 1.195715 4 8 0 19.989218 15.816443 0.280366 5 6 0 20.606577 16.714623 -0.692003 6 1 0 20.256444 16.438395 -1.692436 7 1 0 21.693344 16.598682 -0.653551 8 6 0 20.302111 18.188597 -0.472717 9 1 0 20.786695 18.712822 -1.304146 10 8 0 18.871092 18.476359 -0.591705 11 6 0 18.371669 19.094571 0.554580 12 1 0 17.979867 20.092284 0.338112 13 7 0 17.179221 18.278035 0.973178 14 6 0 17.341296 16.953326 1.184632 15 1 0 18.320483 16.484573 1.146824 16 7 0 16.184737 16.307085 1.259337 17 6 0 15.203391 17.266273 1.043475 18 6 0 13.800344 17.147535 0.832919 19 8 0 13.100515 16.128566 0.773388 20 7 0 13.222343 18.420406 0.624696 21 1 0 12.213864 18.407125 0.514187 22 6 0 13.919566 19.609255 0.522257 23 7 0 13.188590 20.746732 0.352960 24 1 0 13.734147 21.571390 0.137810 25 1 0 12.270730 20.704161 -0.066879 26 7 0 15.228260 19.688708 0.617582 27 6 0 15.827724 18.507255 0.863754 28 6 0 20.766463 18.866500 0.844517 29 1 0 21.491063 18.237465 1.372163 30 6 0 19.467188 19.065302 1.635779 31 1 0 19.299620 18.233721 2.328746 32 1 0 19.508936 19.991465 2.211480 33 8 0 21.303616 20.142004 0.594285 34 78 0 16.355655 14.262518 1.301659 35 7 0 17.743226 14.449810 2.840552 36 7 0 14.911767 14.107721 -0.207916 37 7 0 17.077238 12.308777 1.083562 38 1 0 16.805941 11.852058 0.212916 39 1 0 18.116692 12.518932 1.025501 40 1 0 16.895702 11.654926 1.846354 41 1 0 14.524536 13.170514 -0.321478 42 1 0 14.134416 14.743506 0.052946 43 1 0 15.294511 14.398695 -1.109769 44 1 0 17.788280 15.393497 3.226514 45 1 0 17.561565 13.817473 3.621227 46 1 0 18.663494 14.191017 2.364888 47 15 0 22.737123 20.114843 -0.340568 48 8 0 22.354923 20.434141 -1.759194 49 8 0 23.443964 18.847882 0.047014 50 8 0 23.415562 21.434231 0.380743 51 6 0 23.888008 22.490971 -0.442190 52 1 0 23.942506 23.391000 0.181638 53 1 0 24.894212 22.273533 -0.827966 54 1 0 23.220571 22.663959 -1.292001 55 8 0 18.836602 13.989517 -1.155680 56 6 0 19.140316 13.866617 -2.553526 57 1 0 20.156526 13.492395 -2.694274 58 1 0 18.419662 13.165686 -2.989213 59 1 0 19.037100 14.836851 -3.054542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1263057 0.0612015 0.0450729 Leave Link 202 at Mon Dec 8 19:43:57 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4711.7080095273 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:43:57 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= 19306 NPrTT= 120500 LenC2= 15285 LenP2D= 50751. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.42D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:43:58 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:43:58 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005061 -0.006068 0.048038 Rot= 1.000000 0.000677 -0.000060 0.000037 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31078250571 Leave Link 401 at Mon Dec 8 19:43:59 2025, MaxMem= 4026531840 cpu: 35.9 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46509468354 DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46509468354 IErMin= 1 ErrMin= 2.79D-03 ErrMax= 2.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-03 BMatP= 4.47D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.947 Goal= None Shift= 0.000 GapD= 1.947 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.98D-04 MaxDP=1.87D-02 OVMax= 2.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.98D-04 CP: 1.00D+00 E= -2465.47417403199 Delta-E= -0.009079348450 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47417403199 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 4.47D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.865D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.863D-01 0.109D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.73D-03 DE=-9.08D-03 OVMax= 2.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 1.11D+00 E= -2465.47424993757 Delta-E= -0.000075905582 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47424993757 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 3.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: -0.533D-01 0.628D+00 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.531D-01 0.626D+00 0.427D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.30D-03 DE=-7.59D-05 OVMax= 1.52D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 1.00D+00 1.12D+00 6.20D-01 E= -2465.47427763696 Delta-E= -0.000027699387 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47427763696 IErMin= 4 ErrMin= 9.92D-05 ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.139D+00 0.237D+00 0.636D+00 Coeff: -0.126D-01 0.139D+00 0.237D+00 0.636D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=2.99D-04 DE=-2.77D-05 OVMax= 4.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 1.12D+00 6.88D-01 7.69D-01 E= -2465.47427998930 Delta-E= -0.000002352343 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47427998930 IErMin= 5 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.210D-01 0.921D-01 0.353D+00 0.536D+00 Coeff: -0.227D-02 0.210D-01 0.921D-01 0.353D+00 0.536D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=8.17D-05 DE=-2.35D-06 OVMax= 1.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 1.12D+00 6.96D-01 8.27D-01 6.27D-01 E= -2465.47428031554 Delta-E= -0.000000326247 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47428031554 IErMin= 6 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.325D-02 0.281D-01 0.137D+00 0.313D+00 0.525D+00 Coeff: 0.222D-04-0.325D-02 0.281D-01 0.137D+00 0.313D+00 0.525D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=4.07D-05 DE=-3.26D-07 OVMax= 6.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.12D+00 7.00D-01 8.30D-01 6.69D-01 CP: 6.11D-01 E= -2465.47428035202 Delta-E= -0.000000036476 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47428035202 IErMin= 7 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-09 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.449D-02 0.657D-02 0.415D-01 0.129D+00 0.324D+00 Coeff-Com: 0.503D+00 Coeff: 0.272D-03-0.449D-02 0.657D-02 0.415D-01 0.129D+00 0.324D+00 Coeff: 0.503D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=1.58D-05 DE=-3.65D-08 OVMax= 2.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.12D+00 7.00D-01 8.33D-01 6.77D-01 CP: 6.97D-01 6.67D-01 E= -2465.47428035803 Delta-E= -0.000000006011 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47428035803 IErMin= 8 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-10 BMatP= 6.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.236D-02 0.116D-02 0.110D-01 0.458D-01 0.140D+00 Coeff-Com: 0.295D+00 0.510D+00 Coeff: 0.158D-03-0.236D-02 0.116D-02 0.110D-01 0.458D-01 0.140D+00 Coeff: 0.295D+00 0.510D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=4.80D-06 DE=-6.01D-09 OVMax= 8.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 1.12D+00 7.00D-01 8.33D-01 6.81D-01 CP: 7.04D-01 7.49D-01 7.86D-01 E= -2465.47428035851 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47428035851 IErMin= 9 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 6.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04-0.470D-03-0.540D-03-0.151D-02 0.148D-02 0.168D-01 Coeff-Com: 0.686D-01 0.286D+00 0.630D+00 Coeff: 0.371D-04-0.470D-03-0.540D-03-0.151D-02 0.148D-02 0.168D-01 Coeff: 0.686D-01 0.286D+00 0.630D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.20D-06 DE=-4.82D-10 OVMax= 4.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.12D+00 7.00D-01 8.33D-01 6.83D-01 CP: 7.16D-01 7.71D-01 9.23D-01 8.73D-01 E= -2465.47428035862 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47428035862 IErMin=10 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-05 0.148D-03-0.584D-03-0.308D-02-0.772D-02-0.153D-01 Coeff-Com: -0.111D-01 0.879D-01 0.395D+00 0.554D+00 Coeff: -0.595D-05 0.148D-03-0.584D-03-0.308D-02-0.772D-02-0.153D-01 Coeff: -0.111D-01 0.879D-01 0.395D+00 0.554D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.02D-06 DE=-1.08D-10 OVMax= 2.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 1.12D+00 7.01D-01 8.34D-01 6.83D-01 CP: 7.18D-01 7.87D-01 9.59D-01 1.01D+00 6.95D-01 E= -2465.47428035866 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47428035866 IErMin=11 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-05 0.158D-03-0.218D-03-0.135D-02-0.436D-02-0.110D-01 Coeff-Com: -0.176D-01-0.328D-02 0.967D-01 0.290D+00 0.651D+00 Coeff: -0.914D-05 0.158D-03-0.218D-03-0.135D-02-0.436D-02-0.110D-01 Coeff: -0.176D-01-0.328D-02 0.967D-01 0.290D+00 0.651D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=4.56D-07 DE=-3.46D-11 OVMax= 8.78D-07 SCF Done: E(RB3LYP) = -2465.47428036 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0386 KE= 2.373834183014D+03 PE=-1.519207867708D+04 EE= 5.641062204182D+03 Leave Link 502 at Mon Dec 8 19:44:30 2025, MaxMem= 4026531840 cpu: 739.5 elap: 30.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:44:30 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= 19306 NPrTT= 120500 LenC2= 15285 LenP2D= 50751. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:44:31 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:44:31 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:44:40 2025, MaxMem= 4026531840 cpu: 221.4 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26606446D+01-3.90902432D+00 1.82314216D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000058153 0.000634738 0.001140885 2 8 -0.000197240 -0.000092792 -0.000209278 3 8 0.000049336 0.000357653 -0.000050195 4 8 -0.000173980 -0.000820183 -0.000769921 5 6 0.000240911 0.000055589 0.000209230 6 1 -0.000011329 -0.000005715 0.000067794 7 1 -0.000063726 -0.000020233 0.000050366 8 6 0.000063194 0.000199325 -0.000322048 9 1 0.000066908 0.000006724 0.000035475 10 8 0.000014353 -0.000276898 0.000134172 11 6 0.000126032 0.000334841 0.000478092 12 1 -0.000022164 0.000019592 0.000036930 13 7 -0.000484915 -0.000067685 -0.000810591 14 6 -0.000141449 -0.000200190 0.000075761 15 1 0.000099320 0.000023680 0.000003802 16 7 0.000000958 -0.000328788 -0.000664957 17 6 -0.000514126 0.000163684 0.000387633 18 6 0.000632676 0.000772221 -0.000065755 19 8 -0.000446451 -0.000386769 -0.000011948 20 7 0.000058382 -0.000109872 -0.000066036 21 1 -0.000026746 -0.000050645 0.000058207 22 6 -0.000540699 0.000412867 0.000067841 23 7 0.000285729 -0.000504481 0.000047287 24 1 0.000018994 0.000052757 0.000018714 25 1 -0.000021587 0.000051783 -0.000057505 26 7 0.000217198 -0.000165061 -0.000050556 27 6 0.000312564 0.000309590 0.000393860 28 6 0.000247712 0.000162942 0.000006058 29 1 -0.000056770 -0.000093172 0.000013092 30 6 -0.000197323 0.000119127 -0.000075996 31 1 0.000015069 0.000007323 0.000000536 32 1 -0.000016027 0.000012024 0.000005575 33 8 -0.000111799 -0.000224993 0.000115054 34 78 0.000148501 0.000100618 0.000022657 35 7 0.000061657 -0.000373507 0.000004167 36 7 0.000016689 -0.000266333 -0.000099863 37 7 0.000495795 0.000047462 0.000545027 38 1 0.000049890 0.000050083 -0.000015051 39 1 -0.000550954 -0.000047338 -0.000244308 40 1 -0.000081738 -0.000112145 -0.000079463 41 1 0.000106666 0.000070868 0.000052217 42 1 0.000014058 0.000099183 -0.000032338 43 1 -0.000050962 0.000046797 -0.000026397 44 1 0.000145546 -0.000075813 -0.000123186 45 1 0.000187576 -0.000047266 -0.000094774 46 1 0.000134484 0.000148869 0.000161355 47 15 0.000315796 0.000314727 0.000070212 48 8 0.000012115 -0.000070318 0.000009400 49 8 -0.000047203 0.000090139 -0.000063424 50 8 -0.000116806 -0.000248879 -0.000098984 51 6 0.000047103 0.000071567 -0.000042289 52 1 0.000006408 0.000000848 0.000001839 53 1 -0.000026050 -0.000031578 0.000037735 54 1 -0.000021827 -0.000019447 0.000006025 55 8 -0.000239804 -0.000196090 -0.000791247 56 6 -0.000230332 0.000560958 0.000653248 57 1 0.000191408 -0.000195110 -0.000020663 58 1 0.000083746 -0.000173656 -0.000098248 59 1 -0.000016616 -0.000093622 0.000074772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140885 RMS 0.000261827 Leave Link 716 at Mon Dec 8 19:44:40 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 0.002805521 RMS 0.000359856 Search for a local minimum. Step number 54 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35986D-03 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= -7.70D-05 DEPred=-4.82D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.0320D+00 1.1867D+00 Trust test= 1.60D+00 RLast= 3.96D-01 DXMaxT set to 1.21D+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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 ITU= 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00080 0.00124 0.00206 0.00249 0.00483 Eigenvalues --- 0.00586 0.00657 0.00747 0.01013 0.01038 Eigenvalues --- 0.01253 0.01289 0.01332 0.01598 0.01667 Eigenvalues --- 0.01767 0.01876 0.01982 0.02150 0.02254 Eigenvalues --- 0.02390 0.02397 0.02521 0.02877 0.02902 Eigenvalues --- 0.03039 0.03197 0.03221 0.03367 0.03458 Eigenvalues --- 0.03546 0.03677 0.03877 0.03916 0.04329 Eigenvalues --- 0.04412 0.04487 0.04798 0.05190 0.05446 Eigenvalues --- 0.05620 0.05750 0.05983 0.06212 0.06566 Eigenvalues --- 0.06855 0.06957 0.07200 0.07603 0.08046 Eigenvalues --- 0.08656 0.09107 0.09786 0.09923 0.10214 Eigenvalues --- 0.10331 0.10632 0.11701 0.11841 0.12295 Eigenvalues --- 0.12867 0.13358 0.13627 0.14072 0.14321 Eigenvalues --- 0.14984 0.15267 0.15341 0.15479 0.15608 Eigenvalues --- 0.15819 0.15856 0.15904 0.15957 0.15976 Eigenvalues --- 0.15981 0.15996 0.16019 0.16034 0.16053 Eigenvalues --- 0.16106 0.16154 0.16332 0.16608 0.16760 Eigenvalues --- 0.17153 0.17597 0.17719 0.19179 0.19568 Eigenvalues --- 0.19703 0.20422 0.20903 0.21266 0.21821 Eigenvalues --- 0.22325 0.23553 0.23691 0.23994 0.24623 Eigenvalues --- 0.24853 0.24957 0.25011 0.25144 0.25317 Eigenvalues --- 0.25440 0.25849 0.27063 0.27151 0.27682 Eigenvalues --- 0.28423 0.28872 0.29852 0.31881 0.32967 Eigenvalues --- 0.33291 0.33705 0.33986 0.34186 0.34220 Eigenvalues --- 0.34306 0.34350 0.34373 0.34426 0.34461 Eigenvalues --- 0.34463 0.34618 0.34689 0.34744 0.35047 Eigenvalues --- 0.35199 0.36136 0.36213 0.36966 0.37618 Eigenvalues --- 0.38748 0.40586 0.41267 0.41619 0.42938 Eigenvalues --- 0.43039 0.43301 0.43429 0.43495 0.43635 Eigenvalues --- 0.43696 0.43849 0.43934 0.44240 0.44310 Eigenvalues --- 0.44779 0.46964 0.46982 0.49413 0.49812 Eigenvalues --- 0.51114 0.51572 0.53000 0.54326 0.58257 Eigenvalues --- 0.62115 0.62832 0.65320 0.66280 0.66531 Eigenvalues --- 0.69344 0.79073 0.93416 1.64390 2.98691 Eigenvalues --- 23.11120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.37198037D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.70D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2237614771D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.67D-06 Info= 0 Equed=N FErr= 5.05D-11 BErr= 9.58D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.18371 -1.10567 1.19366 -0.35357 -0.17147 RFO-DIIS coefs: 0.22181 0.18378 -0.30285 0.11712 0.03349 Iteration 1 RMS(Cart)= 0.01380252 RMS(Int)= 0.00026655 Iteration 2 RMS(Cart)= 0.00030446 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001082 ITry= 1 IFail=0 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80246 -0.00006 -0.00002 -0.00009 -0.00011 2.80235 R2 2.91341 -0.00022 -0.00003 -0.00044 -0.00048 2.91294 R3 3.14352 -0.00095 -0.00057 -0.00072 -0.00129 3.14223 R4 3.15157 0.00028 -0.00018 0.00068 0.00050 3.15207 R5 2.76014 0.00022 -0.00020 0.00007 -0.00013 2.76001 R6 2.06989 -0.00006 0.00003 -0.00017 -0.00014 2.06975 R7 2.06662 -0.00006 0.00004 -0.00011 -0.00007 2.06655 R8 2.87424 -0.00013 0.00016 0.00040 0.00056 2.87480 R9 2.07087 0.00001 0.00003 -0.00004 -0.00000 2.07087 R10 2.76752 -0.00013 -0.00001 -0.00001 -0.00003 2.76749 R11 2.93381 0.00008 -0.00007 0.00032 0.00024 2.93406 R12 2.63587 -0.00013 0.00012 0.00025 0.00038 2.63625 R13 2.06646 0.00002 -0.00002 0.00006 0.00004 2.06650 R14 2.84332 -0.00006 0.00027 0.00012 0.00039 2.84372 R15 2.90920 -0.00017 -0.00011 -0.00029 -0.00040 2.90880 R16 2.55346 0.00003 0.00016 0.00010 0.00025 2.55372 R17 2.59867 -0.00032 -0.00012 -0.00032 -0.00044 2.59823 R18 2.05274 0.00008 0.00016 0.00016 0.00032 2.05306 R19 2.50760 -0.00046 -0.00012 -0.00009 -0.00020 2.50740 R20 2.62507 0.00073 0.00010 0.00037 0.00048 2.62555 R21 3.87797 0.00042 -0.00051 0.00003 -0.00048 3.87749 R22 2.69044 -0.00014 -0.00015 -0.00025 -0.00040 2.69004 R23 2.64705 0.00047 0.00011 0.00017 0.00028 2.64733 R24 2.33869 0.00057 0.00010 0.00034 0.00043 2.33912 R25 2.67090 -0.00014 -0.00001 -0.00020 -0.00022 2.67068 R26 1.91732 0.00002 0.00000 0.00002 0.00002 1.91735 R27 2.61164 -0.00005 -0.00003 -0.00010 -0.00013 2.61150 R28 2.57505 -0.00049 0.00009 -0.00028 -0.00019 2.57486 R29 2.48417 0.00018 0.00003 0.00013 0.00016 2.48432 R30 1.91225 0.00005 0.00008 0.00005 0.00013 1.91238 R31 1.90904 0.00004 0.00008 0.00006 0.00014 1.90918 R32 2.54643 -0.00015 0.00001 -0.00005 -0.00004 2.54639 R33 2.06935 0.00002 0.00002 0.00002 0.00004 2.06939 R34 2.89919 0.00007 -0.00001 0.00022 0.00020 2.89939 R35 2.65778 -0.00009 0.00001 -0.00017 -0.00016 2.65762 R36 2.06993 -0.00001 0.00001 0.00001 0.00003 2.06996 R37 2.06227 0.00001 0.00000 0.00001 0.00001 2.06229 R38 3.23449 0.00018 -0.00022 0.00011 -0.00011 3.23438 R39 3.93164 0.00028 0.00009 0.00045 0.00055 3.93219 R40 3.95833 0.00002 0.00020 -0.00017 0.00003 3.95836 R41 3.95732 0.00000 0.00023 -0.00037 -0.00013 3.95718 R42 1.92858 -0.00011 -0.00002 -0.00007 -0.00009 1.92849 R43 1.92928 -0.00008 -0.00003 -0.00012 -0.00015 1.92914 R44 2.01778 0.00001 -0.00019 -0.00074 -0.00093 2.01686 R45 1.92826 -0.00011 -0.00007 -0.00011 -0.00018 1.92808 R46 1.96072 0.00004 -0.00000 0.00016 0.00016 1.96087 R47 1.93131 0.00002 0.00001 0.00002 0.00003 1.93134 R48 1.92735 -0.00002 -0.00002 0.00001 -0.00001 1.92734 R49 2.00703 -0.00053 -0.00042 -0.00070 -0.00112 2.00591 R50 1.92930 0.00003 0.00002 0.00002 0.00004 1.92934 R51 2.84121 -0.00003 0.00001 -0.00006 -0.00004 2.84117 R52 2.83776 -0.00012 -0.00001 -0.00003 -0.00004 2.83772 R53 3.11739 -0.00027 0.00032 -0.00023 0.00009 3.11748 R54 2.68389 0.00002 -0.00004 0.00005 0.00001 2.68390 R55 2.07197 0.00000 -0.00003 0.00001 -0.00002 2.07195 R56 2.07745 -0.00003 0.00001 -0.00004 -0.00002 2.07743 R57 2.06800 0.00001 0.00011 -0.00003 0.00008 2.06808 R58 2.71314 -0.00060 -0.00056 -0.00067 -0.00123 2.71191 R59 2.06364 0.00025 0.00007 0.00030 0.00037 2.06402 R60 2.07050 0.00009 0.00034 0.00014 0.00048 2.07098 R61 2.07270 -0.00012 -0.00036 -0.00024 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0.00018 0.06891 D90 -3.10702 0.00001 0.00055 -0.00018 0.00036 -3.10666 D91 -2.98205 -0.00002 0.00019 -0.00006 0.00011 -2.98194 D92 -0.44418 -0.00001 -0.00221 -0.00197 -0.00416 -0.44833 D93 0.19234 -0.00005 0.00003 -0.00006 -0.00005 0.19229 D94 2.73022 -0.00005 -0.00237 -0.00198 -0.00432 2.72589 D95 -0.03185 -0.00004 -0.00031 -0.00028 -0.00059 -0.03245 D96 3.07483 0.00001 -0.00014 -0.00026 -0.00041 3.07442 D97 3.10521 0.00006 -0.00123 -0.00074 -0.00197 3.10324 D98 -0.02210 0.00005 -0.00034 0.00012 -0.00022 -0.02233 D99 -0.42191 0.00005 -0.00339 0.00110 -0.00229 -0.42420 D100 1.65187 -0.00014 -0.00382 0.00066 -0.00315 1.64871 D101 -2.53175 -0.00017 -0.00337 0.00073 -0.00264 -2.53439 D102 -2.51806 0.00028 -0.00364 0.00157 -0.00207 -2.52013 D103 -0.44428 0.00010 -0.00406 0.00113 -0.00293 -0.44721 D104 1.65529 0.00007 -0.00362 0.00120 -0.00242 1.65287 D105 1.63269 0.00020 -0.00391 0.00193 -0.00197 1.63071 D106 -2.57672 0.00002 -0.00433 0.00150 -0.00283 -2.57955 D107 -0.47715 -0.00002 -0.00389 0.00156 -0.00232 -0.47947 D108 -1.12995 -0.00020 -0.00139 -0.00274 -0.00413 -1.13409 D109 1.02738 0.00005 -0.00107 -0.00260 -0.00367 1.02371 D110 -3.10183 0.00006 -0.00071 -0.00347 -0.00417 -3.10600 D111 1.73521 -0.00006 -0.00261 0.00105 -0.00156 1.73365 D112 -0.57850 0.00000 -0.00268 0.00121 -0.00147 -0.57996 D113 -2.57138 0.00000 -0.00319 0.00132 -0.00187 -2.57326 D114 0.19398 -0.00008 0.00113 0.00214 0.00327 0.19724 D115 2.31815 -0.00008 0.00180 0.00332 0.00512 2.32327 D116 -1.89267 -0.00001 0.00194 0.00252 0.00446 -1.88821 D117 3.05112 0.00008 0.00145 0.00187 0.00331 3.05444 D118 -1.10789 0.00008 0.00212 0.00306 0.00517 -1.10272 D119 0.96447 0.00015 0.00226 0.00225 0.00450 0.96898 D120 -2.67152 -0.00011 0.00094 0.00089 0.00183 -2.66969 D121 -0.60026 -0.00005 0.00119 0.00100 0.00219 -0.59807 D122 1.47031 -0.00001 0.00072 0.00113 0.00185 1.47216 D123 -0.55935 0.00004 0.00165 0.00231 0.00395 -0.55540 D124 1.51190 0.00009 0.00190 0.00242 0.00432 1.51622 D125 -2.70071 0.00013 0.00143 0.00255 0.00397 -2.69673 D126 1.52075 -0.00003 0.00189 0.00125 0.00315 1.52390 D127 -2.69118 0.00002 0.00214 0.00136 0.00351 -2.68766 D128 -0.62060 0.00006 0.00167 0.00149 0.00317 -0.61743 D129 -2.87762 0.00009 -0.00008 -0.00107 -0.00116 -2.87878 D130 -0.79805 0.00007 0.00007 -0.00106 -0.00100 -0.79905 D131 1.27631 -0.00000 -0.00027 -0.00116 -0.00144 1.27487 D132 0.54630 -0.00005 -0.00037 -0.00077 -0.00113 0.54517 D133 2.62587 -0.00007 -0.00022 -0.00076 -0.00097 2.62490 D134 -1.58296 -0.00014 -0.00056 -0.00086 -0.00141 -1.58437 D135 -2.88388 0.00021 -0.00395 -0.00169 -0.00565 -2.88953 D136 -0.89103 0.00005 -0.00305 -0.00253 -0.00559 -0.89662 D137 1.17130 0.00017 -0.00384 -0.00206 -0.00591 1.16539 D138 0.28028 0.00005 -0.00433 -0.00183 -0.00618 0.27411 D139 2.27313 -0.00010 -0.00343 -0.00268 -0.00611 2.26702 D140 -1.94773 0.00002 -0.00422 -0.00221 -0.00643 -1.95416 D141 -2.23481 -0.00002 -0.01561 0.00114 -0.01447 -2.24928 D142 -0.30124 0.00001 -0.01567 0.00125 -0.01441 -0.31565 D143 2.14654 -0.00002 -0.01557 0.00122 -0.01436 2.13218 D144 2.77748 0.00001 0.00730 0.00041 0.00771 2.78518 D145 -1.43880 0.00001 0.00737 0.00034 0.00770 -1.43110 D146 0.67468 -0.00001 0.00761 0.00030 0.00791 0.68258 D147 0.43423 0.00002 -0.05981 -0.00028 -0.06009 0.37414 D148 2.53119 -0.00015 -0.05969 -0.00151 -0.06123 2.46996 D149 -1.68134 -0.00001 -0.05932 -0.00096 -0.06026 -1.74160 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.127914 0.001800 NO RMS Displacement 0.013796 0.001200 NO Predicted change in Energy=-5.803963D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:44:40 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.085017 14.193611 -0.070357 2 8 0 21.387334 13.815681 -0.670562 3 8 0 19.525618 13.508535 1.192118 4 8 0 19.985755 15.817036 0.275368 5 6 0 20.603779 16.715931 -0.695811 6 1 0 20.254331 16.439909 -1.696461 7 1 0 21.690473 16.600014 -0.656312 8 6 0 20.299088 18.190054 -0.475771 9 1 0 20.782293 18.714935 -1.307588 10 8 0 18.867647 18.477062 -0.591290 11 6 0 18.370617 19.095715 0.556043 12 1 0 17.979983 20.094238 0.341114 13 7 0 17.177447 18.279684 0.974321 14 6 0 17.339494 16.954239 1.182012 15 1 0 18.318643 16.485198 1.141994 16 7 0 16.182802 16.308325 1.255574 17 6 0 15.201050 17.268888 1.046145 18 6 0 13.798215 17.151529 0.834836 19 8 0 13.097806 16.132929 0.771162 20 7 0 13.220417 18.425114 0.631245 21 1 0 12.211851 18.412286 0.521363 22 6 0 13.917982 19.613951 0.531991 23 7 0 13.187577 20.752283 0.366839 24 1 0 13.734145 21.576900 0.153779 25 1 0 12.270843 20.711421 -0.055801 26 7 0 15.226889 19.692377 0.626380 27 6 0 15.826063 18.510047 0.868893 28 6 0 20.765323 18.867265 0.841305 29 1 0 21.491566 18.238421 1.366959 30 6 0 19.467382 19.063507 1.635593 31 1 0 19.301214 18.229167 2.325599 32 1 0 19.509529 19.987653 2.214512 33 8 0 21.300003 20.143879 0.591909 34 78 0 16.351546 14.263877 1.299927 35 7 0 17.738680 14.448345 2.839946 36 7 0 14.909423 14.111142 -0.211565 37 7 0 17.070377 12.309023 1.083404 38 1 0 16.795287 11.849754 0.215302 39 1 0 18.108856 12.519624 1.020550 40 1 0 16.891894 11.657075 1.848568 41 1 0 14.521659 13.174376 -0.326070 42 1 0 14.132548 14.747730 0.049085 43 1 0 15.293406 14.402561 -1.112763 44 1 0 17.782875 15.391256 3.227773 45 1 0 17.559461 13.813638 3.619159 46 1 0 18.658613 14.192242 2.363281 47 15 0 22.735186 20.121276 -0.340385 48 8 0 22.354990 20.437736 -1.760162 49 8 0 23.446312 18.857390 0.049305 50 8 0 23.405626 21.444404 0.381659 51 6 0 23.890787 22.494039 -0.442976 52 1 0 23.945861 23.396891 0.176686 53 1 0 24.898607 22.268667 -0.819843 54 1 0 23.230699 22.666575 -1.298655 55 8 0 18.843608 13.989594 -1.165582 56 6 0 19.161130 13.843893 -2.557488 57 1 0 20.194626 13.514008 -2.684096 58 1 0 18.478932 13.097997 -2.980897 59 1 0 19.014729 14.795616 -3.082008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1261438 0.0611642 0.0450274 Leave Link 202 at Mon Dec 8 19:44:40 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4710.2758377205 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:44:40 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15281 LenP2D= 50741. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.43D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:44:41 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:44:41 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004046 0.004066 -0.009261 Rot= 1.000000 -0.000207 -0.000062 0.000011 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31100584967 Leave Link 401 at Mon Dec 8 19:44:42 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47332915010 DIIS: error= 8.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47332915010 IErMin= 1 ErrMin= 8.47D-04 ErrMax= 8.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 4.77D-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= 1.945 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=5.32D-03 OVMax= 6.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.41D-05 CP: 1.00D+00 E= -2465.47427876498 Delta-E= -0.000949614882 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47427876498 IErMin= 2 ErrMin= 9.82D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-06 BMatP= 4.77D-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= 0.064 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=7.71D-04 DE=-9.50D-04 OVMax= 8.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.25D-06 CP: 1.00D+00 1.10D+00 E= -2465.47428351803 Delta-E= -0.000004753046 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47428351803 IErMin= 2 ErrMin= 9.82D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 6.22D-06 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: -0.557D-01 0.673D+00 0.382D+00 Coeff-En: 0.000D+00 0.230D+00 0.770D+00 Coeff: -0.275D-01 0.449D+00 0.579D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=6.25D-04 DE=-4.75D-06 OVMax= 8.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 1.00D+00 1.11D+00 2.87D-01 E= -2465.47428675485 Delta-E= -0.000003236822 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47428675485 IErMin= 4 ErrMin= 8.93D-05 ErrMax= 8.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 6.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.136D+00 0.409D+00 0.467D+00 Coeff: -0.128D-01 0.136D+00 0.409D+00 0.467D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=2.82D-04 DE=-3.24D-06 OVMax= 3.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 1.11D+00 5.73D-01 5.63D-01 E= -2465.47429047828 Delta-E= -0.000003723429 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47429047828 IErMin= 5 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.243D-01 0.209D+00 0.274D+00 0.496D+00 Coeff: -0.294D-02 0.243D-01 0.209D+00 0.274D+00 0.496D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=2.76D-05 DE=-3.72D-06 OVMax= 3.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.11D+00 5.79D-01 5.97D-01 6.05D-01 E= -2465.47429052356 Delta-E= -0.000000045277 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47429052356 IErMin= 6 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03-0.315D-02 0.712D-01 0.102D+00 0.293D+00 0.537D+00 Coeff: -0.124D-03-0.315D-02 0.712D-01 0.102D+00 0.293D+00 0.537D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.12D-05 DE=-4.53D-08 OVMax= 1.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.16D-08 CP: 1.00D+00 1.11D+00 5.83D-01 5.99D-01 6.41D-01 CP: 5.96D-01 E= -2465.47429052869 Delta-E= -0.000000005130 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47429052869 IErMin= 7 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.444D-02 0.201D-01 0.311D-01 0.120D+00 0.308D+00 Coeff-Com: 0.525D+00 Coeff: 0.219D-03-0.444D-02 0.201D-01 0.311D-01 0.120D+00 0.308D+00 Coeff: 0.525D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=4.93D-06 DE=-5.13D-09 OVMax= 7.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 1.11D+00 5.83D-01 6.01D-01 6.47D-01 CP: 6.51D-01 5.96D-01 E= -2465.47429052923 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47429052923 IErMin= 8 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.240D-02 0.613D-02 0.101D-01 0.468D-01 0.137D+00 Coeff-Com: 0.310D+00 0.491D+00 Coeff: 0.139D-03-0.240D-02 0.613D-02 0.101D-01 0.468D-01 0.137D+00 Coeff: 0.310D+00 0.491D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.79D-06 DE=-5.42D-10 OVMax= 2.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.11D+00 5.83D-01 6.01D-01 6.52D-01 CP: 6.52D-01 6.57D-01 6.30D-01 E= -2465.47429052915 Delta-E= 0.000000000083 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.47429052923 IErMin= 9 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-12 BMatP= 6.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-04-0.799D-03 0.819D-03 0.160D-02 0.108D-01 0.382D-01 Coeff-Com: 0.111D+00 0.295D+00 0.544D+00 Coeff: 0.515D-04-0.799D-03 0.819D-03 0.160D-02 0.108D-01 0.382D-01 Coeff: 0.111D+00 0.295D+00 0.544D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=4.61D-07 DE= 8.28D-11 OVMax= 9.52D-07 SCF Done: E(RB3LYP) = -2465.47429053 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0386 KE= 2.373836549436D+03 PE=-1.518921962927D+04 EE= 5.639632951589D+03 Leave Link 502 at Mon Dec 8 19:45:08 2025, MaxMem= 4026531840 cpu: 606.3 elap: 25.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:45:08 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= 19306 NPrTT= 120500 LenC2= 15281 LenP2D= 50741. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:45:08 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:45:08 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:45:17 2025, MaxMem= 4026531840 cpu: 221.1 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26526946D+01-3.92606481D+00 1.83387867D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000501099 0.000546008 0.000634403 2 8 0.000145063 -0.000032635 0.000017200 3 8 0.000253831 0.000254776 0.000058816 4 8 -0.000089560 -0.000473001 -0.000486755 5 6 0.000193375 -0.000029179 0.000237574 6 1 -0.000080937 -0.000066640 -0.000044668 7 1 -0.000015553 -0.000031498 0.000015030 8 6 -0.000008158 0.000209595 -0.000121723 9 1 0.000088596 0.000024328 0.000039467 10 8 0.000102029 -0.000183541 0.000002516 11 6 -0.000023486 0.000190856 0.000406869 12 1 -0.000001047 0.000006509 0.000011916 13 7 -0.000205116 -0.000101063 -0.000581967 14 6 -0.000177692 -0.000186074 -0.000139909 15 1 -0.000017752 0.000024419 -0.000006388 16 7 -0.000160152 -0.000261675 -0.000268204 17 6 -0.000135397 0.000149441 0.000222710 18 6 0.000328817 0.000431328 -0.000101290 19 8 -0.000232207 -0.000233743 0.000022197 20 7 0.000056165 -0.000061367 -0.000039538 21 1 -0.000016500 -0.000029984 0.000049964 22 6 -0.000346445 0.000260379 0.000070837 23 7 0.000194313 -0.000322551 -0.000034326 24 1 0.000004604 0.000037070 0.000035606 25 1 -0.000018430 0.000035587 -0.000014597 26 7 0.000151016 -0.000111125 -0.000032570 27 6 0.000178656 0.000293517 0.000303965 28 6 0.000273192 0.000190834 0.000133051 29 1 -0.000008838 -0.000058178 -0.000002676 30 6 -0.000175335 0.000036328 -0.000121838 31 1 0.000010648 0.000026835 0.000017718 32 1 0.000015415 0.000000290 -0.000014481 33 8 -0.000118575 -0.000216771 0.000064152 34 78 0.000089387 -0.000019002 -0.000030048 35 7 -0.000133861 -0.000089453 0.000040856 36 7 0.000027176 -0.000074945 -0.000015895 37 7 0.000191091 -0.000013765 0.000396637 38 1 0.000020227 0.000046961 -0.000031595 39 1 -0.000234700 -0.000058775 -0.000129519 40 1 -0.000028773 -0.000070781 -0.000067980 41 1 0.000047226 0.000030154 0.000031359 42 1 0.000008182 0.000028549 -0.000051962 43 1 -0.000030557 0.000027128 -0.000029281 44 1 0.000107095 -0.000058045 -0.000039058 45 1 0.000067626 -0.000025705 -0.000035924 46 1 0.000296276 0.000053309 0.000008864 47 15 0.000186809 0.000165100 0.000049920 48 8 -0.000011153 -0.000034658 -0.000003115 49 8 -0.000035028 0.000015920 -0.000032703 50 8 -0.000120593 -0.000192754 -0.000089259 51 6 0.000048352 0.000062260 -0.000039043 52 1 0.000000035 -0.000010301 0.000005898 53 1 -0.000012763 -0.000008760 0.000015427 54 1 -0.000010866 -0.000014423 0.000009159 55 8 0.000140430 -0.000291232 -0.000322867 56 6 -0.000268924 0.000248317 0.000019513 57 1 0.000055797 -0.000083771 0.000110341 58 1 -0.000041573 -0.000063660 -0.000048517 59 1 -0.000020358 0.000113258 -0.000054270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634403 RMS 0.000167573 Leave Link 716 at Mon Dec 8 19:45:17 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001372347 RMS 0.000194001 Search for a local minimum. Step number 55 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19400D-03 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 55 DE= -1.02D-05 DEPred=-5.80D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0320D+00 3.5849D-01 Trust test= 1.75D+00 RLast= 1.19D-01 DXMaxT set to 1.21D+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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 ITU= -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00092 0.00125 0.00220 0.00277 0.00411 Eigenvalues --- 0.00581 0.00644 0.00707 0.00955 0.01046 Eigenvalues --- 0.01228 0.01268 0.01325 0.01594 0.01667 Eigenvalues --- 0.01772 0.01874 0.01988 0.02144 0.02247 Eigenvalues --- 0.02340 0.02392 0.02521 0.02785 0.02917 Eigenvalues --- 0.03035 0.03154 0.03213 0.03363 0.03411 Eigenvalues --- 0.03522 0.03672 0.03855 0.03912 0.04299 Eigenvalues --- 0.04397 0.04454 0.04787 0.05189 0.05448 Eigenvalues --- 0.05623 0.05745 0.05975 0.06060 0.06489 Eigenvalues --- 0.06809 0.06951 0.07184 0.07582 0.08047 Eigenvalues --- 0.08606 0.09141 0.09787 0.09914 0.10214 Eigenvalues --- 0.10250 0.10664 0.11692 0.11893 0.12239 Eigenvalues --- 0.12751 0.13335 0.13633 0.13999 0.14374 Eigenvalues --- 0.14972 0.15250 0.15294 0.15406 0.15652 Eigenvalues --- 0.15768 0.15824 0.15878 0.15954 0.15959 Eigenvalues --- 0.15979 0.15993 0.16015 0.16030 0.16046 Eigenvalues --- 0.16103 0.16186 0.16293 0.16559 0.16723 Eigenvalues --- 0.17150 0.17545 0.17707 0.19260 0.19464 Eigenvalues --- 0.19669 0.20402 0.20876 0.21170 0.21585 Eigenvalues --- 0.22274 0.23549 0.23667 0.24151 0.24330 Eigenvalues --- 0.24787 0.24884 0.24982 0.25129 0.25303 Eigenvalues --- 0.25466 0.25584 0.27079 0.27356 0.27704 Eigenvalues --- 0.28279 0.28837 0.29888 0.31858 0.32857 Eigenvalues --- 0.33395 0.33863 0.33897 0.34181 0.34201 Eigenvalues --- 0.34238 0.34344 0.34382 0.34422 0.34458 Eigenvalues --- 0.34531 0.34606 0.34679 0.34742 0.35001 Eigenvalues --- 0.35320 0.35708 0.36281 0.36769 0.37639 Eigenvalues --- 0.39906 0.40537 0.40982 0.41264 0.42772 Eigenvalues --- 0.43026 0.43236 0.43425 0.43479 0.43615 Eigenvalues --- 0.43639 0.43728 0.43911 0.44003 0.44299 Eigenvalues --- 0.44617 0.45828 0.46999 0.48159 0.49766 Eigenvalues --- 0.50759 0.51147 0.52978 0.54374 0.57346 Eigenvalues --- 0.60782 0.62828 0.65329 0.66284 0.66575 Eigenvalues --- 0.69309 0.73010 0.92489 1.65084 2.96454 Eigenvalues --- 21.83040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.35110766D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.02D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8433938263D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.94D-06 Info= 0 Equed=N FErr= 2.21D-11 BErr= 6.25D-17 Old DIIS coefficients: 2.20857 0.42890 -3.16053 1.94730 -1.03278 Old DIIS coefficients: 0.38572 0.91438 -1.10977 -0.06873 0.48694 DidBck=F Rises=F RFO-DIIS coefs: 1.59251 0.30927 -2.00000 1.40412 -0.74469 RFO-DIIS coefs: 0.27813 0.65932 -0.80021 -0.04956 0.35111 Iteration 1 RMS(Cart)= 0.02329441 RMS(Int)= 0.00038929 Iteration 2 RMS(Cart)= 0.00052999 RMS(Int)= 0.00002288 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002287 ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80235 0.00013 -0.00001 -0.00003 -0.00004 2.80231 R2 2.91294 -0.00016 -0.00083 -0.00032 -0.00114 2.91179 R3 3.14223 -0.00078 -0.00254 -0.00065 -0.00320 3.13903 R4 3.15207 0.00030 0.00198 0.00129 0.00327 3.15534 R5 2.76001 -0.00004 -0.00017 -0.00007 -0.00024 2.75976 R6 2.06975 0.00008 -0.00012 -0.00021 -0.00033 2.06942 R7 2.06655 -0.00001 -0.00018 0.00003 -0.00015 2.06641 R8 2.87480 -0.00015 0.00069 -0.00031 0.00037 2.87518 R9 2.07087 0.00002 0.00001 -0.00004 -0.00003 2.07084 R10 2.76749 -0.00011 0.00029 -0.00033 -0.00004 2.76745 R11 2.93406 -0.00003 0.00028 0.00019 0.00046 2.93452 R12 2.63625 -0.00006 -0.00013 0.00023 0.00010 2.63635 R13 2.06650 0.00000 0.00004 -0.00001 0.00003 2.06653 R14 2.84372 0.00001 0.00104 0.00044 0.00147 2.84519 R15 2.90880 -0.00005 -0.00022 0.00003 -0.00018 2.90862 R16 2.55372 0.00010 0.00076 -0.00016 0.00059 2.55430 R17 2.59823 -0.00022 -0.00054 -0.00019 -0.00077 2.59747 R18 2.05306 -0.00003 0.00011 -0.00013 -0.00002 2.05304 R19 2.50740 -0.00024 -0.00007 -0.00033 -0.00038 2.50702 R20 2.62555 0.00035 0.00057 -0.00003 0.00058 2.62613 R21 3.87749 0.00026 0.00051 0.00023 0.00073 3.87822 R22 2.69004 -0.00008 -0.00089 0.00011 -0.00077 2.68927 R23 2.64733 0.00026 0.00005 0.00047 0.00053 2.64785 R24 2.33912 0.00032 0.00089 -0.00026 0.00062 2.33975 R25 2.67068 -0.00009 -0.00034 0.00017 -0.00018 2.67051 R26 1.91735 0.00001 0.00007 -0.00003 0.00004 1.91739 R27 2.61150 -0.00003 -0.00001 -0.00029 -0.00031 2.61119 R28 2.57486 -0.00030 -0.00138 0.00087 -0.00051 2.57435 R29 2.48432 0.00011 0.00069 -0.00020 0.00049 2.48481 R30 1.91238 0.00002 0.00011 0.00005 0.00016 1.91255 R31 1.90918 0.00002 0.00003 0.00015 0.00018 1.90936 R32 2.54639 -0.00010 -0.00013 0.00002 -0.00011 2.54627 R33 2.06939 0.00003 -0.00002 0.00008 0.00006 2.06945 R34 2.89939 0.00007 0.00070 0.00050 0.00120 2.90059 R35 2.65762 -0.00023 -0.00055 0.00005 -0.00050 2.65712 R36 2.06996 -0.00001 0.00001 0.00001 0.00003 2.06998 R37 2.06229 -0.00001 0.00006 -0.00012 -0.00006 2.06223 R38 3.23438 0.00008 0.00086 0.00021 0.00107 3.23545 R39 3.93219 0.00020 0.00115 -0.00056 0.00059 3.93278 R40 3.95836 0.00001 0.00124 -0.00063 0.00060 3.95896 R41 3.95718 0.00005 -0.00004 0.00010 0.00007 3.95725 R42 1.92849 -0.00006 -0.00053 0.00029 -0.00024 1.92825 R43 1.92914 -0.00002 -0.00021 0.00009 -0.00012 1.92902 R44 2.01686 0.00024 0.00005 0.00001 0.00006 2.01692 R45 1.92808 -0.00005 -0.00064 0.00032 -0.00033 1.92775 R46 1.96087 -0.00000 0.00015 -0.00004 0.00011 1.96099 R47 1.93134 0.00002 0.00008 -0.00011 -0.00003 1.93131 R48 1.92734 -0.00000 -0.00021 0.00017 -0.00005 1.92729 R49 2.00591 -0.00023 -0.00223 -0.00005 -0.00228 2.00363 R50 1.92934 -0.00000 0.00013 -0.00014 -0.00001 1.92933 R51 2.84117 -0.00000 0.00010 -0.00031 -0.00021 2.84096 R52 2.83772 -0.00004 -0.00018 0.00010 -0.00007 2.83764 R53 3.11748 -0.00021 -0.00082 0.00004 -0.00078 3.11670 R54 2.68390 0.00004 0.00011 0.00014 0.00025 2.68415 R55 2.07195 -0.00000 0.00003 0.00003 0.00005 2.07200 R56 2.07743 -0.00002 -0.00013 0.00001 -0.00012 2.07731 R57 2.06808 -0.00000 -0.00015 -0.00001 -0.00015 2.06793 R58 2.71191 -0.00011 -0.00102 -0.00009 -0.00111 2.71079 R59 2.06402 0.00007 0.00043 0.00025 0.00068 2.06469 R60 2.07098 0.00009 0.00023 -0.00030 -0.00007 2.07091 R61 2.07210 0.00013 0.00008 0.00012 0.00020 2.07231 A1 2.13758 -0.00008 0.00105 0.00091 0.00196 2.13954 A2 1.96643 -0.00007 0.00040 -0.00044 -0.00004 1.96640 A3 1.93550 0.00014 -0.00089 -0.00134 -0.00223 1.93327 A4 1.81518 -0.00030 0.00014 -0.00002 0.00012 1.81531 A5 1.78577 0.00035 -0.00217 -0.00100 -0.00318 1.78259 A6 1.78391 0.00000 0.00144 0.00220 0.00364 1.78756 A7 2.02347 0.00121 0.00231 0.00310 0.00541 2.02888 A8 1.89378 0.00038 0.00012 0.00005 0.00016 1.89394 A9 1.90841 0.00039 -0.00132 0.00192 0.00061 1.90901 A10 1.99923 -0.00137 0.00015 -0.00157 -0.00142 1.99781 A11 1.90005 -0.00011 0.00100 -0.00078 0.00022 1.90027 A12 1.88856 0.00034 -0.00009 0.00055 0.00046 1.88902 A13 1.87184 0.00040 0.00021 -0.00017 0.00003 1.87187 A14 1.84005 0.00041 0.00049 -0.00058 -0.00008 1.83997 A15 1.95439 -0.00040 -0.00035 -0.00022 -0.00056 1.95383 A16 2.07739 -0.00030 -0.00154 0.00024 -0.00130 2.07610 A17 1.85172 0.00004 0.00130 0.00003 0.00134 1.85306 A18 1.87819 -0.00006 -0.00023 -0.00016 -0.00039 1.87780 A19 1.84933 0.00034 0.00063 0.00065 0.00127 1.85060 A20 1.95010 -0.00022 0.00072 0.00023 0.00093 1.95104 A21 1.95041 0.00021 0.00095 -0.00094 0.00001 1.95042 A22 1.84483 -0.00045 -0.00145 0.00102 -0.00043 1.84440 A23 1.88985 0.00006 0.00018 0.00006 0.00023 1.89008 A24 1.84061 0.00029 -0.00106 0.00056 -0.00051 1.84010 A25 1.99487 -0.00017 0.00061 0.00001 0.00063 1.99549 A26 1.93763 0.00004 0.00060 -0.00063 -0.00004 1.93760 A27 2.07089 -0.00068 0.00028 -0.00081 -0.00051 2.07039 A28 2.30117 0.00069 -0.00017 0.00134 0.00118 2.30235 A29 1.86918 0.00000 -0.00013 0.00008 -0.00005 1.86913 A30 2.12452 -0.00015 -0.00024 0.00035 0.00008 2.12459 A31 1.96216 0.00026 0.00003 0.00028 0.00035 1.96251 A32 2.18652 -0.00010 -0.00005 -0.00044 -0.00052 2.18600 A33 1.84531 -0.00024 -0.00006 -0.00019 -0.00031 1.84501 A34 1.99824 -0.00032 0.00040 0.00076 0.00098 1.99922 A35 2.41920 0.00058 0.00071 0.00026 0.00084 2.42004 A36 2.29392 0.00005 -0.00003 -0.00006 -0.00017 2.29375 A37 1.89267 0.00005 -0.00017 0.00011 -0.00004 1.89262 A38 2.08740 -0.00011 -0.00002 -0.00026 -0.00033 2.08707 A39 2.25636 0.00001 0.00014 -0.00013 0.00000 2.25636 A40 1.92836 0.00010 0.00061 -0.00021 0.00042 1.92877 A41 2.09766 -0.00011 -0.00076 0.00041 -0.00036 2.09729 A42 1.99392 -0.00005 -0.00040 -0.00007 -0.00048 1.99344 A43 2.18856 0.00002 -0.00028 0.00023 -0.00006 2.18850 A44 2.10001 0.00002 0.00067 -0.00013 0.00054 2.10055 A45 2.04521 0.00006 0.00080 -0.00033 0.00047 2.04567 A46 2.15164 -0.00004 -0.00041 0.00011 -0.00031 2.15133 A47 2.08584 -0.00002 -0.00035 0.00021 -0.00014 2.08571 A48 2.00067 0.00001 -0.00020 -0.00067 -0.00097 1.99969 A49 2.09824 0.00005 0.00042 -0.00101 -0.00069 2.09755 A50 2.02079 -0.00002 0.00017 -0.00128 -0.00124 2.01955 A51 1.98591 0.00001 0.00037 -0.00018 0.00018 1.98610 A52 1.85497 -0.00007 0.00040 -0.00028 0.00011 1.85509 A53 2.21162 0.00005 -0.00007 0.00013 0.00005 2.21167 A54 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-1.95856 D141 -2.24928 -0.00000 0.01171 0.01029 0.02199 -2.22728 D142 -0.31565 -0.00002 0.01210 0.01001 0.02211 -0.29354 D143 2.13218 0.00001 0.01159 0.01086 0.02244 2.15462 D144 2.78518 0.00000 -0.00767 -0.00294 -0.01060 2.77458 D145 -1.43110 0.00000 -0.00795 -0.00282 -0.01077 -1.44187 D146 0.68258 -0.00000 -0.00799 -0.00320 -0.01119 0.67139 D147 0.37414 0.00006 0.03521 0.04838 0.08358 0.45772 D148 2.46996 -0.00001 0.03234 0.04897 0.08133 2.55129 D149 -1.74160 0.00006 0.03352 0.04830 0.08183 -1.65977 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.164559 0.001800 NO RMS Displacement 0.023426 0.001200 NO Predicted change in Energy=-1.994416D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:45:18 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.079576 14.198766 -0.079595 2 8 0 21.373032 13.819787 -0.697975 3 8 0 19.536015 13.517454 1.191069 4 8 0 19.984582 15.821537 0.262248 5 6 0 20.607614 16.722552 -0.703559 6 1 0 20.265135 16.447683 -1.706743 7 1 0 21.694208 16.608986 -0.657193 8 6 0 20.298056 18.195612 -0.481835 9 1 0 20.782129 18.723206 -1.311406 10 8 0 18.865815 18.477646 -0.599387 11 6 0 18.365090 19.100133 0.544327 12 1 0 17.970401 20.095874 0.323889 13 7 0 17.173785 18.281071 0.964793 14 6 0 17.340656 16.956466 1.176012 15 1 0 18.321380 16.490693 1.136681 16 7 0 16.186712 16.306258 1.251239 17 6 0 15.201128 17.263412 1.042162 18 6 0 13.799394 17.140568 0.829419 19 8 0 13.102534 16.119047 0.767205 20 7 0 13.216496 18.411436 0.624039 21 1 0 12.207918 18.393948 0.514694 22 6 0 13.909293 19.602670 0.522449 23 7 0 13.175083 20.737927 0.355233 24 1 0 13.719622 21.563494 0.140262 25 1 0 12.260192 20.692961 -0.071199 26 7 0 15.218213 19.685955 0.616066 27 6 0 15.821826 18.506559 0.861511 28 6 0 20.761196 18.870734 0.837690 29 1 0 21.478887 18.235894 1.367931 30 6 0 19.460213 19.077086 1.625639 31 1 0 19.290797 18.250315 2.323938 32 1 0 19.502685 20.006704 2.195648 33 8 0 21.308328 20.142302 0.591036 34 78 0 16.361995 14.262310 1.309183 35 7 0 17.751302 14.457715 2.846316 36 7 0 14.921774 14.097027 -0.203245 37 7 0 17.083368 12.306930 1.105936 38 1 0 16.805160 11.841986 0.241886 39 1 0 18.119874 12.518749 1.035454 40 1 0 16.909278 11.659267 1.875731 41 1 0 14.537268 13.158432 -0.312070 42 1 0 14.143021 14.733536 0.052175 43 1 0 15.306745 14.383985 -1.105438 44 1 0 17.793052 15.401860 3.231063 45 1 0 17.579300 13.823929 3.627819 46 1 0 18.670316 14.203976 2.366554 47 15 0 22.746303 20.107687 -0.337620 48 8 0 22.372879 20.436432 -1.756285 49 8 0 23.439594 18.832500 0.047211 50 8 0 23.433523 21.416834 0.393139 51 6 0 23.911008 22.478118 -0.421230 52 1 0 23.968871 23.373060 0.209602 53 1 0 24.916562 22.258996 -0.807536 54 1 0 23.245041 22.660200 -1.270248 55 8 0 18.822644 13.984705 -1.157704 56 6 0 19.121711 13.877665 -2.556583 57 1 0 20.135177 13.497383 -2.704984 58 1 0 18.396678 13.185078 -2.998850 59 1 0 19.023461 14.853422 -3.047309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1263634 0.0611552 0.0450821 Leave Link 202 at Mon Dec 8 19:45:18 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4711.6261835358 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:45:18 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15289 LenP2D= 50761. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.46D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:45:18 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:45:18 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003888 -0.003725 0.026281 Rot= 1.000000 0.000230 -0.000163 0.000014 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31117002821 Leave Link 401 at Mon Dec 8 19:45:20 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47226043533 DIIS: error= 9.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47226043533 IErMin= 1 ErrMin= 9.89D-04 ErrMax= 9.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.947 Goal= None Shift= 0.000 RMSDP=9.96D-05 MaxDP=6.20D-03 OVMax= 8.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.96D-05 CP: 1.00D+00 E= -2465.47429479057 Delta-E= -0.002034355243 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47429479057 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.692D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.691D-01 0.107D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.01D-03 DE=-2.03D-03 OVMax= 1.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.09D+00 E= -2465.47430499492 Delta-E= -0.000010204348 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47430499492 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.45D-05 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: -0.472D-01 0.638D+00 0.409D+00 Coeff-En: 0.000D+00 0.234D+00 0.766D+00 Coeff: -0.225D-01 0.427D+00 0.596D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=7.97D-04 DE=-1.02D-05 OVMax= 9.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.29D-06 CP: 1.00D+00 1.10D+00 3.08D-01 E= -2465.47431095662 Delta-E= -0.000005961698 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47431095662 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.111D-01 0.131D+00 0.420D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.403D+00 0.597D+00 Coeff: -0.111D-01 0.131D+00 0.420D+00 0.460D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=3.68D-04 DE=-5.96D-06 OVMax= 6.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.11D+00 6.06D-01 5.39D-01 E= -2465.47431988272 Delta-E= -0.000008926098 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47431988272 IErMin= 5 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.287D-01 0.229D+00 0.289D+00 0.456D+00 Coeff: -0.305D-02 0.287D-01 0.229D+00 0.289D+00 0.456D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=9.54D-05 DE=-8.93D-06 OVMax= 1.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.75D-07 CP: 1.00D+00 1.11D+00 6.10D-01 5.97D-01 6.21D-01 E= -2465.47432008624 Delta-E= -0.000000203520 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47432008624 IErMin= 6 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-04-0.574D-02 0.638D-01 0.918D-01 0.269D+00 0.581D+00 Coeff: 0.387D-04-0.574D-02 0.638D-01 0.918D-01 0.269D+00 0.581D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=2.78D-05 DE=-2.04D-07 OVMax= 5.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 1.11D+00 6.19D-01 6.07D-01 6.84D-01 CP: 7.00D-01 E= -2465.47432010791 Delta-E= -0.000000021668 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47432010791 IErMin= 7 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.695D-02 0.112D-01 0.207D-01 0.105D+00 0.340D+00 Coeff-Com: 0.529D+00 Coeff: 0.370D-03-0.695D-02 0.112D-01 0.207D-01 0.105D+00 0.340D+00 Coeff: 0.529D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.04D-06 DE=-2.17D-08 OVMax= 1.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.11D+00 6.19D-01 6.11D-01 7.04D-01 CP: 8.11D-01 8.13D-01 E= -2465.47432011102 Delta-E= -0.000000003117 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47432011102 IErMin= 8 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.297D-02-0.398D-02-0.320D-02 0.158D-01 0.976D-01 Coeff-Com: 0.293D+00 0.604D+00 Coeff: 0.199D-03-0.297D-02-0.398D-02-0.320D-02 0.158D-01 0.976D-01 Coeff: 0.293D+00 0.604D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=5.28D-06 DE=-3.12D-09 OVMax= 9.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.11D+00 6.20D-01 6.12D-01 7.17D-01 CP: 8.38D-01 9.21D-01 8.51D-01 E= -2465.47432011131 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47432011131 IErMin= 9 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.542D-04-0.479D-02-0.650D-02-0.152D-01-0.217D-01 Coeff-Com: 0.490D-01 0.350D+00 0.649D+00 Coeff: 0.289D-04-0.542D-04-0.479D-02-0.650D-02-0.152D-01-0.217D-01 Coeff: 0.490D-01 0.350D+00 0.649D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=3.01D-06 DE=-2.89D-10 OVMax= 5.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.11D+00 6.20D-01 6.13D-01 7.20D-01 CP: 8.55D-01 9.70D-01 9.95D-01 7.64D-01 E= -2465.47432011167 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47432011167 IErMin=10 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 8.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.419D-03-0.245D-02-0.363D-02-0.120D-01-0.279D-01 Coeff-Com: -0.133D-01 0.128D+00 0.409D+00 0.521D+00 Coeff: -0.107D-04 0.419D-03-0.245D-02-0.363D-02-0.120D-01-0.279D-01 Coeff: -0.133D-01 0.128D+00 0.409D+00 0.521D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=8.23D-07 DE=-3.63D-10 OVMax= 1.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.00D-09 CP: 1.00D+00 1.11D+00 6.20D-01 6.14D-01 7.21D-01 CP: 8.58D-01 9.89D-01 1.02D+00 8.43D-01 6.06D-01 E= -2465.47432011150 Delta-E= 0.000000000176 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.47432011167 IErMin=11 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-05 0.228D-03-0.741D-03-0.117D-02-0.459D-02-0.123D-01 Coeff-Com: -0.128D-01 0.275D-01 0.141D+00 0.275D+00 0.588D+00 Coeff: -0.865D-05 0.228D-03-0.741D-03-0.117D-02-0.459D-02-0.123D-01 Coeff: -0.128D-01 0.275D-01 0.141D+00 0.275D+00 0.588D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=2.31D-07 DE= 1.76D-10 OVMax= 3.84D-07 SCF Done: E(RB3LYP) = -2465.47432011 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0386 KE= 2.373835495216D+03 PE=-1.519192550950D+04 EE= 5.640989510638D+03 Leave Link 502 at Mon Dec 8 19:45:51 2025, MaxMem= 4026531840 cpu: 738.3 elap: 30.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:45:51 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= 19306 NPrTT= 120500 LenC2= 15289 LenP2D= 50761. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:45:51 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:45:51 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:46:00 2025, MaxMem= 4026531840 cpu: 221.1 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26464068D+01-3.89072703D+00 1.86194632D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000505678 -0.000212097 -0.000008972 2 8 0.000130313 0.000034188 0.000030654 3 8 0.000031367 0.000139319 0.000426225 4 8 -0.000282447 0.000151712 -0.000175738 5 6 0.000139530 -0.000003665 0.000068754 6 1 0.000017421 -0.000025017 -0.000045635 7 1 0.000006984 -0.000003403 -0.000007230 8 6 0.000018741 0.000004262 0.000055459 9 1 -0.000013364 0.000051447 0.000021424 10 8 0.000049626 -0.000039309 -0.000035154 11 6 -0.000094113 -0.000001245 0.000237258 12 1 -0.000013940 0.000008789 0.000025877 13 7 0.000244992 -0.000266026 -0.000398268 14 6 0.000010283 -0.000125549 -0.000357167 15 1 -0.000036552 0.000069817 0.000000362 16 7 -0.000253848 -0.000060585 0.000043917 17 6 0.000218076 0.000117247 0.000056905 18 6 -0.000139822 -0.000035255 0.000060329 19 8 0.000024019 0.000073952 -0.000020340 20 7 -0.000007712 -0.000050241 -0.000052089 21 1 -0.000005222 0.000028564 0.000036844 22 6 0.000104351 -0.000026130 0.000053640 23 7 0.000000119 -0.000000654 -0.000157348 24 1 -0.000015615 0.000017155 0.000068038 25 1 -0.000016456 0.000010867 0.000044149 26 7 -0.000061842 -0.000017811 -0.000005700 27 6 -0.000062960 0.000133163 0.000160340 28 6 0.000146517 0.000191595 0.000106201 29 1 -0.000011118 -0.000025277 0.000007241 30 6 -0.000090169 -0.000102820 -0.000050963 31 1 -0.000007704 0.000041637 0.000035883 32 1 0.000019737 0.000030290 -0.000038141 33 8 -0.000025109 -0.000090214 0.000047951 34 78 -0.000037049 -0.000044414 -0.000106260 35 7 0.000185161 -0.000197624 -0.000305835 36 7 0.000119920 0.000165628 0.000181093 37 7 -0.000346072 -0.000054218 0.000068298 38 1 0.000004347 -0.000030134 -0.000042101 39 1 0.000338596 0.000024584 0.000015896 40 1 0.000013639 0.000018337 -0.000023179 41 1 -0.000077013 -0.000035190 -0.000025171 42 1 0.000002768 -0.000077700 -0.000023998 43 1 0.000025201 -0.000024949 -0.000016650 44 1 0.000119080 0.000006039 0.000027759 45 1 -0.000067569 0.000009383 0.000008189 46 1 0.000229234 0.000127350 0.000034486 47 15 -0.000046750 0.000058712 0.000068772 48 8 0.000007902 0.000045191 0.000004090 49 8 0.000083769 0.000002209 0.000012500 50 8 -0.000071288 -0.000140328 -0.000077430 51 6 0.000037901 -0.000013367 0.000002494 52 1 -0.000014065 -0.000012562 -0.000011210 53 1 -0.000007012 -0.000002791 -0.000002245 54 1 -0.000003343 0.000004760 -0.000006916 55 8 0.000076742 0.000233751 0.000075666 56 6 0.000022844 -0.000260344 -0.000077084 57 1 -0.000054340 0.000088936 0.000024037 58 1 -0.000015622 0.000013974 -0.000039942 59 1 -0.000045391 0.000076064 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505678 RMS 0.000116509 Leave Link 716 at Mon Dec 8 19:46:00 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002768775 RMS 0.000351486 Search for a local minimum. Step number 56 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35149D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 DE= -2.96D-05 DEPred=-1.99D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.0320D+00 5.3839D-01 Trust test= 1.48D+00 RLast= 1.79D-01 DXMaxT set to 1.21D+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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 ITU= 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00089 0.00124 0.00220 0.00314 0.00332 Eigenvalues --- 0.00590 0.00638 0.00687 0.00962 0.01044 Eigenvalues --- 0.01215 0.01268 0.01321 0.01575 0.01669 Eigenvalues --- 0.01777 0.01878 0.01993 0.02137 0.02225 Eigenvalues --- 0.02308 0.02393 0.02512 0.02733 0.02926 Eigenvalues --- 0.03048 0.03113 0.03204 0.03365 0.03399 Eigenvalues --- 0.03516 0.03685 0.03855 0.03908 0.04284 Eigenvalues --- 0.04395 0.04461 0.04788 0.05186 0.05417 Eigenvalues --- 0.05599 0.05730 0.05973 0.06059 0.06481 Eigenvalues --- 0.06782 0.06970 0.07184 0.07590 0.08056 Eigenvalues --- 0.08591 0.09160 0.09790 0.09921 0.10214 Eigenvalues --- 0.10309 0.10700 0.11683 0.11890 0.12226 Eigenvalues --- 0.12745 0.13296 0.13635 0.14011 0.14352 Eigenvalues --- 0.14960 0.15196 0.15324 0.15492 0.15679 Eigenvalues --- 0.15757 0.15839 0.15865 0.15953 0.15975 Eigenvalues --- 0.15980 0.15994 0.16015 0.16028 0.16049 Eigenvalues --- 0.16145 0.16213 0.16384 0.16574 0.16761 Eigenvalues --- 0.17143 0.17535 0.17698 0.19345 0.19462 Eigenvalues --- 0.19678 0.20444 0.20880 0.21116 0.21477 Eigenvalues --- 0.22295 0.23538 0.23670 0.24185 0.24286 Eigenvalues --- 0.24806 0.24894 0.25002 0.25132 0.25354 Eigenvalues --- 0.25475 0.25625 0.27218 0.27473 0.27725 Eigenvalues --- 0.28616 0.28923 0.29858 0.32003 0.32707 Eigenvalues --- 0.33361 0.33708 0.33923 0.34180 0.34199 Eigenvalues --- 0.34234 0.34348 0.34395 0.34421 0.34461 Eigenvalues --- 0.34497 0.34601 0.34672 0.34743 0.35026 Eigenvalues --- 0.35529 0.35664 0.36274 0.36757 0.37714 Eigenvalues --- 0.39707 0.40510 0.41197 0.41790 0.42680 Eigenvalues --- 0.43179 0.43229 0.43438 0.43529 0.43595 Eigenvalues --- 0.43654 0.43800 0.43936 0.44101 0.44299 Eigenvalues --- 0.44570 0.45549 0.47056 0.47877 0.49768 Eigenvalues --- 0.50743 0.51120 0.52961 0.54428 0.57057 Eigenvalues --- 0.60627 0.62827 0.65327 0.66277 0.66560 Eigenvalues --- 0.69366 0.72233 0.92323 1.65478 2.96468 Eigenvalues --- 21.64394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.15751263D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.96D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2335612367D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.31D-06 Info= 0 Equed=N FErr= 2.01D-11 BErr= 1.03D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.08259 -0.11461 0.13043 -0.89513 0.92914 RFO-DIIS coefs: -0.14555 -0.42109 0.40455 0.16429 -0.13460 Iteration 1 RMS(Cart)= 0.01133371 RMS(Int)= 0.00023136 Iteration 2 RMS(Cart)= 0.00025689 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001319 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80231 0.00009 0.00005 0.00008 0.00014 2.80245 R2 2.91179 0.00028 -0.00013 -0.00004 -0.00017 2.91162 R3 3.13903 -0.00022 -0.00151 0.00072 -0.00079 3.13824 R4 3.15534 -0.00000 0.00056 -0.00021 0.00036 3.15570 R5 2.75976 0.00028 -0.00017 0.00007 -0.00010 2.75966 R6 2.06942 0.00004 -0.00005 0.00005 -0.00000 2.06942 R7 2.06641 0.00001 0.00007 -0.00003 0.00004 2.06645 R8 2.87518 -0.00036 0.00020 -0.00023 -0.00003 2.87515 R9 2.07084 0.00000 0.00007 -0.00003 0.00005 2.07089 R10 2.76745 -0.00030 -0.00015 -0.00007 -0.00021 2.76724 R11 2.93452 -0.00001 -0.00004 0.00026 0.00021 2.93473 R12 2.63635 -0.00042 0.00012 -0.00005 0.00008 2.63643 R13 2.06653 0.00001 -0.00005 0.00008 0.00002 2.06655 R14 2.84519 -0.00046 0.00077 -0.00094 -0.00017 2.84502 R15 2.90862 -0.00006 -0.00012 -0.00001 -0.00013 2.90849 R16 2.55430 -0.00026 0.00032 -0.00026 0.00006 2.55436 R17 2.59747 0.00003 -0.00011 0.00016 0.00004 2.59750 R18 2.05304 -0.00006 -0.00004 -0.00001 -0.00006 2.05298 R19 2.50702 -0.00048 -0.00024 0.00021 -0.00002 2.50699 R20 2.62613 0.00023 0.00020 -0.00016 0.00004 2.62617 R21 3.87822 0.00016 -0.00025 0.00001 -0.00024 3.87799 R22 2.68927 0.00010 -0.00027 0.00036 0.00009 2.68936 R23 2.64785 0.00027 0.00013 -0.00012 0.00001 2.64786 R24 2.33975 -0.00007 0.00014 -0.00009 0.00005 2.33979 R25 2.67051 0.00000 0.00010 -0.00015 -0.00005 2.67046 R26 1.91739 0.00000 0.00001 0.00000 0.00001 1.91740 R27 2.61119 0.00004 -0.00009 0.00001 -0.00007 2.61112 R28 2.57435 0.00005 -0.00015 0.00013 -0.00002 2.57433 R29 2.48481 -0.00004 0.00018 -0.00017 0.00001 2.48482 R30 1.91255 -0.00001 0.00002 -0.00003 -0.00001 1.91253 R31 1.90936 -0.00000 -0.00002 0.00001 -0.00001 1.90936 R32 2.54627 -0.00003 -0.00003 -0.00000 -0.00003 2.54624 R33 2.06945 0.00001 0.00001 0.00003 0.00004 2.06949 R34 2.90059 -0.00012 0.00038 -0.00048 -0.00010 2.90049 R35 2.65712 -0.00015 0.00017 -0.00039 -0.00022 2.65689 R36 2.06998 -0.00001 -0.00001 0.00003 0.00002 2.07000 R37 2.06223 0.00001 -0.00003 0.00004 0.00001 2.06224 R38 3.23545 -0.00001 -0.00001 -0.00023 -0.00023 3.23521 R39 3.93278 0.00013 0.00019 -0.00013 0.00005 3.93283 R40 3.95896 -0.00013 0.00072 -0.00128 -0.00056 3.95841 R41 3.95725 0.00003 0.00004 -0.00010 -0.00006 3.95719 R42 1.92825 0.00002 -0.00006 0.00013 0.00007 1.92832 R43 1.92902 0.00001 -0.00003 0.00001 -0.00002 1.92899 R44 2.01692 0.00015 0.00031 -0.00054 -0.00024 2.01668 R45 1.92775 0.00006 -0.00019 0.00021 0.00002 1.92778 R46 1.96099 -0.00006 0.00005 -0.00000 0.00005 1.96104 R47 1.93131 0.00002 -0.00000 0.00005 0.00005 1.93137 R48 1.92729 0.00005 -0.00005 0.00012 0.00007 1.92737 R49 2.00363 0.00034 -0.00102 0.00096 -0.00005 2.00358 R50 1.92933 -0.00003 0.00006 -0.00007 -0.00001 1.92933 R51 2.84096 0.00000 0.00009 0.00001 0.00011 2.84107 R52 2.83764 0.00004 -0.00004 0.00014 0.00010 2.83775 R53 3.11670 -0.00019 0.00013 -0.00033 -0.00020 3.11650 R54 2.68415 -0.00000 0.00005 -0.00001 0.00004 2.68419 R55 2.07200 -0.00002 -0.00003 -0.00005 -0.00008 2.07192 R56 2.07731 -0.00001 0.00000 -0.00000 -0.00000 2.07731 R57 2.06793 0.00001 0.00006 0.00000 0.00007 2.06800 R58 2.71079 0.00008 -0.00049 0.00050 0.00000 2.71080 R59 2.06469 -0.00008 0.00009 -0.00033 -0.00024 2.06445 R60 2.07091 0.00002 0.00036 0.00000 0.00036 2.07127 R61 2.07231 0.00007 -0.00033 0.00012 -0.00021 2.07209 A1 2.13954 0.00002 -0.00042 0.00003 -0.00039 2.13915 A2 1.96640 -0.00000 0.00076 -0.00046 0.00031 1.96671 A3 1.93327 0.00025 -0.00054 0.00105 0.00050 1.93377 A4 1.81531 -0.00048 0.00035 -0.00033 0.00001 1.81531 A5 1.78259 0.00030 0.00118 -0.00002 0.00116 1.78375 A6 1.78756 -0.00010 -0.00152 -0.00033 -0.00186 1.78570 A7 2.02888 0.00229 0.00015 0.00006 0.00021 2.02909 A8 1.89394 0.00086 -0.00054 0.00049 -0.00005 1.89389 A9 1.90901 0.00084 -0.00053 0.00028 -0.00025 1.90877 A10 1.99781 -0.00277 0.00012 -0.00032 -0.00020 1.99761 A11 1.90027 -0.00025 0.00049 -0.00047 0.00002 1.90028 A12 1.88902 0.00062 0.00019 0.00028 0.00047 1.88949 A13 1.87187 0.00077 0.00032 -0.00029 0.00003 1.87190 A14 1.83997 0.00081 0.00014 0.00024 0.00037 1.84034 A15 1.95383 -0.00080 0.00020 -0.00027 -0.00006 1.95378 A16 2.07610 -0.00052 -0.00062 0.00031 -0.00030 2.07580 A17 1.85306 -0.00001 0.00037 -0.00028 0.00009 1.85315 A18 1.87780 -0.00011 0.00019 -0.00038 -0.00018 1.87761 A19 1.85060 0.00067 -0.00015 0.00028 0.00011 1.85070 A20 1.95104 -0.00054 0.00030 -0.00054 -0.00026 1.95077 A21 1.95042 0.00034 0.00025 0.00023 0.00048 1.95090 A22 1.84440 -0.00096 -0.00062 -0.00015 -0.00077 1.84363 A23 1.89008 0.00029 -0.00037 0.00060 0.00022 1.89030 A24 1.84010 0.00075 -0.00020 0.00036 0.00016 1.84027 A25 1.99549 -0.00029 -0.00004 -0.00001 -0.00005 1.99544 A26 1.93760 -0.00020 0.00097 -0.00109 -0.00011 1.93749 A27 2.07039 -0.00167 -0.00035 -0.00047 -0.00083 2.06955 A28 2.30235 0.00158 0.00051 0.00015 0.00066 2.30301 A29 1.86913 0.00009 -0.00012 0.00021 0.00009 1.86923 A30 2.12459 -0.00019 0.00027 -0.00019 0.00007 2.12466 A31 1.96251 0.00025 0.00010 -0.00040 -0.00029 1.96222 A32 2.18600 -0.00006 -0.00029 0.00076 0.00046 2.18645 A33 1.84501 -0.00009 0.00002 0.00034 0.00035 1.84535 A34 1.99922 -0.00052 0.00046 0.00041 0.00083 2.00004 A35 2.42004 0.00063 0.00057 -0.00093 -0.00039 2.41965 A36 2.29375 0.00007 -0.00028 0.00030 0.00001 2.29376 A37 1.89262 -0.00001 -0.00010 -0.00018 -0.00026 1.89236 A38 2.08707 -0.00008 -0.00002 -0.00007 -0.00010 2.08697 A39 2.25636 0.00004 0.00007 0.00004 0.00011 2.25647 A40 1.92877 -0.00001 0.00000 0.00005 0.00005 1.92882 A41 2.09729 -0.00003 -0.00005 -0.00012 -0.00017 2.09712 A42 1.99344 0.00000 -0.00011 0.00021 0.00010 1.99354 A43 2.18850 0.00004 -0.00005 -0.00004 -0.00009 2.18841 A44 2.10055 -0.00004 0.00013 -0.00015 -0.00002 2.10052 A45 2.04567 -0.00005 0.00018 -0.00023 -0.00005 2.04562 A46 2.15133 0.00005 -0.00005 0.00007 0.00002 2.15134 A47 2.08571 0.00000 -0.00011 0.00014 0.00003 2.08573 A48 1.99969 0.00004 -0.00038 0.00055 0.00009 1.99978 A49 2.09755 0.00003 -0.00023 0.00046 0.00016 2.09771 A50 2.01955 -0.00000 -0.00005 0.00020 0.00006 2.01961 A51 1.98610 -0.00004 0.00002 0.00005 0.00007 1.98616 A52 1.85509 -0.00024 0.00011 -0.00001 0.00010 1.85519 A53 2.21167 0.00020 -0.00002 0.00000 -0.00002 2.21165 A54 2.21631 0.00004 -0.00011 0.00002 -0.00009 2.21623 A55 1.93356 0.00021 0.00004 -0.00014 -0.00009 1.93347 A56 1.81508 -0.00061 -0.00010 0.00026 0.00012 1.81520 A57 1.93923 0.00010 0.00017 0.00009 0.00026 1.93950 A58 1.96584 -0.00019 0.00006 -0.00034 -0.00027 1.96557 A59 1.93282 -0.00013 0.00007 -0.00012 -0.00006 1.93276 A60 1.87369 0.00061 -0.00024 0.00029 0.00006 1.87375 A61 1.81773 0.00014 -0.00009 -0.00021 -0.00033 1.81740 A62 1.92742 -0.00005 0.00010 -0.00013 -0.00002 1.92740 A63 1.96263 -0.00003 0.00017 -0.00010 0.00008 1.96271 A64 1.93572 -0.00033 -0.00012 0.00018 0.00006 1.93578 A65 1.92801 0.00025 -0.00005 0.00002 -0.00002 1.92800 A66 1.89231 0.00002 -0.00001 0.00022 0.00021 1.89252 A67 1.98633 -0.00011 0.00000 -0.00020 -0.00020 1.98613 A68 1.55515 0.00024 0.00089 -0.00025 0.00065 1.55580 A69 1.57027 -0.00014 -0.00124 0.00026 -0.00097 1.56930 A70 1.50013 -0.00024 -0.00060 0.00031 -0.00028 1.49985 A71 1.66401 0.00008 0.00058 -0.00006 0.00051 1.66452 A72 1.97435 0.00010 -0.00022 0.00004 -0.00017 1.97418 A73 1.97652 -0.00012 0.00169 -0.00087 0.00080 1.97732 A74 1.79311 0.00023 -0.00148 0.00099 -0.00049 1.79262 A75 1.86786 -0.00004 0.00001 -0.00013 -0.00013 1.86773 A76 1.93289 -0.00017 0.00015 -0.00091 -0.00073 1.93216 A77 1.91943 -0.00001 -0.00017 0.00091 0.00072 1.92015 A78 1.99185 0.00006 0.00013 0.00034 0.00047 1.99232 A79 1.86484 0.00003 -0.00010 -0.00010 -0.00019 1.86464 A80 1.93498 -0.00002 -0.00068 0.00021 -0.00047 1.93451 A81 1.88363 -0.00008 0.00083 -0.00074 0.00009 1.88372 A82 1.88194 0.00000 0.00020 -0.00028 -0.00008 1.88186 A83 1.90471 -0.00000 -0.00040 0.00059 0.00020 1.90490 A84 1.99758 0.00006 -0.00006 0.00065 0.00058 1.99816 A85 1.72811 0.00004 -0.00025 -0.00035 -0.00060 1.72751 A86 2.04927 -0.00004 0.00008 -0.00024 -0.00016 2.04912 A87 1.87699 -0.00003 0.00093 -0.00037 0.00057 1.87755 A88 1.87872 -0.00001 -0.00037 0.00013 -0.00024 1.87847 A89 1.92149 -0.00003 -0.00018 0.00009 -0.00010 1.92138 A90 1.87423 0.00000 0.00044 0.00014 0.00058 1.87481 A91 1.83997 0.00008 0.00015 0.00052 0.00067 1.84063 A92 1.66452 0.00003 -0.00114 0.00026 -0.00088 1.66364 A93 2.14387 0.00004 -0.00056 0.00013 -0.00042 2.14345 A94 1.92627 -0.00006 -0.00006 -0.00036 -0.00042 1.92585 A95 1.94781 -0.00007 0.00100 -0.00054 0.00047 1.94827 A96 2.07045 -0.00005 -0.00108 0.00000 -0.00108 2.06937 A97 1.87311 -0.00000 -0.00002 -0.00015 -0.00017 1.87294 A98 1.93912 0.00000 0.00010 0.00008 0.00017 1.93929 A99 1.94397 0.00000 -0.00024 0.00002 -0.00021 1.94376 A100 1.89295 0.00001 -0.00001 0.00014 0.00013 1.89308 A101 1.92057 -0.00001 -0.00008 -0.00005 -0.00013 1.92044 A102 1.89358 -0.00000 0.00024 -0.00003 0.00021 1.89379 A103 2.07404 0.00024 -0.00076 0.00121 0.00045 2.07450 A104 1.93030 -0.00000 0.00077 0.00033 0.00110 1.93140 A105 1.87841 0.00007 0.00338 0.00012 0.00349 1.88189 A106 1.92976 -0.00010 -0.00352 -0.00014 -0.00367 1.92610 A107 1.91655 0.00004 -0.00221 0.00038 -0.00182 1.91473 A108 1.90924 0.00001 0.00116 -0.00031 0.00085 1.91009 A109 1.89913 -0.00002 0.00046 -0.00038 0.00004 1.89918 A110 3.23428 -0.00006 -0.00065 0.00020 -0.00047 3.23381 A111 3.16414 -0.00016 -0.00002 0.00025 0.00023 3.16437 A112 2.86060 0.00007 0.00060 -0.00059 -0.00002 2.86059 A113 3.12177 0.00019 0.00123 -0.00084 0.00040 3.12217 D1 0.64646 0.00004 0.00410 -0.00009 0.00402 0.65047 D2 3.00072 -0.00035 0.00442 -0.00068 0.00374 3.00447 D3 -1.43120 -0.00020 0.00529 -0.00091 0.00439 -1.42682 D4 -0.31588 0.00010 0.01489 0.00092 0.01581 -0.30008 D5 -2.62184 -0.00030 0.01491 0.00024 0.01515 -2.60669 D6 1.78491 0.00015 0.01467 0.00069 0.01535 1.80026 D7 0.85784 0.00022 0.00002 -0.00193 -0.00191 0.85593 D8 -1.21302 -0.00046 0.00005 -0.00180 -0.00176 -1.21477 D9 2.96951 -0.00020 -0.00005 -0.00142 -0.00148 2.96804 D10 -3.08423 0.00008 0.00178 -0.00070 0.00107 -3.08316 D11 -1.07705 0.00015 0.00239 -0.00103 0.00137 -1.07569 D12 1.09196 -0.00009 0.00181 -0.00060 0.00121 1.09316 D13 -0.96985 -0.00020 0.00130 -0.00008 0.00122 -0.96863 D14 1.03733 -0.00013 0.00191 -0.00041 0.00151 1.03884 D15 -3.07684 -0.00037 0.00133 0.00002 0.00135 -3.07549 D16 1.07779 0.00024 0.00214 -0.00064 0.00150 1.07929 D17 3.08497 0.00030 0.00275 -0.00097 0.00179 3.08676 D18 -1.02920 0.00006 0.00218 -0.00054 0.00163 -1.02757 D19 2.17004 -0.00101 -0.00027 0.00156 0.00130 2.17134 D20 -2.11399 -0.00045 0.00021 0.00155 0.00177 -2.11222 D21 -0.11996 -0.00027 0.00052 0.00113 0.00165 -0.11831 D22 0.23386 0.00060 0.00073 -0.00156 -0.00083 0.23303 D23 -1.88244 0.00109 0.00070 -0.00124 -0.00053 -1.88297 D24 2.39015 0.00066 0.00097 -0.00176 -0.00078 2.38937 D25 -1.85385 -0.00004 0.00082 -0.00179 -0.00098 -1.85483 D26 2.31303 0.00045 0.00079 -0.00146 -0.00067 2.31236 D27 0.30244 0.00002 0.00105 -0.00198 -0.00093 0.30151 D28 2.45235 -0.00030 0.00038 -0.00143 -0.00104 2.45131 D29 0.33605 0.00019 0.00035 -0.00110 -0.00074 0.33531 D30 -1.67454 -0.00024 0.00062 -0.00162 -0.00100 -1.67554 D31 2.06222 0.00026 -0.00139 -0.00001 -0.00141 2.06081 D32 -2.22827 0.00077 -0.00186 0.00044 -0.00141 -2.22968 D33 -0.15100 0.00017 -0.00124 -0.00061 -0.00184 -0.15285 D34 0.96259 -0.00069 -0.00217 -0.00216 -0.00433 0.95825 D35 -1.83070 -0.00059 -0.00225 -0.00173 -0.00398 -1.83468 D36 3.03032 -0.00040 -0.00227 -0.00180 -0.00407 3.02625 D37 0.23703 -0.00030 -0.00234 -0.00137 -0.00372 0.23332 D38 -1.08290 -0.00038 -0.00187 -0.00222 -0.00409 -1.08699 D39 2.40700 -0.00028 -0.00195 -0.00180 -0.00374 2.40326 D40 0.35961 0.00005 0.00140 -0.00015 0.00124 0.36085 D41 -1.71945 0.00039 0.00154 -0.00018 0.00137 -1.71808 D42 2.44748 0.00042 0.00137 -0.00030 0.00106 2.44854 D43 -1.82727 -0.00043 0.00139 -0.00091 0.00048 -1.82680 D44 2.37685 -0.00009 0.00154 -0.00094 0.00060 2.37745 D45 0.26060 -0.00006 0.00136 -0.00107 0.00029 0.26089 D46 2.37698 -0.00105 0.00096 -0.00058 0.00038 2.37736 D47 0.29792 -0.00071 0.00111 -0.00061 0.00051 0.29843 D48 -1.81834 -0.00068 0.00094 -0.00074 0.00020 -1.81814 D49 0.09661 -0.00025 0.00101 0.00041 0.00144 0.09805 D50 -2.90035 -0.00028 0.00060 -0.00092 -0.00030 -2.90066 D51 2.96926 0.00006 0.00122 0.00010 0.00133 2.97059 D52 -0.02771 0.00003 0.00081 -0.00122 -0.00042 -0.02812 D53 2.83890 -0.00029 -0.00033 0.00041 0.00010 2.83900 D54 -0.28751 -0.00034 0.00060 0.00006 0.00068 -0.28683 D55 0.01612 0.00010 -0.00033 0.00091 0.00058 0.01670 D56 -3.11030 0.00006 0.00060 0.00056 0.00116 -3.10914 D57 0.02698 -0.00016 -0.00094 0.00100 0.00007 0.02705 D58 3.00034 -0.00001 0.00341 0.00007 0.00349 3.00383 D59 -2.96394 -0.00018 -0.00143 -0.00028 -0.00170 -2.96565 D60 0.00942 -0.00003 0.00291 -0.00121 0.00172 0.01113 D61 2.97158 0.00006 -0.00243 -0.00000 -0.00245 2.96913 D62 -0.01573 0.00023 0.00069 -0.00039 0.00030 -0.01543 D63 0.06266 0.00007 -0.00844 0.00100 -0.00741 0.05525 D64 -2.92465 0.00024 -0.00532 0.00062 -0.00466 -2.92932 D65 0.88170 -0.00035 -0.00042 0.00224 0.00182 0.88353 D66 -2.28513 -0.00012 0.00080 0.00135 0.00214 -2.28299 D67 -2.50639 -0.00031 0.00591 0.00115 0.00702 -2.49937 D68 0.60995 -0.00007 0.00712 0.00027 0.00734 0.61729 D69 -1.91484 -0.00009 -0.00490 0.00449 -0.00042 -1.91526 D70 0.00401 -0.00007 -0.00378 0.00387 0.00007 0.00408 D71 2.01613 -0.00006 -0.00428 0.00369 -0.00060 2.01553 D72 0.83648 -0.00017 0.00237 0.00339 0.00580 0.84228 D73 2.75533 -0.00015 0.00349 0.00277 0.00629 2.76162 D74 -1.51573 -0.00014 0.00299 0.00259 0.00562 -1.51011 D75 -0.01154 0.00013 0.00235 -0.00090 0.00146 -0.01008 D76 -3.11063 0.00019 0.00161 0.00022 0.00183 -3.10880 D77 2.96164 -0.00005 -0.00107 -0.00048 -0.00155 2.96009 D78 -0.13745 0.00001 -0.00181 0.00063 -0.00118 -0.13863 D79 -0.00036 -0.00021 -0.00023 -0.00033 -0.00055 -0.00090 D80 3.12601 -0.00016 -0.00116 0.00002 -0.00113 3.12488 D81 -3.00906 -0.00008 0.00250 -0.00070 0.00180 -3.00726 D82 0.11730 -0.00002 0.00156 -0.00035 0.00122 0.11852 D83 -3.08841 0.00001 0.00035 0.00016 0.00050 -3.08791 D84 0.09337 0.00002 0.00122 -0.00048 0.00074 0.09411 D85 0.09123 0.00006 -0.00032 0.00115 0.00083 0.09206 D86 -3.01018 0.00007 0.00055 0.00051 0.00107 -3.00911 D87 -3.11553 -0.00001 -0.00062 0.00067 0.00005 -3.11548 D88 -0.00741 -0.00001 -0.00011 -0.00006 -0.00016 -0.00757 D89 0.06854 -0.00000 0.00032 -0.00001 0.00030 0.06884 D90 -3.10653 -0.00000 0.00082 -0.00074 0.00009 -3.10644 D91 -2.98156 -0.00006 0.00021 -0.00137 -0.00118 -2.98274 D92 -0.45318 0.00004 -0.00137 0.00069 -0.00065 -0.45383 D93 0.19219 -0.00006 -0.00028 -0.00067 -0.00097 0.19122 D94 2.72057 0.00004 -0.00186 0.00139 -0.00045 2.72013 D95 -0.03353 -0.00001 -0.00040 0.00041 0.00000 -0.03353 D96 3.07386 -0.00001 0.00012 -0.00034 -0.00022 3.07364 D97 3.10128 0.00008 -0.00144 0.00020 -0.00125 3.10003 D98 -0.02207 0.00002 -0.00033 -0.00022 -0.00055 -0.02263 D99 -0.41301 0.00003 -0.00109 0.00090 -0.00019 -0.41319 D100 1.66040 -0.00012 -0.00109 0.00072 -0.00038 1.66002 D101 -2.52417 -0.00015 -0.00122 0.00113 -0.00009 -2.52425 D102 -2.50760 0.00026 -0.00111 0.00109 -0.00001 -2.50761 D103 -0.43419 0.00012 -0.00111 0.00091 -0.00020 -0.43439 D104 1.66442 0.00009 -0.00123 0.00132 0.00009 1.66451 D105 1.64343 0.00012 -0.00106 0.00126 0.00020 1.64363 D106 -2.56635 -0.00003 -0.00106 0.00108 0.00001 -2.56634 D107 -0.46773 -0.00006 -0.00119 0.00148 0.00030 -0.46743 D108 -1.12945 -0.00017 -0.00024 0.00017 -0.00009 -1.12954 D109 1.02726 0.00008 -0.00002 -0.00003 -0.00006 1.02720 D110 -3.10336 0.00016 -0.00007 -0.00034 -0.00039 -3.10375 D111 1.73882 0.00004 -0.00443 0.00196 -0.00247 1.73635 D112 -0.57399 -0.00006 -0.00413 0.00134 -0.00278 -0.57677 D113 -2.56670 -0.00001 -0.00483 0.00171 -0.00313 -2.56982 D114 0.19988 -0.00002 -0.00027 0.00075 0.00049 0.20037 D115 2.32906 -0.00009 0.00087 -0.00007 0.00081 2.32986 D116 -1.88463 -0.00001 0.00055 0.00120 0.00175 -1.88288 D117 3.05867 0.00007 0.00045 0.00008 0.00052 3.05919 D118 -1.09534 0.00001 0.00159 -0.00074 0.00084 -1.09450 D119 0.97416 0.00008 0.00127 0.00053 0.00179 0.97594 D120 -2.66830 -0.00005 -0.00266 0.00134 -0.00131 -2.66961 D121 -0.59508 -0.00002 -0.00119 0.00026 -0.00094 -0.59602 D122 1.47502 0.00000 -0.00224 0.00106 -0.00119 1.47383 D123 -0.54989 -0.00002 -0.00117 0.00024 -0.00093 -0.55082 D124 1.52333 0.00001 0.00029 -0.00085 -0.00055 1.52277 D125 -2.68976 0.00003 -0.00075 -0.00005 -0.00081 -2.69056 D126 1.52673 0.00000 -0.00152 0.00159 0.00009 1.52682 D127 -2.68324 0.00003 -0.00006 0.00051 0.00047 -2.68277 D128 -0.61314 0.00005 -0.00110 0.00131 0.00022 -0.61292 D129 -2.87895 0.00006 -0.00190 0.00023 -0.00170 -2.88064 D130 -0.79842 0.00002 -0.00085 -0.00057 -0.00143 -0.79986 D131 1.27520 0.00003 -0.00176 0.00019 -0.00157 1.27363 D132 0.54364 -0.00001 -0.00250 0.00082 -0.00168 0.54196 D133 2.62416 -0.00005 -0.00145 0.00002 -0.00142 2.62274 D134 -1.58540 -0.00005 -0.00235 0.00079 -0.00156 -1.58696 D135 -2.89195 0.00023 -0.00455 0.00210 -0.00247 -2.89442 D136 -0.90155 0.00024 -0.00364 0.00172 -0.00193 -0.90348 D137 1.16321 0.00021 -0.00402 0.00149 -0.00254 1.16068 D138 0.26946 0.00003 -0.00579 0.00294 -0.00286 0.26660 D139 2.25986 0.00005 -0.00488 0.00256 -0.00233 2.25753 D140 -1.95856 0.00002 -0.00526 0.00233 -0.00293 -1.96149 D141 -2.22728 0.00001 -0.01243 -0.00009 -0.01251 -2.23979 D142 -0.29354 0.00001 -0.01245 0.00009 -0.01236 -0.30590 D143 2.15462 -0.00007 -0.01230 -0.00065 -0.01296 2.14167 D144 2.77458 -0.00001 0.00486 -0.00031 0.00455 2.77913 D145 -1.44187 -0.00000 0.00490 -0.00019 0.00470 -1.43717 D146 0.67139 -0.00000 0.00511 -0.00017 0.00494 0.67633 D147 0.45772 -0.00009 -0.05875 -0.00118 -0.05992 0.39780 D148 2.55129 0.00000 -0.05885 -0.00045 -0.05934 2.49195 D149 -1.65977 -0.00003 -0.05838 -0.00092 -0.05928 -1.71905 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.100057 0.001800 NO RMS Displacement 0.011327 0.001200 NO Predicted change in Energy=-3.204021D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:46:00 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.080226 14.200846 -0.078675 2 8 0 21.375887 13.820464 -0.691727 3 8 0 19.531092 13.519655 1.189544 4 8 0 19.985223 15.823189 0.263159 5 6 0 20.608499 16.724450 -0.702179 6 1 0 20.267870 16.448521 -1.705700 7 1 0 21.695160 16.612045 -0.654023 8 6 0 20.296974 18.197186 -0.481166 9 1 0 20.780385 18.725415 -1.310749 10 8 0 18.864438 18.477123 -0.598732 11 6 0 18.363599 19.100999 0.544227 12 1 0 17.968746 20.096526 0.323054 13 7 0 17.172548 18.281735 0.964696 14 6 0 17.339933 16.956517 1.171815 15 1 0 18.320710 16.491099 1.130508 16 7 0 16.186000 16.306403 1.247819 17 6 0 15.199847 17.264056 1.043617 18 6 0 13.797992 17.141550 0.831156 19 8 0 13.101203 16.120123 0.766142 20 7 0 13.214743 18.412813 0.629432 21 1 0 12.206064 18.395557 0.520939 22 6 0 13.907388 19.604264 0.529904 23 7 0 13.172919 20.739860 0.366252 24 1 0 13.717169 21.566234 0.153689 25 1 0 12.257762 20.696094 -0.059725 26 7 0 15.216402 19.687399 0.622448 27 6 0 15.820379 18.507528 0.864606 28 6 0 20.759353 18.873185 0.838306 29 1 0 21.477178 18.238864 1.369025 30 6 0 19.458185 19.078917 1.626006 31 1 0 19.289015 18.252124 2.324353 32 1 0 19.499995 20.008747 2.195732 33 8 0 21.305902 20.144873 0.591656 34 78 0 16.359488 14.262442 1.306206 35 7 0 17.747115 14.455516 2.845188 36 7 0 14.921598 14.100284 -0.208369 37 7 0 17.078953 12.306323 1.103632 38 1 0 16.799811 11.840520 0.240300 39 1 0 18.115473 12.517768 1.032637 40 1 0 16.905008 11.659479 1.874143 41 1 0 14.536709 13.162135 -0.319782 42 1 0 14.142846 14.736814 0.047112 43 1 0 15.308409 14.388734 -1.109329 44 1 0 17.789134 15.399444 3.230543 45 1 0 17.574414 13.821448 3.626291 46 1 0 18.666300 14.202491 2.365653 47 15 0 22.744251 20.110455 -0.336201 48 8 0 22.371736 20.435065 -1.756116 49 8 0 23.440515 18.837767 0.051736 50 8 0 23.427254 21.423225 0.391768 51 6 0 23.916263 22.476002 -0.426829 52 1 0 23.974533 23.375020 0.198064 53 1 0 24.923229 22.248736 -0.804653 54 1 0 23.256916 22.655655 -1.281557 55 8 0 18.827237 13.991314 -1.162540 56 6 0 19.132891 13.866423 -2.558515 57 1 0 20.162715 13.529984 -2.699029 58 1 0 18.442220 13.132130 -2.988816 59 1 0 18.990092 14.826982 -3.067687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1263242 0.0611402 0.0450602 Leave Link 202 at Mon Dec 8 19:46:01 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4711.1567982148 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:46:01 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15280 LenP2D= 50747. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.47D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:46:01 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:46:01 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000088 -0.000040 -0.014241 Rot= 1.000000 -0.000195 0.000023 -0.000029 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31117503719 Leave Link 401 at Mon Dec 8 19:46:03 2025, MaxMem= 4026531840 cpu: 36.0 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47355956699 DIIS: error= 7.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47355956699 IErMin= 1 ErrMin= 7.82D-04 ErrMax= 7.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.944 Goal= None Shift= 0.000 RMSDP=5.71D-05 MaxDP=5.43D-03 OVMax= 5.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.71D-05 CP: 1.00D+00 E= -2465.47430915918 Delta-E= -0.000749592185 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47430915918 IErMin= 2 ErrMin= 8.31D-05 ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 3.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-01 0.109D+01 Coeff: -0.859D-01 0.109D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.54D-06 MaxDP=7.86D-04 DE=-7.50D-04 OVMax= 7.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.15D-06 CP: 1.00D+00 1.11D+00 E= -2465.47431454357 Delta-E= -0.000005384391 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47431454357 IErMin= 3 ErrMin= 8.25D-05 ErrMax= 8.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 4.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.663D+00 0.394D+00 Coeff: -0.564D-01 0.663D+00 0.394D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=3.23D-04 DE=-5.38D-06 OVMax= 4.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.12D+00 5.72D-01 E= -2465.47431800429 Delta-E= -0.000003460720 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47431800429 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 4.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.116D+00 0.181D+00 0.715D+00 Coeff: -0.107D-01 0.116D+00 0.181D+00 0.715D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=6.36D-05 DE=-3.46D-06 OVMax= 8.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 1.00D+00 1.12D+00 6.24D-01 8.63D-01 E= -2465.47431812073 Delta-E= -0.000000116438 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47431812073 IErMin= 5 ErrMin= 5.39D-06 ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.238D-01 0.793D-01 0.412D+00 0.488D+00 Coeff: -0.257D-02 0.238D-01 0.793D-01 0.412D+00 0.488D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=2.28D-05 DE=-1.16D-07 OVMax= 4.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.12D+00 6.31D-01 8.98D-01 5.72D-01 E= -2465.47431814515 Delta-E= -0.000000024425 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47431814515 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-04-0.390D-02 0.205D-01 0.138D+00 0.297D+00 0.548D+00 Coeff: 0.928D-04-0.390D-02 0.205D-01 0.138D+00 0.297D+00 0.548D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.16D-05 DE=-2.44D-08 OVMax= 1.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 1.00D+00 1.12D+00 6.35D-01 9.02D-01 6.41D-01 CP: 5.67D-01 E= -2465.47431814846 Delta-E= -0.000000003304 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47431814846 IErMin= 7 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.447D-02 0.608D-02 0.504D-01 0.141D+00 0.336D+00 Coeff-Com: 0.471D+00 Coeff: 0.266D-03-0.447D-02 0.608D-02 0.504D-01 0.141D+00 0.336D+00 Coeff: 0.471D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=4.43D-06 DE=-3.30D-09 OVMax= 8.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.12D+00 6.35D-01 9.04D-01 6.40D-01 CP: 6.39D-01 5.79D-01 E= -2465.47431814887 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47431814887 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 5.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.226D-02 0.157D-02 0.158D-01 0.529D-01 0.141D+00 Coeff-Com: 0.277D+00 0.514D+00 Coeff: 0.147D-03-0.226D-02 0.157D-02 0.158D-01 0.529D-01 0.141D+00 Coeff: 0.277D+00 0.514D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.08D-06 DE=-4.13D-10 OVMax= 2.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.12D+00 6.35D-01 9.04D-01 6.45D-01 CP: 6.39D-01 6.53D-01 7.11D-01 E= -2465.47431814902 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47431814902 IErMin= 9 ErrMin= 7.06D-08 ErrMax= 7.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 4.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04-0.638D-03 0.106D-04 0.152D-02 0.919D-02 0.313D-01 Coeff-Com: 0.915D-01 0.306D+00 0.561D+00 Coeff: 0.451D-04-0.638D-03 0.106D-04 0.152D-02 0.919D-02 0.313D-01 Coeff: 0.915D-01 0.306D+00 0.561D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=3.13D-07 DE=-1.48D-10 OVMax= 6.63D-07 SCF Done: E(RB3LYP) = -2465.47431815 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0386 KE= 2.373837268502D+03 PE=-1.519099729588D+04 EE= 5.640528911013D+03 Leave Link 502 at Mon Dec 8 19:46:28 2025, MaxMem= 4026531840 cpu: 605.6 elap: 25.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:46:28 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= 19306 NPrTT= 120500 LenC2= 15280 LenP2D= 50747. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:46:29 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:46:29 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:46:38 2025, MaxMem= 4026531840 cpu: 221.5 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26424637D+01-3.90210884D+00 1.86059072D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000701203 -0.000167973 -0.000234780 2 8 0.000141899 0.000018102 0.000104793 3 8 0.000125177 0.000001024 0.000421805 4 8 -0.000227931 0.000333664 -0.000039926 5 6 0.000176357 -0.000097259 0.000105035 6 1 -0.000053183 -0.000060592 -0.000103423 7 1 0.000004610 0.000009184 -0.000026270 8 6 0.000053279 0.000060746 0.000037104 9 1 0.000023086 0.000022271 0.000022341 10 8 0.000100856 0.000047651 -0.000014684 11 6 -0.000243857 -0.000019269 0.000297491 12 1 0.000002960 0.000011721 0.000000639 13 7 0.000172902 -0.000306127 -0.000450098 14 6 -0.000164321 -0.000080995 -0.000237684 15 1 0.000005431 -0.000015355 0.000006497 16 7 -0.000280226 -0.000139276 0.000144645 17 6 0.000272122 0.000126089 -0.000022073 18 6 -0.000151008 -0.000070120 0.000028350 19 8 0.000077419 0.000064789 0.000005807 20 7 0.000003946 -0.000035967 -0.000040571 21 1 0.000004762 0.000017625 0.000028954 22 6 0.000111273 -0.000003511 0.000092147 23 7 0.000004000 0.000022502 -0.000146688 24 1 -0.000011284 0.000011250 0.000050991 25 1 -0.000017069 0.000002678 0.000045795 26 7 -0.000068688 0.000018936 -0.000023750 27 6 -0.000050530 0.000165428 0.000165601 28 6 0.000170024 0.000063446 0.000188316 29 1 0.000003641 -0.000024656 -0.000005360 30 6 -0.000070865 -0.000095619 -0.000112571 31 1 -0.000016257 0.000037708 0.000023351 32 1 0.000014238 0.000020179 -0.000034706 33 8 0.000041385 -0.000056564 -0.000046877 34 78 -0.000017933 0.000009391 -0.000086391 35 7 0.000080967 0.000014246 -0.000209506 36 7 0.000085710 0.000161894 0.000115142 37 7 -0.000249050 -0.000070340 0.000034039 38 1 0.000016703 -0.000011698 -0.000020324 39 1 0.000270851 0.000022350 0.000005097 40 1 0.000018789 0.000015266 -0.000016177 41 1 -0.000084001 -0.000020182 -0.000016414 42 1 0.000004712 -0.000115005 -0.000025640 43 1 0.000006441 -0.000019969 -0.000014601 44 1 0.000084251 -0.000003695 0.000016436 45 1 -0.000070634 -0.000010104 -0.000006283 46 1 0.000285663 0.000079182 0.000005205 47 15 0.000025657 0.000054829 0.000017006 48 8 -0.000039702 0.000003184 0.000009900 49 8 -0.000014533 -0.000026690 0.000019696 50 8 -0.000050261 -0.000049669 -0.000041315 51 6 0.000010572 0.000004584 0.000013424 52 1 0.000006896 0.000002628 -0.000001748 53 1 0.000002149 0.000004581 -0.000002026 54 1 0.000003623 -0.000003904 0.000001067 55 8 0.000446503 -0.000074595 0.000132320 56 6 -0.000154915 -0.000069449 -0.000291325 57 1 -0.000013216 0.000023161 0.000166983 58 1 -0.000081845 0.000027174 0.000045315 59 1 -0.000026347 0.000171121 -0.000080079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701203 RMS 0.000127745 Leave Link 716 at Mon Dec 8 19:46:38 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 0.001873620 RMS 0.000256976 Search for a local minimum. Step number 57 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25698D-03 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 55 56 57 DE= 1.96D-06 DEPred=-3.20D-06 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.12D-01 DXMaxT set to 6.04D-01 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00097 0.00126 0.00220 0.00243 0.00322 Eigenvalues --- 0.00587 0.00638 0.00677 0.00968 0.01051 Eigenvalues --- 0.01241 0.01291 0.01324 0.01573 0.01668 Eigenvalues --- 0.01782 0.01882 0.01996 0.02142 0.02200 Eigenvalues --- 0.02297 0.02399 0.02481 0.02743 0.02937 Eigenvalues --- 0.03008 0.03102 0.03208 0.03365 0.03431 Eigenvalues --- 0.03522 0.03680 0.03854 0.03911 0.04231 Eigenvalues --- 0.04412 0.04438 0.04797 0.05186 0.05402 Eigenvalues --- 0.05597 0.05738 0.05971 0.06056 0.06480 Eigenvalues --- 0.06789 0.06967 0.07206 0.07598 0.08020 Eigenvalues --- 0.08513 0.09121 0.09790 0.09935 0.10216 Eigenvalues --- 0.10314 0.10697 0.11693 0.11913 0.12285 Eigenvalues --- 0.12749 0.13339 0.13640 0.14061 0.14372 Eigenvalues --- 0.14954 0.15196 0.15352 0.15413 0.15639 Eigenvalues --- 0.15827 0.15853 0.15874 0.15952 0.15978 Eigenvalues --- 0.15985 0.15989 0.16016 0.16033 0.16060 Eigenvalues --- 0.16150 0.16184 0.16467 0.16611 0.16799 Eigenvalues --- 0.17159 0.17559 0.17720 0.19245 0.19502 Eigenvalues --- 0.19692 0.20415 0.20853 0.21117 0.21541 Eigenvalues --- 0.22297 0.23543 0.23700 0.24207 0.24413 Eigenvalues --- 0.24816 0.24886 0.24992 0.25162 0.25348 Eigenvalues --- 0.25460 0.26053 0.27292 0.27608 0.27767 Eigenvalues --- 0.28751 0.29109 0.30040 0.32162 0.32755 Eigenvalues --- 0.33390 0.33683 0.33975 0.34182 0.34212 Eigenvalues --- 0.34260 0.34359 0.34386 0.34430 0.34456 Eigenvalues --- 0.34519 0.34602 0.34676 0.34744 0.35038 Eigenvalues --- 0.35616 0.36053 0.36341 0.36976 0.37685 Eigenvalues --- 0.39418 0.40633 0.41282 0.42184 0.42906 Eigenvalues --- 0.43142 0.43292 0.43437 0.43528 0.43617 Eigenvalues --- 0.43699 0.43857 0.43946 0.44298 0.44503 Eigenvalues --- 0.45001 0.46650 0.47523 0.47650 0.49776 Eigenvalues --- 0.51048 0.51397 0.53063 0.54413 0.56872 Eigenvalues --- 0.60934 0.62833 0.65321 0.66287 0.66522 Eigenvalues --- 0.69482 0.73330 0.92426 1.66139 2.92924 Eigenvalues --- 20.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.30073157D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.96D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6813949556D-02 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.77D-06 Info= 0 Equed=N FErr= 1.18D-11 BErr= 8.86D-17 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47383145 -2465.47391644 -2465.47402460 -2465.47416643 -2465.47419369 Energies = -2465.47420337 -2465.47428036 -2465.47429053 -2465.47432011 -2465.47431815 Point number 1 has energy -0.2465473831D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47391644 -2465.47402460 -2465.47416643 -2465.47419369 -2465.47420337 Energies = -2465.47428036 -2465.47429053 -2465.47432011 -2465.47431815 Point number 1 has energy -0.2465473916D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47402460 -2465.47416643 -2465.47419369 -2465.47420337 -2465.47428036 Energies = -2465.47429053 -2465.47432011 -2465.47431815 Point number 1 has energy -0.2465474025D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47416643 -2465.47419369 -2465.47420337 -2465.47428036 -2465.47429053 Energies = -2465.47432011 -2465.47431815 Point number 1 has energy -0.2465474166D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47419369 -2465.47420337 -2465.47428036 -2465.47429053 -2465.47432011 Energies = -2465.47431815 Point number 1 has energy -0.2465474194D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47420337 -2465.47428036 -2465.47429053 -2465.47432011 -2465.47431815 Point number 1 has energy -0.2465474203D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.47428036 -2465.47429053 -2465.47432011 -2465.47431815 Point number 1 has energy -0.2465474280D+04 and has been removed EnCoef did 3 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.44068 0.54316 0.01616 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01749527 RMS(Int)= 0.00018698 Iteration 2 RMS(Cart)= 0.00025454 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000189 ITry= 1 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 6.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80245 0.00008 -0.00008 0.00007 -0.00000 2.80244 R2 2.91162 0.00030 0.00012 -0.00073 -0.00061 2.91101 R3 3.13824 0.00000 0.00049 -0.00174 -0.00124 3.13700 R4 3.15570 -0.00013 -0.00025 0.00183 0.00158 3.15728 R5 2.75966 0.00020 0.00006 -0.00020 -0.00014 2.75952 R6 2.06942 0.00013 0.00001 -0.00010 -0.00010 2.06932 R7 2.06645 0.00000 -0.00002 -0.00005 -0.00007 2.06638 R8 2.87515 -0.00021 0.00001 -0.00003 -0.00001 2.87513 R9 2.07089 0.00000 -0.00002 -0.00001 -0.00004 2.07085 R10 2.76724 -0.00018 0.00012 -0.00001 0.00012 2.76735 R11 2.93473 -0.00001 -0.00012 0.00060 0.00047 2.93519 R12 2.63643 -0.00032 -0.00005 -0.00009 -0.00013 2.63630 R13 2.06655 0.00001 -0.00001 0.00007 0.00005 2.06661 R14 2.84502 -0.00034 0.00007 0.00033 0.00040 2.84542 R15 2.90849 -0.00001 0.00007 0.00006 0.00014 2.90863 R16 2.55436 -0.00028 -0.00004 0.00028 0.00024 2.55460 R17 2.59750 0.00003 -0.00001 -0.00022 -0.00023 2.59727 R18 2.05298 0.00001 0.00003 -0.00008 -0.00005 2.05293 R19 2.50699 -0.00053 0.00002 -0.00014 -0.00012 2.50688 R20 2.62617 0.00015 -0.00003 0.00028 0.00025 2.62642 R21 3.87799 -0.00001 0.00012 -0.00017 -0.00005 3.87793 R22 2.68936 0.00003 -0.00004 -0.00012 -0.00015 2.68920 R23 2.64786 0.00026 -0.00001 0.00016 0.00015 2.64801 R24 2.33979 -0.00010 -0.00004 0.00028 0.00024 2.34003 R25 2.67046 0.00002 0.00003 -0.00018 -0.00015 2.67031 R26 1.91740 -0.00001 -0.00001 0.00002 0.00001 1.91741 R27 2.61112 0.00007 0.00005 -0.00015 -0.00010 2.61102 R28 2.57433 0.00005 0.00002 -0.00033 -0.00031 2.57403 R29 2.48482 -0.00005 -0.00002 0.00012 0.00011 2.48493 R30 1.91253 -0.00001 0.00000 0.00001 0.00001 1.91254 R31 1.90936 -0.00000 0.00000 0.00002 0.00002 1.90938 R32 2.54624 -0.00001 0.00002 -0.00005 -0.00004 2.54621 R33 2.06949 0.00001 -0.00002 0.00008 0.00006 2.06955 R34 2.90049 -0.00000 0.00004 0.00072 0.00076 2.90124 R35 2.65689 -0.00006 0.00013 -0.00054 -0.00041 2.65649 R36 2.07000 -0.00001 -0.00001 0.00001 -0.00001 2.06999 R37 2.06224 -0.00000 -0.00001 -0.00001 -0.00001 2.06223 R38 3.23521 -0.00006 0.00011 0.00056 0.00067 3.23589 R39 3.93283 0.00012 -0.00004 0.00027 0.00023 3.93306 R40 3.95841 -0.00005 0.00030 -0.00063 -0.00033 3.95808 R41 3.95719 0.00005 0.00003 -0.00011 -0.00008 3.95711 R42 1.92832 0.00001 -0.00004 -0.00001 -0.00005 1.92827 R43 1.92899 0.00001 0.00002 -0.00006 -0.00005 1.92895 R44 2.01668 0.00022 0.00013 -0.00012 0.00001 2.01669 R45 1.92778 0.00005 -0.00001 -0.00004 -0.00005 1.92772 R46 1.96104 -0.00008 -0.00003 -0.00000 -0.00003 1.96100 R47 1.93137 0.00001 -0.00003 0.00005 0.00002 1.93138 R48 1.92737 0.00002 -0.00004 0.00007 0.00003 1.92740 R49 2.00358 0.00027 0.00007 -0.00058 -0.00051 2.00306 R50 1.92933 -0.00002 0.00000 -0.00005 -0.00005 1.92928 R51 2.84107 0.00000 -0.00006 -0.00012 -0.00018 2.84089 R52 2.83775 0.00002 -0.00006 0.00004 -0.00001 2.83773 R53 3.11650 -0.00006 0.00012 -0.00078 -0.00066 3.11584 R54 2.68419 0.00001 -0.00003 0.00012 0.00009 2.68428 R55 2.07192 0.00000 0.00005 -0.00002 0.00002 2.07194 R56 2.07731 0.00000 0.00000 -0.00007 -0.00007 2.07724 R57 2.06800 -0.00000 -0.00003 -0.00005 -0.00008 2.06791 R58 2.71080 0.00008 0.00002 -0.00050 -0.00049 2.71031 R59 2.06445 -0.00004 0.00012 0.00009 0.00021 2.06467 R60 2.07127 0.00001 -0.00020 0.00007 -0.00013 2.07114 R61 2.07209 0.00019 0.00012 0.00028 0.00040 2.07249 A1 2.13915 -0.00014 0.00019 0.00084 0.00102 2.14018 A2 1.96671 -0.00011 -0.00017 -0.00011 -0.00028 1.96642 A3 1.93377 0.00030 -0.00024 -0.00031 -0.00056 1.93321 A4 1.81531 -0.00022 -0.00001 0.00022 0.00022 1.81553 A5 1.78375 0.00035 -0.00060 -0.00136 -0.00196 1.78179 A6 1.78570 -0.00017 0.00098 0.00065 0.00163 1.78733 A7 2.02909 0.00126 -0.00021 0.00285 0.00264 2.03174 A8 1.89389 0.00058 0.00003 0.00064 0.00066 1.89455 A9 1.90877 0.00056 0.00013 0.00015 0.00028 1.90904 A10 1.99761 -0.00187 0.00013 -0.00149 -0.00135 1.99626 A11 1.90028 -0.00017 -0.00001 -0.00012 -0.00013 1.90015 A12 1.88949 0.00041 -0.00027 0.00085 0.00058 1.89007 A13 1.87190 0.00053 -0.00002 0.00001 -0.00001 1.87189 A14 1.84034 0.00056 -0.00021 0.00045 0.00024 1.84058 A15 1.95378 -0.00060 0.00004 -0.00028 -0.00024 1.95354 A16 2.07580 -0.00033 0.00019 -0.00129 -0.00109 2.07470 A17 1.85315 0.00001 -0.00007 0.00058 0.00052 1.85366 A18 1.87761 -0.00008 0.00011 -0.00047 -0.00036 1.87725 A19 1.85070 0.00048 -0.00008 0.00116 0.00107 1.85177 A20 1.95077 -0.00031 0.00013 0.00041 0.00053 1.95131 A21 1.95090 0.00025 -0.00027 0.00044 0.00017 1.95107 A22 1.84363 -0.00064 0.00044 -0.00063 -0.00019 1.84344 A23 1.89030 0.00013 -0.00012 0.00054 0.00041 1.89071 A24 1.84027 0.00054 -0.00008 -0.00041 -0.00050 1.83977 A25 1.99544 -0.00018 0.00002 0.00011 0.00013 1.99557 A26 1.93749 -0.00013 0.00006 -0.00014 -0.00008 1.93741 A27 2.06955 -0.00127 0.00047 -0.00037 0.00010 2.06966 A28 2.30301 0.00123 -0.00039 0.00103 0.00064 2.30365 A29 1.86923 0.00005 -0.00005 0.00009 0.00004 1.86927 A30 2.12466 -0.00014 -0.00004 0.00003 -0.00001 2.12466 A31 1.96222 0.00028 0.00015 -0.00016 -0.00001 1.96222 A32 2.18645 -0.00013 -0.00025 0.00036 0.00012 2.18657 A33 1.84535 -0.00009 -0.00019 0.00021 0.00002 1.84537 A34 2.00004 -0.00076 -0.00048 0.00118 0.00070 2.00075 A35 2.41965 0.00086 0.00020 -0.00026 -0.00006 2.41959 A36 2.29376 0.00005 -0.00000 0.00019 0.00019 2.29395 A37 1.89236 -0.00000 0.00015 -0.00024 -0.00009 1.89227 A38 2.08697 -0.00006 0.00006 -0.00025 -0.00019 2.08678 A39 2.25647 -0.00002 -0.00006 0.00014 0.00008 2.25655 A40 1.92882 -0.00003 -0.00004 0.00025 0.00021 1.92904 A41 2.09712 0.00004 0.00010 -0.00038 -0.00028 2.09685 A42 1.99354 -0.00001 -0.00005 -0.00009 -0.00014 1.99340 A43 2.18841 0.00005 0.00005 -0.00006 -0.00001 2.18840 A44 2.10052 -0.00004 0.00000 0.00018 0.00018 2.10070 A45 2.04562 -0.00004 0.00002 0.00010 0.00012 2.04575 A46 2.15134 0.00004 -0.00000 -0.00011 -0.00012 2.15122 A47 2.08573 -0.00001 -0.00001 0.00002 0.00001 2.08574 A48 1.99978 0.00003 -0.00004 0.00032 0.00028 2.00006 A49 2.09771 0.00002 -0.00008 0.00049 0.00041 2.09812 A50 2.01961 0.00000 -0.00001 0.00014 0.00013 2.01974 A51 1.98616 -0.00006 -0.00004 0.00013 0.00009 1.98625 A52 1.85519 -0.00023 -0.00006 0.00013 0.00007 1.85526 A53 2.21165 0.00018 0.00001 -0.00006 -0.00005 2.21161 A54 2.21623 0.00006 0.00005 -0.00008 -0.00002 2.21620 A55 1.93347 0.00016 0.00007 -0.00109 -0.00102 1.93245 A56 1.81520 -0.00048 -0.00008 0.00088 0.00079 1.81599 A57 1.93950 0.00005 -0.00016 0.00080 0.00065 1.94014 A58 1.96557 -0.00011 0.00017 -0.00122 -0.00104 1.96453 A59 1.93276 -0.00009 0.00004 -0.00023 -0.00020 1.93256 A60 1.87375 0.00047 -0.00005 0.00099 0.00095 1.87470 A61 1.81740 0.00017 0.00015 0.00146 0.00159 1.81899 A62 1.92740 -0.00006 0.00002 -0.00032 -0.00029 1.92710 A63 1.96271 -0.00004 -0.00005 -0.00027 -0.00031 1.96241 A64 1.93578 -0.00026 -0.00003 0.00047 0.00044 1.93622 A65 1.92800 0.00016 0.00002 -0.00090 -0.00087 1.92712 A66 1.89252 0.00003 -0.00010 -0.00038 -0.00048 1.89203 A67 1.98613 -0.00008 0.00011 0.00001 0.00012 1.98625 A68 1.55580 -0.00007 -0.00039 0.00131 0.00092 1.55672 A69 1.56930 0.00005 0.00056 -0.00091 -0.00035 1.56895 A70 1.49985 -0.00011 0.00017 -0.00066 -0.00048 1.49937 A71 1.66452 0.00008 -0.00027 -0.00006 -0.00033 1.66419 A72 1.97418 0.00007 0.00008 0.00063 0.00071 1.97489 A73 1.97732 -0.00014 -0.00048 0.00098 0.00049 1.97781 A74 1.79262 0.00023 0.00031 -0.00109 -0.00078 1.79184 A75 1.86773 -0.00001 0.00006 0.00006 0.00012 1.86785 A76 1.93216 -0.00014 0.00041 -0.00096 -0.00055 1.93161 A77 1.92015 -0.00002 -0.00038 0.00031 -0.00006 1.92009 A78 1.99232 0.00005 -0.00025 0.00015 -0.00010 1.99222 A79 1.86464 0.00005 0.00010 0.00033 0.00044 1.86508 A80 1.93451 0.00000 0.00027 -0.00071 -0.00044 1.93407 A81 1.88372 -0.00009 -0.00007 0.00010 0.00004 1.88376 A82 1.88186 -0.00001 0.00004 0.00000 0.00004 1.88190 A83 1.90490 -0.00000 -0.00011 0.00014 0.00003 1.90494 A84 1.99816 0.00005 -0.00029 -0.00032 -0.00061 1.99755 A85 1.72751 0.00003 0.00034 -0.00041 -0.00007 1.72744 A86 2.04912 -0.00004 0.00005 0.00071 0.00077 2.04988 A87 1.87755 -0.00002 -0.00029 -0.00062 -0.00092 1.87663 A88 1.87847 -0.00001 0.00014 -0.00014 -0.00000 1.87847 A89 1.92138 -0.00001 0.00003 0.00072 0.00075 1.92213 A90 1.87481 -0.00005 -0.00031 -0.00030 -0.00061 1.87420 A91 1.84063 -0.00004 -0.00036 -0.00010 -0.00045 1.84018 A92 1.66364 0.00002 0.00046 0.00093 0.00139 1.66503 A93 2.14345 0.00002 0.00023 0.00025 0.00048 2.14393 A94 1.92585 0.00002 0.00022 0.00017 0.00040 1.92624 A95 1.94827 0.00002 -0.00025 -0.00076 -0.00101 1.94726 A96 2.06937 0.00004 0.00057 0.00067 0.00124 2.07061 A97 1.87294 0.00001 0.00009 0.00012 0.00021 1.87315 A98 1.93929 0.00001 -0.00008 -0.00042 -0.00050 1.93879 A99 1.94376 -0.00000 0.00012 0.00001 0.00013 1.94389 A100 1.89308 -0.00001 -0.00007 0.00017 0.00010 1.89318 A101 1.92044 0.00000 0.00007 0.00007 0.00014 1.92058 A102 1.89379 -0.00000 -0.00012 0.00004 -0.00008 1.89372 A103 2.07450 0.00059 -0.00021 -0.00068 -0.00089 2.07361 A104 1.93140 -0.00023 -0.00060 -0.00030 -0.00090 1.93050 A105 1.88189 -0.00006 -0.00190 -0.00057 -0.00247 1.87943 A106 1.92610 0.00004 0.00196 0.00134 0.00331 1.92940 A107 1.91473 0.00014 0.00101 0.00022 0.00123 1.91596 A108 1.91009 0.00008 -0.00046 -0.00038 -0.00084 1.90925 A109 1.89918 0.00003 -0.00002 -0.00031 -0.00033 1.89885 A110 3.23381 0.00013 0.00029 -0.00096 -0.00068 3.23314 A111 3.16437 -0.00004 -0.00010 -0.00071 -0.00081 3.16356 A112 2.86059 0.00003 -0.00001 0.00094 0.00093 2.86151 A113 3.12217 0.00017 -0.00026 0.00094 0.00068 3.12285 D1 0.65047 0.00004 -0.00193 -0.01081 -0.01274 0.63773 D2 3.00447 -0.00042 -0.00182 -0.00960 -0.01142 2.99305 D3 -1.42682 -0.00016 -0.00214 -0.01078 -0.01292 -1.43974 D4 -0.30008 0.00003 -0.00825 -0.01690 -0.02515 -0.32522 D5 -2.60669 -0.00023 -0.00790 -0.01678 -0.02468 -2.63137 D6 1.80026 -0.00005 -0.00801 -0.01681 -0.02482 1.77544 D7 0.85593 0.00011 0.00112 -0.00673 -0.00561 0.85032 D8 -1.21477 -0.00035 0.00104 -0.00705 -0.00600 -1.22078 D9 2.96804 -0.00018 0.00088 -0.00616 -0.00528 2.96275 D10 -3.08316 0.00004 -0.00066 0.00445 0.00379 -3.07937 D11 -1.07569 0.00007 -0.00085 0.00526 0.00442 -1.07127 D12 1.09316 -0.00010 -0.00076 0.00554 0.00478 1.09795 D13 -0.96863 -0.00016 -0.00074 0.00491 0.00417 -0.96446 D14 1.03884 -0.00013 -0.00092 0.00572 0.00480 1.04364 D15 -3.07549 -0.00029 -0.00083 0.00600 0.00516 -3.07033 D16 1.07929 0.00014 -0.00090 0.00521 0.00431 1.08360 D17 3.08676 0.00018 -0.00108 0.00602 0.00494 3.09170 D18 -1.02757 0.00001 -0.00100 0.00631 0.00531 -1.02227 D19 2.17134 -0.00071 -0.00083 0.00564 0.00481 2.17615 D20 -2.11222 -0.00034 -0.00109 0.00636 0.00527 -2.10695 D21 -0.11831 -0.00021 -0.00104 0.00661 0.00557 -0.11273 D22 0.23303 0.00043 0.00066 -0.01094 -0.01028 0.22275 D23 -1.88297 0.00077 0.00047 -0.00945 -0.00897 -1.89194 D24 2.38937 0.00047 0.00065 -0.01145 -0.01080 2.37856 D25 -1.85483 -0.00002 0.00072 -0.01028 -0.00956 -1.86438 D26 2.31236 0.00031 0.00053 -0.00878 -0.00825 2.30411 D27 0.30151 0.00001 0.00071 -0.01079 -0.01008 0.29143 D28 2.45131 -0.00022 0.00079 -0.01128 -0.01049 2.44083 D29 0.33531 0.00012 0.00060 -0.00978 -0.00918 0.32613 D30 -1.67554 -0.00019 0.00078 -0.01179 -0.01101 -1.68655 D31 2.06081 0.00019 0.00077 0.00017 0.00094 2.06175 D32 -2.22968 0.00059 0.00079 -0.00046 0.00033 -2.22936 D33 -0.15285 0.00015 0.00103 -0.00069 0.00034 -0.15251 D34 0.95825 -0.00049 0.00246 -0.00561 -0.00315 0.95511 D35 -1.83468 -0.00047 0.00231 -0.00865 -0.00635 -1.84103 D36 3.02625 -0.00025 0.00232 -0.00559 -0.00327 3.02298 D37 0.23332 -0.00023 0.00216 -0.00864 -0.00647 0.22685 D38 -1.08699 -0.00020 0.00233 -0.00581 -0.00349 -1.09048 D39 2.40326 -0.00019 0.00217 -0.00886 -0.00669 2.39657 D40 0.36085 0.00001 -0.00058 -0.00556 -0.00613 0.35472 D41 -1.71808 0.00024 -0.00063 -0.00677 -0.00741 -1.72549 D42 2.44854 0.00028 -0.00048 -0.00588 -0.00636 2.44218 D43 -1.82680 -0.00029 -0.00014 -0.00664 -0.00678 -1.83357 D44 2.37745 -0.00005 -0.00020 -0.00785 -0.00805 2.36941 D45 0.26089 -0.00002 -0.00005 -0.00696 -0.00700 0.25389 D46 2.37736 -0.00077 -0.00009 -0.00607 -0.00616 2.37120 D47 0.29843 -0.00053 -0.00015 -0.00729 -0.00743 0.29099 D48 -1.81814 -0.00049 0.00000 -0.00639 -0.00639 -1.82453 D49 0.09805 -0.00021 -0.00079 -0.00037 -0.00116 0.09689 D50 -2.90066 -0.00026 0.00017 -0.00211 -0.00194 -2.90260 D51 2.97059 0.00008 -0.00077 0.00219 0.00142 2.97200 D52 -0.02812 0.00003 0.00020 0.00044 0.00064 -0.02748 D53 2.83900 -0.00019 -0.00007 0.00277 0.00269 2.84170 D54 -0.28683 -0.00022 -0.00043 0.00334 0.00292 -0.28392 D55 0.01670 0.00006 -0.00031 0.00007 -0.00023 0.01647 D56 -3.10914 0.00003 -0.00066 0.00065 -0.00001 -3.10914 D57 0.02705 -0.00012 -0.00000 -0.00077 -0.00077 0.02628 D58 3.00383 0.00008 -0.00202 0.00422 0.00219 3.00602 D59 -2.96565 -0.00017 0.00098 -0.00255 -0.00157 -2.96722 D60 0.01113 0.00002 -0.00104 0.00244 0.00140 0.01253 D61 2.96913 0.00005 0.00142 -0.00155 -0.00013 2.96900 D62 -0.01543 0.00016 -0.00019 0.00078 0.00059 -0.01484 D63 0.05525 0.00008 0.00434 -0.00869 -0.00435 0.05090 D64 -2.92932 0.00019 0.00273 -0.00636 -0.00362 -2.93294 D65 0.88353 -0.00024 -0.00096 -0.00115 -0.00211 0.88142 D66 -2.28299 -0.00006 -0.00118 -0.00003 -0.00122 -2.28421 D67 -2.49937 -0.00020 -0.00402 0.00632 0.00230 -2.49708 D68 0.61729 -0.00002 -0.00424 0.00743 0.00319 0.62048 D69 -1.91526 -0.00008 0.00034 -0.00223 -0.00189 -1.91715 D70 0.00408 -0.00007 0.00009 -0.00294 -0.00285 0.00123 D71 2.01553 -0.00010 0.00042 -0.00189 -0.00147 2.01406 D72 0.84228 -0.00014 -0.00332 0.00657 0.00325 0.84553 D73 2.76162 -0.00014 -0.00357 0.00586 0.00229 2.76391 D74 -1.51011 -0.00017 -0.00323 0.00691 0.00367 -1.50644 D75 -0.01008 0.00009 -0.00088 0.00189 0.00101 -0.00906 D76 -3.10880 0.00012 -0.00106 0.00153 0.00047 -3.10833 D77 2.96009 -0.00003 0.00088 -0.00065 0.00023 2.96032 D78 -0.13863 0.00000 0.00070 -0.00101 -0.00031 -0.13894 D79 -0.00090 -0.00014 0.00031 -0.00053 -0.00022 -0.00113 D80 3.12488 -0.00010 0.00066 -0.00111 -0.00045 3.12443 D81 -3.00726 -0.00005 -0.00107 0.00143 0.00036 -3.00690 D82 0.11852 -0.00001 -0.00071 0.00085 0.00014 0.11866 D83 -3.08791 0.00001 -0.00031 0.00129 0.00098 -3.08693 D84 0.09411 0.00002 -0.00045 0.00064 0.00020 0.09431 D85 0.09206 0.00004 -0.00047 0.00096 0.00049 0.09255 D86 -3.00911 0.00004 -0.00061 0.00031 -0.00030 -3.00940 D87 -3.11548 -0.00002 -0.00002 -0.00023 -0.00026 -3.11573 D88 -0.00757 -0.00000 0.00009 0.00006 0.00015 -0.00742 D89 0.06884 -0.00001 -0.00016 -0.00092 -0.00108 0.06776 D90 -3.10644 0.00000 -0.00005 -0.00062 -0.00067 -3.10711 D91 -2.98274 -0.00004 0.00065 -0.00190 -0.00125 -2.98398 D92 -0.45383 0.00004 0.00044 -0.00030 0.00014 -0.45369 D93 0.19122 -0.00005 0.00055 -0.00218 -0.00163 0.18958 D94 2.72013 0.00003 0.00034 -0.00058 -0.00025 2.71988 D95 -0.03353 -0.00001 0.00002 -0.00034 -0.00032 -0.03386 D96 3.07364 -0.00000 0.00013 -0.00004 0.00009 3.07373 D97 3.10003 0.00007 0.00073 -0.00081 -0.00008 3.09995 D98 -0.02263 0.00002 0.00031 -0.00012 0.00018 -0.02244 D99 -0.41319 0.00003 -0.00008 0.00923 0.00915 -0.40404 D100 1.66002 -0.00007 0.00002 0.00992 0.00994 1.66996 D101 -2.52425 -0.00010 -0.00012 0.00915 0.00904 -2.51522 D102 -2.50761 0.00020 -0.00020 0.01063 0.01044 -2.49717 D103 -0.43439 0.00009 -0.00010 0.01133 0.01123 -0.42317 D104 1.66451 0.00007 -0.00024 0.01056 0.01033 1.67484 D105 1.64363 0.00006 -0.00031 0.01101 0.01070 1.65433 D106 -2.56634 -0.00004 -0.00022 0.01170 0.01148 -2.55486 D107 -0.46743 -0.00007 -0.00036 0.01094 0.01058 -0.45685 D108 -1.12954 -0.00012 -0.00003 0.00335 0.00332 -1.12622 D109 1.02720 0.00005 -0.00003 0.00235 0.00232 1.02953 D110 -3.10375 0.00016 0.00018 0.00135 0.00153 -3.10221 D111 1.73635 -0.00001 0.00130 0.00272 0.00402 1.74036 D112 -0.57677 0.00002 0.00146 0.00267 0.00413 -0.57264 D113 -2.56982 0.00001 0.00164 0.00318 0.00483 -2.56500 D114 0.20037 0.00001 -0.00031 0.00094 0.00062 0.20099 D115 2.32986 -0.00004 -0.00054 0.00226 0.00172 2.33158 D116 -1.88288 0.00001 -0.00104 0.00245 0.00141 -1.88147 D117 3.05919 0.00006 -0.00036 0.00198 0.00162 3.06081 D118 -1.09450 -0.00000 -0.00059 0.00331 0.00272 -1.09178 D119 0.97594 0.00005 -0.00108 0.00349 0.00241 0.97835 D120 -2.66961 -0.00002 0.00071 0.00002 0.00073 -2.66888 D121 -0.59602 -0.00002 0.00047 0.00080 0.00127 -0.59474 D122 1.47383 -0.00000 0.00062 0.00086 0.00147 1.47531 D123 -0.55082 -0.00002 0.00043 0.00175 0.00219 -0.54864 D124 1.52277 -0.00001 0.00019 0.00254 0.00273 1.52551 D125 -2.69056 0.00000 0.00034 0.00259 0.00293 -2.68763 D126 1.52682 0.00001 -0.00010 0.00173 0.00164 1.52845 D127 -2.68277 0.00002 -0.00033 0.00251 0.00218 -2.68059 D128 -0.61292 0.00004 -0.00019 0.00257 0.00238 -0.61054 D129 -2.88064 0.00004 0.00095 -0.00048 0.00047 -2.88018 D130 -0.79986 -0.00001 0.00079 -0.00003 0.00076 -0.79910 D131 1.27363 0.00001 0.00087 -0.00006 0.00082 1.27445 D132 0.54196 0.00001 0.00097 -0.00142 -0.00046 0.54150 D133 2.62274 -0.00004 0.00081 -0.00097 -0.00017 2.62257 D134 -1.58696 -0.00002 0.00089 -0.00100 -0.00011 -1.58707 D135 -2.89442 0.00021 0.00142 -0.00112 0.00030 -2.89412 D136 -0.90348 0.00022 0.00116 -0.00220 -0.00104 -0.90452 D137 1.16068 0.00022 0.00145 -0.00128 0.00018 1.16085 D138 0.26660 0.00004 0.00168 -0.00205 -0.00038 0.26622 D139 2.25753 0.00005 0.00142 -0.00313 -0.00172 2.25582 D140 -1.96149 0.00005 0.00171 -0.00221 -0.00050 -1.96200 D141 -2.23979 -0.00001 0.00664 0.00838 0.01502 -2.22477 D142 -0.30590 -0.00005 0.00655 0.00850 0.01505 -0.29085 D143 2.14167 0.00003 0.00688 0.00825 0.01514 2.15680 D144 2.77913 0.00000 -0.00238 -0.00618 -0.00856 2.77058 D145 -1.43717 0.00000 -0.00246 -0.00613 -0.00859 -1.44575 D146 0.67633 -0.00000 -0.00258 -0.00636 -0.00894 0.66739 D147 0.39780 0.00002 0.03217 0.02266 0.05482 0.45262 D148 2.49195 0.00003 0.03187 0.02239 0.05427 2.54622 D149 -1.71905 0.00005 0.03183 0.02244 0.05427 -1.66477 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.124401 0.001800 NO RMS Displacement 0.017546 0.001200 NO Predicted change in Energy=-1.168396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:46:38 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.077668 14.204721 -0.085149 2 8 0 21.367759 13.823758 -0.709478 3 8 0 19.538205 13.524922 1.187567 4 8 0 19.986195 15.826811 0.255658 5 6 0 20.614230 16.728918 -0.705684 6 1 0 20.281661 16.452317 -1.711666 7 1 0 21.700777 16.619400 -0.649799 8 6 0 20.297168 18.200616 -0.485687 9 1 0 20.781240 18.730626 -1.313721 10 8 0 18.863858 18.475335 -0.606834 11 6 0 18.358575 19.103170 0.531906 12 1 0 17.959829 20.095870 0.304941 13 7 0 17.169664 18.281355 0.954200 14 6 0 17.340780 16.957029 1.164783 15 1 0 18.322743 16.494136 1.123897 16 7 0 16.188685 16.304230 1.244474 17 6 0 15.199625 17.259052 1.040177 18 6 0 13.797744 17.132837 0.830634 19 8 0 13.102932 16.109646 0.769935 20 7 0 13.210989 18.402064 0.626827 21 1 0 12.202051 18.381986 0.521182 22 6 0 13.900481 19.594895 0.522798 23 7 0 13.163144 20.728184 0.357421 24 1 0 13.704930 21.555635 0.142740 25 1 0 12.247221 20.681511 -0.066623 26 7 0 15.209552 19.681296 0.612304 27 6 0 15.816854 18.503575 0.856499 28 6 0 20.755241 18.877171 0.835294 29 1 0 21.466007 18.239204 1.371187 30 6 0 19.450864 19.091046 1.616267 31 1 0 19.278819 18.271806 2.322761 32 1 0 19.491764 20.026509 2.176748 33 8 0 21.311329 20.144737 0.589978 34 78 0 16.366233 14.260942 1.312472 35 7 0 17.757755 14.462353 2.847023 36 7 0 14.926119 14.089396 -0.198711 37 7 0 17.086905 12.304445 1.118444 38 1 0 16.806009 11.834475 0.257924 39 1 0 18.122693 12.516500 1.042796 40 1 0 16.915610 11.660910 1.892278 41 1 0 14.542387 13.150183 -0.304776 42 1 0 14.146853 14.726201 0.054434 43 1 0 15.311503 14.373704 -1.101609 44 1 0 17.799674 15.407591 3.229098 45 1 0 17.589279 13.830479 3.630789 46 1 0 18.675788 14.209750 2.365052 47 15 0 22.753201 20.100079 -0.332618 48 8 0 22.388242 20.432061 -1.752693 49 8 0 23.435987 18.819925 0.054682 50 8 0 23.447308 21.403339 0.401123 51 6 0 23.933460 22.462751 -0.410671 52 1 0 23.991952 23.357342 0.220544 53 1 0 24.939927 22.239040 -0.791822 54 1 0 23.272538 22.647733 -1.262986 55 8 0 18.814657 13.991528 -1.157896 56 6 0 19.106527 13.895093 -2.558804 57 1 0 20.122732 13.525592 -2.715378 58 1 0 18.386095 13.197961 -3.001747 59 1 0 18.995874 14.872777 -3.043232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1265143 0.0611175 0.0450889 Leave Link 202 at Mon Dec 8 19:46:38 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4712.0499239887 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:46:38 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= 19306 NPrTT= 120500 LenC2= 15292 LenP2D= 50775. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.47D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:46:39 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:46:39 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003130 -0.003407 0.015210 Rot= 1.000000 0.000163 -0.000066 0.000006 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31120052752 Leave Link 401 at Mon Dec 8 19:46:40 2025, MaxMem= 4026531840 cpu: 35.8 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47328974679 DIIS: error= 6.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47328974679 IErMin= 1 ErrMin= 6.77D-04 ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.947 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=4.27D-03 OVMax= 6.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.06D-05 CP: 1.00D+00 E= -2465.47432085998 Delta-E= -0.001031113188 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47432085998 IErMin= 2 ErrMin= 7.86D-05 ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 5.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.107D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=6.91D-04 DE=-1.03D-03 OVMax= 8.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.28D-06 CP: 1.00D+00 1.09D+00 E= -2465.47432739170 Delta-E= -0.000006531721 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47432739170 IErMin= 2 ErrMin= 7.86D-05 ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 6.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.615D+00 0.430D+00 Coeff: -0.451D-01 0.615D+00 0.430D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=3.62D-04 DE=-6.53D-06 OVMax= 4.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 1.10D+00 5.61D-01 E= -2465.47433280208 Delta-E= -0.000005410380 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47433280208 IErMin= 4 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 6.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.132D+00 0.230D+00 0.648D+00 Coeff: -0.107D-01 0.132D+00 0.230D+00 0.648D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.13D-04 DE=-5.41D-06 OVMax= 2.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.10D+00 6.32D-01 7.60D-01 E= -2465.47433319311 Delta-E= -0.000000391024 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47433319311 IErMin= 5 ErrMin= 7.50D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.272D-01 0.103D+00 0.399D+00 0.473D+00 Coeff: -0.263D-02 0.272D-01 0.103D+00 0.399D+00 0.473D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=6.02D-05 DE=-3.91D-07 OVMax= 1.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.10D+00 6.42D-01 8.39D-01 6.34D-01 E= -2465.47433328548 Delta-E= -0.000000092374 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47433328548 IErMin= 6 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05-0.425D-02 0.266D-01 0.138D+00 0.278D+00 0.561D+00 Coeff: 0.866D-05-0.425D-02 0.266D-01 0.138D+00 0.278D+00 0.561D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=2.06D-05 DE=-9.24D-08 OVMax= 4.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.10D+00 6.50D-01 8.50D-01 6.86D-01 CP: 6.92D-01 E= -2465.47433329518 Delta-E= -0.000000009702 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47433329518 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.630D-02 0.316D-02 0.330D-01 0.107D+00 0.337D+00 Coeff-Com: 0.526D+00 Coeff: 0.337D-03-0.630D-02 0.316D-02 0.330D-01 0.107D+00 0.337D+00 Coeff: 0.526D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=6.03D-06 DE=-9.70D-09 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.10D+00 6.50D-01 8.57D-01 7.06D-01 CP: 8.02D-01 7.93D-01 E= -2465.47433329689 Delta-E= -0.000000001712 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47433329689 IErMin= 8 ErrMin= 3.58D-07 ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.290D-02-0.227D-02-0.260D-02 0.183D-01 0.105D+00 Coeff-Com: 0.295D+00 0.589D+00 Coeff: 0.186D-03-0.290D-02-0.227D-02-0.260D-02 0.183D-01 0.105D+00 Coeff: 0.295D+00 0.589D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.44D-06 DE=-1.71D-09 OVMax= 6.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.10D+00 6.51D-01 8.58D-01 7.16D-01 CP: 8.28D-01 9.00D-01 8.33D-01 E= -2465.47433329705 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47433329705 IErMin= 9 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.186D-03-0.197D-02-0.880D-02-0.140D-01-0.161D-01 Coeff-Com: 0.508D-01 0.341D+00 0.649D+00 Coeff: 0.307D-04-0.186D-03-0.197D-02-0.880D-02-0.140D-01-0.161D-01 Coeff: 0.508D-01 0.341D+00 0.649D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.03D-06 DE=-1.59D-10 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.11D+00 6.51D-01 8.60D-01 7.20D-01 CP: 8.44D-01 9.46D-01 9.77D-01 7.83D-01 E= -2465.47433329689 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47433329705 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-12 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-05 0.332D-03-0.906D-03-0.512D-02-0.115D-01-0.257D-01 Coeff-Com: -0.137D-01 0.121D+00 0.403D+00 0.532D+00 Coeff: -0.829D-05 0.332D-03-0.906D-03-0.512D-02-0.115D-01-0.257D-01 Coeff: -0.137D-01 0.121D+00 0.403D+00 0.532D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=5.95D-07 DE= 1.66D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2465.47433330 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0386 KE= 2.373837093057D+03 PE=-1.519279122649D+04 EE= 5.641429876151D+03 Leave Link 502 at Mon Dec 8 19:47:08 2025, MaxMem= 4026531840 cpu: 673.7 elap: 28.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:47:08 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= 19306 NPrTT= 120500 LenC2= 15292 LenP2D= 50775. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:47:09 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:47:09 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:47:18 2025, MaxMem= 4026531840 cpu: 221.5 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26481740D+01-3.87772361D+00 1.87505097D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000666202 -0.000477373 -0.000588004 2 8 0.000047138 0.000035083 0.000057804 3 8 0.000025505 -0.000116282 0.000582058 4 8 -0.000334248 0.000519648 0.000079762 5 6 0.000175771 -0.000092894 0.000001261 6 1 -0.000007900 -0.000032431 -0.000030431 7 1 0.000018106 0.000050249 -0.000051328 8 6 0.000059158 0.000077087 0.000094738 9 1 0.000004381 0.000020871 0.000019622 10 8 0.000139201 0.000111508 -0.000034706 11 6 -0.000260178 -0.000082963 0.000259950 12 1 0.000005904 0.000015335 -0.000012718 13 7 0.000249683 -0.000387768 -0.000409722 14 6 -0.000150549 -0.000001244 -0.000272946 15 1 0.000018862 -0.000011840 -0.000009483 16 7 -0.000325474 -0.000069365 0.000276306 17 6 0.000398899 0.000119269 -0.000098958 18 6 -0.000289063 -0.000271625 0.000068167 19 8 0.000187316 0.000168457 -0.000006835 20 7 -0.000015236 0.000002238 -0.000028849 21 1 0.000012570 0.000029152 0.000015133 22 6 0.000224616 -0.000091805 0.000059553 23 7 -0.000075655 0.000150997 -0.000142062 24 1 -0.000012671 -0.000013354 0.000042725 25 1 -0.000000292 -0.000014594 0.000060072 26 7 -0.000112144 0.000072692 -0.000020117 27 6 -0.000095078 0.000133637 0.000162960 28 6 0.000096983 -0.000044815 0.000187394 29 1 0.000003727 0.000001263 -0.000000730 30 6 -0.000060961 -0.000105979 -0.000111522 31 1 -0.000019487 0.000027692 0.000021043 32 1 0.000007612 0.000024969 -0.000030981 33 8 0.000103467 0.000010718 -0.000069151 34 78 -0.000049061 -0.000014623 -0.000051677 35 7 0.000147162 0.000070195 -0.000275402 36 7 0.000085081 0.000202589 0.000077717 37 7 -0.000218928 -0.000047534 -0.000121994 38 1 0.000001550 -0.000027490 -0.000008907 39 1 0.000334671 0.000021958 0.000057563 40 1 0.000046654 0.000034132 0.000012500 41 1 -0.000105392 -0.000033932 -0.000018333 42 1 -0.000017600 -0.000131372 0.000002707 43 1 0.000012348 -0.000029894 -0.000000393 44 1 0.000044790 0.000015376 0.000033039 45 1 -0.000090254 -0.000008226 0.000004770 46 1 0.000296789 0.000049517 0.000000096 47 15 -0.000093173 0.000010544 0.000025309 48 8 -0.000034247 0.000013002 -0.000003238 49 8 0.000019165 -0.000053302 0.000027835 50 8 -0.000019726 0.000017058 -0.000005357 51 6 0.000007325 -0.000014594 0.000017726 52 1 0.000005320 0.000005906 -0.000003833 53 1 0.000008815 0.000007598 -0.000006493 54 1 0.000006881 0.000002045 -0.000000283 55 8 0.000333972 0.000203129 0.000307898 56 6 -0.000003545 -0.000182359 -0.000210359 57 1 -0.000028782 0.000043577 0.000042264 58 1 -0.000002795 0.000026932 0.000029263 59 1 -0.000040779 0.000063235 -0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666202 RMS 0.000154024 Leave Link 716 at Mon Dec 8 19:47:18 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002127265 RMS 0.000323234 Search for a local minimum. Step number 58 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32323D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 DE= -1.51D-05 DEPred=-1.17D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.0160D+00 3.7082D-01 Trust test= 1.30D+00 RLast= 1.24D-01 DXMaxT set to 6.04D-01 ITU= 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00078 0.00123 0.00180 0.00232 0.00333 Eigenvalues --- 0.00586 0.00647 0.00674 0.00977 0.01058 Eigenvalues --- 0.01241 0.01294 0.01333 0.01518 0.01668 Eigenvalues --- 0.01782 0.01884 0.02002 0.02149 0.02176 Eigenvalues --- 0.02283 0.02402 0.02480 0.02763 0.02936 Eigenvalues --- 0.02973 0.03095 0.03197 0.03363 0.03432 Eigenvalues --- 0.03532 0.03676 0.03878 0.03912 0.04213 Eigenvalues --- 0.04427 0.04445 0.04795 0.05185 0.05394 Eigenvalues --- 0.05585 0.05782 0.05969 0.06056 0.06484 Eigenvalues --- 0.06768 0.06981 0.07208 0.07603 0.07954 Eigenvalues --- 0.08474 0.09105 0.09792 0.09913 0.10216 Eigenvalues --- 0.10310 0.10700 0.11694 0.11920 0.12322 Eigenvalues --- 0.12753 0.13335 0.13661 0.14110 0.14380 Eigenvalues --- 0.14959 0.15169 0.15318 0.15388 0.15644 Eigenvalues --- 0.15835 0.15863 0.15873 0.15944 0.15968 Eigenvalues --- 0.15979 0.15998 0.16016 0.16034 0.16067 Eigenvalues --- 0.16143 0.16171 0.16477 0.16616 0.16826 Eigenvalues --- 0.17182 0.17569 0.17759 0.19274 0.19413 Eigenvalues --- 0.19709 0.20382 0.20837 0.21074 0.21606 Eigenvalues --- 0.22387 0.23548 0.23705 0.24198 0.24433 Eigenvalues --- 0.24813 0.24892 0.24980 0.25158 0.25350 Eigenvalues --- 0.25463 0.25945 0.27271 0.27735 0.28034 Eigenvalues --- 0.28682 0.28921 0.30022 0.31982 0.32764 Eigenvalues --- 0.33366 0.33565 0.33971 0.34182 0.34221 Eigenvalues --- 0.34277 0.34365 0.34410 0.34413 0.34452 Eigenvalues --- 0.34472 0.34602 0.34677 0.34746 0.35033 Eigenvalues --- 0.35546 0.35933 0.36215 0.36922 0.37693 Eigenvalues --- 0.39524 0.40796 0.41321 0.42040 0.42993 Eigenvalues --- 0.43095 0.43321 0.43435 0.43519 0.43618 Eigenvalues --- 0.43690 0.43861 0.43942 0.44298 0.44452 Eigenvalues --- 0.44851 0.46703 0.47189 0.48778 0.49778 Eigenvalues --- 0.50984 0.51674 0.53655 0.54439 0.57960 Eigenvalues --- 0.61115 0.62852 0.65324 0.66349 0.66569 Eigenvalues --- 0.69532 0.76523 0.92485 1.66499 3.05771 Eigenvalues --- 18.90855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.55894887D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -1.51D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5398997642D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 3.85D-07 Info= 0 Equed=N FErr= 3.22D-11 BErr= 9.68D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.35386 -1.02578 -0.38765 -0.12399 -0.15823 RFO-DIIS coefs: 0.31907 -0.10083 0.12114 -0.10086 0.10327 Iteration 1 RMS(Cart)= 0.01682567 RMS(Int)= 0.00004946 Iteration 2 RMS(Cart)= 0.00011143 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000472 ITry= 1 IFail=0 DXMaxC= 8.73D-02 DCOld= 1.00D+10 DXMaxT= 6.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80244 0.00001 0.00012 -0.00007 0.00005 2.80249 R2 2.91101 0.00052 -0.00083 0.00039 -0.00044 2.91057 R3 3.13700 0.00033 -0.00241 0.00137 -0.00104 3.13595 R4 3.15728 -0.00033 0.00195 -0.00087 0.00108 3.15836 R5 2.75952 0.00042 -0.00023 0.00030 0.00007 2.75959 R6 2.06932 0.00004 -0.00000 -0.00011 -0.00012 2.06921 R7 2.06638 0.00001 -0.00006 0.00004 -0.00002 2.06637 R8 2.87513 -0.00017 -0.00019 0.00012 -0.00007 2.87506 R9 2.07085 -0.00000 0.00007 -0.00007 -0.00000 2.07085 R10 2.76735 -0.00029 -0.00006 0.00006 -0.00000 2.76735 R11 2.93519 0.00002 0.00073 -0.00008 0.00064 2.93584 R12 2.63630 -0.00043 -0.00005 -0.00007 -0.00012 2.63618 R13 2.06661 0.00001 0.00007 0.00004 0.00011 2.06672 R14 2.84542 -0.00052 0.00053 -0.00051 0.00003 2.84544 R15 2.90863 -0.00006 0.00006 0.00005 0.00012 2.90875 R16 2.55460 -0.00054 0.00045 -0.00033 0.00013 2.55473 R17 2.59727 0.00008 -0.00028 0.00017 -0.00011 2.59716 R18 2.05293 0.00002 -0.00016 0.00014 -0.00002 2.05291 R19 2.50688 -0.00074 -0.00021 0.00008 -0.00013 2.50675 R20 2.62642 0.00012 0.00046 -0.00032 0.00014 2.62656 R21 3.87793 -0.00006 -0.00002 0.00038 0.00036 3.87830 R22 2.68920 0.00004 -0.00025 0.00030 0.00005 2.68925 R23 2.64801 0.00034 0.00018 -0.00004 0.00014 2.64815 R24 2.34003 -0.00024 0.00042 -0.00037 0.00005 2.34009 R25 2.67031 0.00009 -0.00026 0.00020 -0.00006 2.67024 R26 1.91741 -0.00001 0.00002 -0.00003 -0.00001 1.91741 R27 2.61102 0.00011 -0.00017 0.00011 -0.00006 2.61096 R28 2.57403 0.00016 -0.00065 0.00033 -0.00032 2.57370 R29 2.48493 -0.00007 0.00021 -0.00018 0.00003 2.48496 R30 1.91254 -0.00003 -0.00003 -0.00008 -0.00011 1.91243 R31 1.90938 -0.00002 -0.00003 -0.00008 -0.00012 1.90926 R32 2.54621 0.00002 -0.00013 0.00012 -0.00001 2.54619 R33 2.06955 0.00000 0.00017 -0.00008 0.00009 2.06964 R34 2.90124 -0.00005 0.00106 -0.00039 0.00066 2.90191 R35 2.65649 0.00000 -0.00070 0.00031 -0.00038 2.65610 R36 2.06999 -0.00000 -0.00000 -0.00000 -0.00001 2.06999 R37 2.06223 0.00001 -0.00002 0.00004 0.00001 2.06224 R38 3.23589 -0.00011 0.00055 -0.00027 0.00028 3.23617 R39 3.93306 0.00010 0.00042 -0.00014 0.00027 3.93333 R40 3.95808 -0.00003 -0.00074 -0.00007 -0.00081 3.95727 R41 3.95711 0.00007 -0.00008 0.00011 0.00003 3.95715 R42 1.92827 0.00003 -0.00002 0.00012 0.00010 1.92837 R43 1.92895 0.00002 -0.00008 0.00004 -0.00004 1.92891 R44 2.01669 0.00024 0.00020 -0.00072 -0.00051 2.01618 R45 1.92772 0.00007 -0.00005 0.00013 0.00008 1.92780 R46 1.96100 -0.00007 -0.00003 0.00000 -0.00002 1.96098 R47 1.93138 -0.00000 0.00008 -0.00005 0.00002 1.93141 R48 1.92740 0.00002 0.00010 -0.00003 0.00007 1.92747 R49 2.00306 0.00033 -0.00064 0.00099 0.00034 2.00341 R50 1.92928 -0.00002 -0.00007 0.00003 -0.00004 1.92924 R51 2.84089 0.00001 0.00002 -0.00006 -0.00004 2.84085 R52 2.83773 0.00006 -0.00003 0.00017 0.00014 2.83787 R53 3.11584 0.00002 -0.00096 0.00020 -0.00076 3.11508 R54 2.68428 0.00001 0.00017 -0.00001 0.00015 2.68443 R55 2.07194 0.00000 -0.00004 0.00001 -0.00003 2.07191 R56 2.07724 0.00001 -0.00008 0.00003 -0.00004 2.07719 R57 2.06791 -0.00000 -0.00004 -0.00001 -0.00005 2.06787 R58 2.71031 0.00012 -0.00070 0.00041 -0.00029 2.71002 R59 2.06467 -0.00005 0.00010 -0.00009 0.00000 2.06467 R60 2.07114 -0.00003 0.00033 -0.00018 0.00016 2.07129 R61 2.07249 0.00006 0.00022 -0.00010 0.00011 2.07260 A1 2.14018 -0.00009 0.00030 0.00014 0.00045 2.14062 A2 1.96642 -0.00005 0.00022 0.00006 0.00027 1.96669 A3 1.93321 0.00018 -0.00040 0.00027 -0.00013 1.93308 A4 1.81553 -0.00025 0.00049 -0.00031 0.00018 1.81571 A5 1.78179 0.00028 -0.00033 -0.00025 -0.00059 1.78121 A6 1.78733 -0.00005 -0.00043 0.00004 -0.00039 1.78695 A7 2.03174 0.00166 0.00206 -0.00008 0.00199 2.03372 A8 1.89455 0.00065 0.00035 0.00022 0.00056 1.89511 A9 1.90904 0.00068 -0.00003 0.00056 0.00053 1.90957 A10 1.99626 -0.00213 -0.00152 -0.00014 -0.00165 1.99461 A11 1.90015 -0.00019 0.00004 -0.00031 -0.00028 1.89987 A12 1.89007 0.00043 0.00088 0.00021 0.00109 1.89116 A13 1.87189 0.00060 0.00034 -0.00056 -0.00022 1.87167 A14 1.84058 0.00063 0.00063 -0.00014 0.00048 1.84106 A15 1.95354 -0.00080 -0.00048 0.00017 -0.00030 1.95323 A16 2.07470 -0.00025 -0.00151 0.00015 -0.00136 2.07334 A17 1.85366 0.00003 0.00096 -0.00021 0.00075 1.85442 A18 1.87725 -0.00012 -0.00059 -0.00012 -0.00071 1.87655 A19 1.85177 0.00055 0.00122 0.00010 0.00130 1.85307 A20 1.95131 -0.00037 0.00057 -0.00011 0.00044 1.95175 A21 1.95107 0.00025 0.00048 -0.00018 0.00030 1.95137 A22 1.84344 -0.00075 -0.00065 0.00069 0.00004 1.84349 A23 1.89071 0.00020 0.00050 0.00006 0.00055 1.89125 A24 1.83977 0.00076 -0.00063 0.00049 -0.00015 1.83962 A25 1.99557 -0.00016 -0.00002 0.00012 0.00010 1.99567 A26 1.93741 -0.00036 0.00025 -0.00115 -0.00090 1.93651 A27 2.06966 -0.00183 -0.00026 -0.00036 -0.00062 2.06904 A28 2.30365 0.00174 0.00061 0.00066 0.00128 2.30493 A29 1.86927 0.00011 0.00001 0.00008 0.00009 1.86936 A30 2.12466 -0.00019 -0.00010 -0.00005 -0.00015 2.12451 A31 1.96222 0.00036 0.00002 -0.00009 -0.00008 1.96214 A32 2.18657 -0.00016 0.00024 0.00023 0.00048 2.18705 A33 1.84537 -0.00007 0.00001 0.00008 0.00010 1.84546 A34 2.00075 -0.00109 0.00098 -0.00007 0.00093 2.00168 A35 2.41959 0.00118 -0.00001 -0.00022 -0.00021 2.41938 A36 2.29395 0.00006 0.00013 0.00002 0.00015 2.29411 A37 1.89227 -0.00004 -0.00013 0.00004 -0.00009 1.89218 A38 2.08678 -0.00004 -0.00030 0.00006 -0.00024 2.08654 A39 2.25655 -0.00002 0.00008 0.00000 0.00008 2.25663 A40 1.92904 -0.00008 0.00035 -0.00024 0.00012 1.92915 A41 2.09685 0.00010 -0.00041 0.00021 -0.00020 2.09665 A42 1.99340 -0.00001 -0.00018 0.00019 0.00001 1.99342 A43 2.18840 0.00007 -0.00009 0.00010 0.00002 2.18842 A44 2.10070 -0.00006 0.00030 -0.00029 0.00001 2.10071 A45 2.04575 -0.00007 0.00023 -0.00024 -0.00001 2.04574 A46 2.15122 0.00008 -0.00019 0.00014 -0.00005 2.15118 A47 2.08574 -0.00001 -0.00001 0.00008 0.00007 2.08581 A48 2.00006 0.00002 0.00082 -0.00005 0.00079 2.00086 A49 2.09812 -0.00000 0.00114 -0.00016 0.00099 2.09911 A50 2.01974 0.00002 0.00065 0.00022 0.00090 2.02064 A51 1.98625 -0.00010 0.00018 -0.00018 -0.00000 1.98625 A52 1.85526 -0.00035 0.00012 -0.00014 -0.00002 1.85524 A53 2.21161 0.00027 -0.00005 -0.00004 -0.00008 2.21152 A54 2.21620 0.00008 -0.00008 0.00018 0.00010 2.21630 A55 1.93245 0.00020 -0.00127 0.00021 -0.00105 1.93140 A56 1.81599 -0.00055 0.00089 0.00011 0.00097 1.81695 A57 1.94014 0.00008 0.00099 0.00002 0.00101 1.94115 A58 1.96453 -0.00015 -0.00135 0.00006 -0.00128 1.96325 A59 1.93256 -0.00012 -0.00017 -0.00024 -0.00042 1.93215 A60 1.87470 0.00053 0.00105 -0.00014 0.00092 1.87561 A61 1.81899 0.00016 0.00156 0.00011 0.00165 1.82064 A62 1.92710 -0.00007 -0.00016 -0.00028 -0.00043 1.92667 A63 1.96241 -0.00003 -0.00040 0.00001 -0.00039 1.96202 A64 1.93622 -0.00032 0.00075 -0.00015 0.00061 1.93682 A65 1.92712 0.00024 -0.00125 0.00022 -0.00103 1.92610 A66 1.89203 0.00003 -0.00043 0.00008 -0.00035 1.89168 A67 1.98625 -0.00008 0.00006 -0.00001 0.00005 1.98629 A68 1.55672 -0.00019 0.00192 -0.00074 0.00117 1.55789 A69 1.56895 0.00012 -0.00129 0.00052 -0.00077 1.56818 A70 1.49937 -0.00013 -0.00125 0.00046 -0.00079 1.49858 A71 1.66419 0.00015 0.00012 0.00002 0.00014 1.66432 A72 1.97489 0.00005 0.00113 -0.00048 0.00065 1.97554 A73 1.97781 -0.00015 0.00108 -0.00073 0.00035 1.97816 A74 1.79184 0.00024 -0.00147 0.00117 -0.00030 1.79154 A75 1.86785 0.00000 0.00000 -0.00017 -0.00017 1.86768 A76 1.93161 -0.00012 -0.00131 0.00025 -0.00106 1.93055 A77 1.92009 -0.00002 0.00047 0.00002 0.00049 1.92058 A78 1.99222 0.00007 0.00012 0.00006 0.00017 1.99240 A79 1.86508 0.00004 0.00072 -0.00006 0.00066 1.86574 A80 1.93407 -0.00001 -0.00081 0.00020 -0.00062 1.93346 A81 1.88376 -0.00010 0.00000 -0.00042 -0.00041 1.88334 A82 1.88190 -0.00002 -0.00001 -0.00009 -0.00010 1.88180 A83 1.90494 0.00002 -0.00001 0.00032 0.00031 1.90525 A84 1.99755 0.00008 -0.00039 0.00074 0.00036 1.99791 A85 1.72744 0.00006 -0.00035 0.00001 -0.00033 1.72710 A86 2.04988 -0.00009 0.00079 -0.00070 0.00010 2.04998 A87 1.87663 -0.00000 -0.00071 0.00064 -0.00007 1.87656 A88 1.87847 -0.00002 -0.00029 -0.00000 -0.00029 1.87818 A89 1.92213 -0.00002 0.00088 -0.00064 0.00024 1.92237 A90 1.87420 -0.00003 -0.00026 0.00010 -0.00016 1.87404 A91 1.84018 -0.00002 -0.00006 0.00002 -0.00005 1.84013 A92 1.66503 0.00002 0.00037 0.00018 0.00055 1.66558 A93 2.14393 0.00002 0.00002 -0.00001 0.00000 2.14393 A94 1.92624 0.00001 0.00018 0.00004 0.00023 1.92647 A95 1.94726 -0.00000 -0.00018 -0.00025 -0.00043 1.94683 A96 2.07061 0.00004 0.00041 0.00007 0.00048 2.07109 A97 1.87315 0.00001 0.00014 -0.00003 0.00011 1.87326 A98 1.93879 0.00001 -0.00042 0.00007 -0.00035 1.93844 A99 1.94389 0.00000 -0.00013 0.00005 -0.00008 1.94381 A100 1.89318 -0.00001 0.00016 -0.00000 0.00015 1.89333 A101 1.92058 -0.00001 0.00007 -0.00002 0.00005 1.92063 A102 1.89372 -0.00001 0.00018 -0.00006 0.00012 1.89384 A103 2.07361 0.00027 -0.00025 0.00020 -0.00005 2.07356 A104 1.93050 -0.00003 0.00000 0.00004 0.00005 1.93054 A105 1.87943 -0.00002 0.00149 -0.00022 0.00127 1.88069 A106 1.92940 -0.00005 -0.00074 -0.00023 -0.00097 1.92843 A107 1.91596 0.00005 -0.00101 0.00025 -0.00075 1.91521 A108 1.90925 0.00003 0.00035 0.00012 0.00047 1.90972 A109 1.89885 0.00001 -0.00009 0.00004 -0.00007 1.89878 A110 3.23314 0.00027 -0.00117 0.00053 -0.00063 3.23250 A111 3.16356 0.00002 -0.00113 0.00048 -0.00065 3.16290 A112 2.86151 -0.00005 0.00133 -0.00075 0.00059 2.86210 A113 3.12285 0.00019 0.00153 -0.00076 0.00077 3.12362 D1 0.63773 -0.00003 -0.00994 -0.00026 -0.01020 0.62753 D2 2.99305 -0.00040 -0.00896 -0.00029 -0.00925 2.98380 D3 -1.43974 -0.00019 -0.00931 -0.00064 -0.00995 -1.44969 D4 -0.32522 0.00007 -0.00809 0.00049 -0.00761 -0.33283 D5 -2.63137 -0.00013 -0.00799 0.00032 -0.00767 -2.63904 D6 1.77544 0.00007 -0.00827 0.00071 -0.00757 1.76787 D7 0.85032 0.00011 -0.00767 -0.00184 -0.00951 0.84081 D8 -1.22078 -0.00044 -0.00790 -0.00191 -0.00981 -1.23058 D9 2.96275 -0.00027 -0.00730 -0.00150 -0.00880 2.95395 D10 -3.07937 0.00011 0.00423 -0.00112 0.00311 -3.07625 D11 -1.07127 0.00011 0.00549 -0.00137 0.00413 -1.06713 D12 1.09795 -0.00008 0.00548 -0.00094 0.00453 1.10248 D13 -0.96446 -0.00015 0.00431 -0.00078 0.00353 -0.96093 D14 1.04364 -0.00014 0.00557 -0.00103 0.00455 1.04820 D15 -3.07033 -0.00033 0.00556 -0.00060 0.00495 -3.06538 D16 1.08360 0.00017 0.00499 -0.00133 0.00366 1.08726 D17 3.09170 0.00018 0.00626 -0.00158 0.00468 3.09638 D18 -1.02227 -0.00001 0.00624 -0.00116 0.00508 -1.01719 D19 2.17615 -0.00074 0.00608 0.00075 0.00683 2.18299 D20 -2.10695 -0.00037 0.00714 0.00054 0.00769 -2.09926 D21 -0.11273 -0.00025 0.00745 0.00035 0.00781 -0.10493 D22 0.22275 0.00054 -0.01183 -0.00073 -0.01256 0.21020 D23 -1.89194 0.00094 -0.01009 -0.00097 -0.01106 -1.90300 D24 2.37856 0.00059 -0.01225 -0.00088 -0.01313 2.36544 D25 -1.86438 -0.00003 -0.01116 -0.00054 -0.01170 -1.87609 D26 2.30411 0.00037 -0.00942 -0.00079 -0.01021 2.29390 D27 0.29143 0.00002 -0.01158 -0.00069 -0.01228 0.27915 D28 2.44083 -0.00027 -0.01256 -0.00029 -0.01285 2.42797 D29 0.32613 0.00013 -0.01082 -0.00054 -0.01136 0.31477 D30 -1.68655 -0.00022 -0.01299 -0.00044 -0.01343 -1.69997 D31 2.06175 0.00031 -0.00032 0.00009 -0.00023 2.06153 D32 -2.22936 0.00091 -0.00119 0.00097 -0.00023 -2.22958 D33 -0.15251 0.00018 -0.00100 0.00003 -0.00098 -0.15348 D34 0.95511 -0.00055 -0.00605 -0.00034 -0.00639 0.94871 D35 -1.84103 -0.00051 -0.00757 -0.00193 -0.00950 -1.85053 D36 3.02298 -0.00026 -0.00610 0.00000 -0.00610 3.01688 D37 0.22685 -0.00022 -0.00762 -0.00159 -0.00921 0.21764 D38 -1.09048 -0.00017 -0.00639 -0.00022 -0.00661 -1.09709 D39 2.39657 -0.00013 -0.00791 -0.00181 -0.00972 2.38685 D40 0.35472 -0.00001 -0.00593 -0.00035 -0.00628 0.34843 D41 -1.72549 0.00032 -0.00762 -0.00010 -0.00772 -1.73321 D42 2.44218 0.00036 -0.00668 -0.00002 -0.00670 2.43548 D43 -1.83357 -0.00038 -0.00694 -0.00024 -0.00718 -1.84076 D44 2.36941 -0.00005 -0.00863 0.00000 -0.00862 2.36079 D45 0.25389 -0.00002 -0.00769 0.00009 -0.00760 0.24629 D46 2.37120 -0.00100 -0.00629 -0.00012 -0.00641 2.36479 D47 0.29099 -0.00067 -0.00798 0.00013 -0.00784 0.28315 D48 -1.82453 -0.00063 -0.00704 0.00022 -0.00682 -1.83135 D49 0.09689 -0.00028 0.00075 -0.00144 -0.00070 0.09619 D50 -2.90260 -0.00034 -0.00050 -0.00207 -0.00257 -2.90517 D51 2.97200 0.00011 0.00204 -0.00007 0.00197 2.97397 D52 -0.02748 0.00005 0.00080 -0.00071 0.00009 -0.02739 D53 2.84170 -0.00031 0.00120 0.00172 0.00292 2.84462 D54 -0.28392 -0.00033 0.00179 0.00149 0.00327 -0.28064 D55 0.01647 0.00006 -0.00013 0.00035 0.00021 0.01668 D56 -3.10914 0.00004 0.00045 0.00011 0.00056 -3.10858 D57 0.02628 -0.00015 -0.00112 0.00076 -0.00036 0.02592 D58 3.00602 0.00010 0.00355 -0.00018 0.00337 3.00939 D59 -2.96722 -0.00021 -0.00238 0.00013 -0.00225 -2.96947 D60 0.01253 0.00004 0.00229 -0.00082 0.00147 0.01400 D61 2.96900 0.00004 -0.00128 0.00040 -0.00088 2.96813 D62 -0.01484 0.00019 0.00099 -0.00051 0.00048 -0.01436 D63 0.05090 0.00011 -0.00787 0.00167 -0.00621 0.04469 D64 -2.93294 0.00026 -0.00560 0.00075 -0.00485 -2.93779 D65 0.88142 -0.00024 -0.00186 0.00088 -0.00098 0.88044 D66 -2.28421 -0.00006 -0.00006 0.00000 -0.00006 -2.28427 D67 -2.49708 -0.00020 0.00503 -0.00046 0.00459 -2.49249 D68 0.62048 -0.00002 0.00683 -0.00133 0.00551 0.62599 D69 -1.91715 -0.00007 -0.00340 0.00009 -0.00331 -1.92046 D70 0.00123 -0.00005 -0.00409 0.00077 -0.00332 -0.00208 D71 2.01406 -0.00014 -0.00271 -0.00051 -0.00321 2.01085 D72 0.84553 -0.00020 0.00490 -0.00168 0.00321 0.84874 D73 2.76391 -0.00018 0.00422 -0.00100 0.00321 2.76712 D74 -1.50644 -0.00027 0.00559 -0.00227 0.00331 -1.50313 D75 -0.00906 0.00011 0.00199 -0.00098 0.00101 -0.00805 D76 -3.10833 0.00016 0.00147 -0.00044 0.00103 -3.10730 D77 2.96032 -0.00005 -0.00047 0.00002 -0.00045 2.95987 D78 -0.13894 0.00000 -0.00099 0.00056 -0.00043 -0.13938 D79 -0.00113 -0.00015 -0.00053 0.00010 -0.00043 -0.00156 D80 3.12443 -0.00013 -0.00112 0.00034 -0.00079 3.12364 D81 -3.00690 -0.00004 0.00138 -0.00068 0.00070 -3.00620 D82 0.11866 -0.00002 0.00079 -0.00045 0.00034 0.11901 D83 -3.08693 0.00000 0.00167 -0.00023 0.00143 -3.08549 D84 0.09431 0.00002 0.00055 -0.00029 0.00026 0.09457 D85 0.09255 0.00005 0.00119 0.00025 0.00144 0.09399 D86 -3.00940 0.00007 0.00007 0.00020 0.00027 -3.00913 D87 -3.11573 -0.00002 -0.00065 0.00037 -0.00029 -3.11602 D88 -0.00742 -0.00001 0.00028 -0.00017 0.00011 -0.00731 D89 0.06776 0.00001 -0.00183 0.00030 -0.00152 0.06624 D90 -3.10711 0.00001 -0.00090 -0.00023 -0.00113 -3.10824 D91 -2.98398 -0.00002 -0.00289 -0.00011 -0.00300 -2.98699 D92 -0.45369 0.00004 0.00178 -0.00001 0.00176 -0.45193 D93 0.18958 -0.00003 -0.00378 0.00040 -0.00338 0.18621 D94 2.71988 0.00004 0.00089 0.00050 0.00139 2.72126 D95 -0.03386 -0.00002 -0.00056 0.00031 -0.00025 -0.03410 D96 3.07373 -0.00001 0.00040 -0.00025 0.00015 3.07388 D97 3.09995 0.00005 -0.00068 0.00027 -0.00040 3.09955 D98 -0.02244 0.00003 0.00003 -0.00001 0.00002 -0.02242 D99 -0.40404 0.00006 0.01006 0.00055 0.01061 -0.39343 D100 1.66996 -0.00010 0.01115 0.00021 0.01135 1.68131 D101 -2.51522 -0.00012 0.01028 0.00036 0.01064 -2.50458 D102 -2.49717 0.00024 0.01175 0.00019 0.01195 -2.48522 D103 -0.42317 0.00009 0.01284 -0.00014 0.01270 -0.41047 D104 1.67484 0.00006 0.01197 0.00001 0.01198 1.68682 D105 1.65433 0.00012 0.01209 0.00056 0.01265 1.66698 D106 -2.55486 -0.00004 0.01318 0.00022 0.01339 -2.54146 D107 -0.45685 -0.00006 0.01231 0.00037 0.01267 -0.44417 D108 -1.12622 -0.00016 0.00382 -0.00095 0.00285 -1.12337 D109 1.02953 0.00006 0.00276 -0.00084 0.00192 1.03145 D110 -3.10221 0.00015 0.00168 -0.00101 0.00068 -3.10154 D111 1.74036 0.00000 -0.00121 0.00244 0.00122 1.74159 D112 -0.57264 0.00001 -0.00102 0.00237 0.00135 -0.57128 D113 -2.56500 0.00001 -0.00094 0.00257 0.00164 -2.56336 D114 0.20099 0.00007 -0.00013 0.00022 0.00009 0.20107 D115 2.33158 -0.00001 0.00158 -0.00095 0.00063 2.33221 D116 -1.88147 0.00004 0.00178 -0.00057 0.00121 -1.88026 D117 3.06081 0.00003 0.00136 -0.00061 0.00075 3.06157 D118 -1.09178 -0.00004 0.00307 -0.00178 0.00130 -1.09048 D119 0.97835 0.00000 0.00327 -0.00140 0.00188 0.98023 D120 -2.66888 -0.00001 -0.00122 0.00105 -0.00018 -2.66906 D121 -0.59474 -0.00001 -0.00011 0.00025 0.00013 -0.59461 D122 1.47531 0.00000 -0.00001 0.00067 0.00066 1.47596 D123 -0.54864 -0.00002 0.00116 -0.00044 0.00073 -0.54791 D124 1.52551 -0.00003 0.00227 -0.00123 0.00104 1.52654 D125 -2.68763 -0.00001 0.00237 -0.00081 0.00156 -2.68607 D126 1.52845 0.00002 0.00101 0.00009 0.00110 1.52956 D127 -2.68059 0.00001 0.00212 -0.00070 0.00141 -2.67918 D128 -0.61054 0.00003 0.00222 -0.00028 0.00193 -0.60861 D129 -2.88018 -0.00000 -0.00038 0.00048 0.00010 -2.88008 D130 -0.79910 -0.00006 0.00018 -0.00005 0.00014 -0.79896 D131 1.27445 -0.00002 0.00016 0.00040 0.00057 1.27502 D132 0.54150 0.00005 -0.00171 0.00123 -0.00049 0.54101 D133 2.62257 -0.00001 -0.00114 0.00070 -0.00045 2.62213 D134 -1.58707 0.00003 -0.00116 0.00115 -0.00001 -1.58708 D135 -2.89412 0.00023 -0.00161 -0.00098 -0.00259 -2.89671 D136 -0.90452 0.00029 -0.00277 0.00004 -0.00273 -0.90725 D137 1.16085 0.00027 -0.00157 -0.00105 -0.00262 1.15823 D138 0.26622 0.00004 -0.00314 -0.00023 -0.00336 0.26286 D139 2.25582 0.00010 -0.00430 0.00080 -0.00349 2.25232 D140 -1.96200 0.00007 -0.00310 -0.00029 -0.00339 -1.96538 D141 -2.22477 -0.00001 0.00335 -0.00028 0.00307 -2.22170 D142 -0.29085 -0.00004 0.00327 -0.00008 0.00318 -0.28767 D143 2.15680 0.00000 0.00330 -0.00033 0.00297 2.15978 D144 2.77058 -0.00000 -0.00500 0.00032 -0.00469 2.76589 D145 -1.44575 -0.00000 -0.00496 0.00033 -0.00463 -1.45038 D146 0.66739 -0.00000 -0.00511 0.00034 -0.00477 0.66262 D147 0.45262 -0.00004 -0.01450 -0.00027 -0.01476 0.43786 D148 2.54622 -0.00001 -0.01477 -0.00008 -0.01487 2.53135 D149 -1.66477 -0.00003 -0.01445 -0.00030 -0.01474 -1.67952 Item Value Threshold Converged? Maximum Force 0.002127 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.087304 0.001800 NO RMS Displacement 0.016833 0.001200 NO Predicted change in Energy=-5.762739D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:47:18 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.075342 14.210924 -0.094975 2 8 0 21.359613 13.828373 -0.730293 3 8 0 19.544196 13.530529 1.180634 4 8 0 19.988997 15.832265 0.248035 5 6 0 20.621097 16.735915 -0.709239 6 1 0 20.297725 16.457678 -1.717698 7 1 0 21.707644 16.631138 -0.645047 8 6 0 20.296187 18.206045 -0.490449 9 1 0 20.781007 18.738875 -1.316231 10 8 0 18.861878 18.473337 -0.616260 11 6 0 18.350942 19.106607 0.516857 12 1 0 17.948117 20.095982 0.282416 13 7 0 17.164741 18.282290 0.941939 14 6 0 17.340551 16.958842 1.154591 15 1 0 18.323987 16.499210 1.112672 16 7 0 16.190700 16.302939 1.239853 17 6 0 15.197994 17.254543 1.037742 18 6 0 13.795783 17.124008 0.832919 19 8 0 13.103528 16.098805 0.776539 20 7 0 13.204733 18.391074 0.628311 21 1 0 12.195395 18.368025 0.527240 22 6 0 13.890423 19.585612 0.519273 23 7 0 13.149370 20.716224 0.353586 24 1 0 13.687598 21.545662 0.137906 25 1 0 12.231575 20.666684 -0.065912 26 7 0 15.199567 19.675884 0.603991 27 6 0 15.811005 18.500462 0.848897 28 6 0 20.748189 18.883445 0.832587 29 1 0 21.450583 18.241639 1.374997 30 6 0 19.439747 19.106370 1.604869 31 1 0 19.263957 18.295934 2.320530 32 1 0 19.479066 20.048362 2.154436 33 8 0 21.315053 20.146461 0.589639 34 78 0 16.372806 14.260211 1.317722 35 7 0 17.768773 14.469958 2.847310 36 7 0 14.930142 14.079650 -0.189378 37 7 0 17.095628 12.303688 1.131944 38 1 0 16.811263 11.827709 0.275830 39 1 0 18.130769 12.517298 1.049568 40 1 0 16.929400 11.664572 1.910504 41 1 0 14.547530 13.139394 -0.290539 42 1 0 14.150102 14.716222 0.061907 43 1 0 15.313913 14.360167 -1.094161 44 1 0 17.811004 15.416694 3.225761 45 1 0 17.604126 13.840918 3.634137 46 1 0 18.685460 14.217750 2.363178 47 15 0 22.762210 20.090402 -0.324296 48 8 0 22.408314 20.425616 -1.746388 49 8 0 23.432218 18.804556 0.066732 50 8 0 23.463139 21.387067 0.413727 51 6 0 23.959892 22.444640 -0.394178 52 1 0 24.018108 23.338725 0.237749 53 1 0 24.967920 22.216097 -0.768203 54 1 0 23.305845 22.632919 -1.251030 55 8 0 18.802927 14.001203 -1.158142 56 6 0 19.082480 13.915443 -2.562095 57 1 0 20.103386 13.564445 -2.730257 58 1 0 18.370580 13.207603 -3.002044 59 1 0 18.949675 14.893424 -3.040457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1266582 0.0610875 0.0451082 Leave Link 202 at Mon Dec 8 19:47:18 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4712.5618892670 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:47:18 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= 19306 NPrTT= 120500 LenC2= 15287 LenP2D= 50788. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.47D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:47:19 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:47:19 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003448 -0.002748 0.001110 Rot= 1.000000 -0.000053 -0.000059 -0.000011 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31124774613 Leave Link 401 at Mon Dec 8 19:47:20 2025, MaxMem= 4026531840 cpu: 35.9 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47366954658 DIIS: error= 4.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47366954658 IErMin= 1 ErrMin= 4.53D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 4.23D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.947 Goal= None Shift= 0.000 RMSDP=6.12D-05 MaxDP=2.58D-03 OVMax= 3.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.12D-05 CP: 1.00D+00 E= -2465.47433492512 Delta-E= -0.000665378533 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47433492512 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 4.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.105D+01 Coeff: -0.545D-01 0.105D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=3.91D-04 DE=-6.65D-04 OVMax= 7.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.53D-06 CP: 1.00D+00 1.08D+00 E= -2465.47433711696 Delta-E= -0.000002191846 Rises=F Damp=F DIIS: error= 9.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47433711696 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 9.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.620D+00 0.420D+00 Coeff: -0.393D-01 0.620D+00 0.420D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=2.72D-04 DE=-2.19D-06 OVMax= 5.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 1.09D+00 5.10D-01 E= -2465.47434329297 Delta-E= -0.000006176007 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47434329297 IErMin= 4 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.158D+00 0.221D+00 0.633D+00 Coeff: -0.113D-01 0.158D+00 0.221D+00 0.633D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.01D-04 DE=-6.18D-06 OVMax= 1.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.09D+00 5.74D-01 7.69D-01 E= -2465.47434363627 Delta-E= -0.000000343300 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47434363627 IErMin= 5 ErrMin= 7.73D-06 ErrMax= 7.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.294D-01 0.918D-01 0.397D+00 0.484D+00 Coeff: -0.267D-02 0.294D-01 0.918D-01 0.397D+00 0.484D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=4.90D-05 DE=-3.43D-07 OVMax= 9.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 1.00D+00 1.09D+00 5.86D-01 8.54D-01 6.84D-01 E= -2465.47434373519 Delta-E= -0.000000098922 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47434373519 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04-0.568D-02 0.195D-01 0.126D+00 0.250D+00 0.610D+00 Coeff: 0.256D-04-0.568D-02 0.195D-01 0.126D+00 0.250D+00 0.610D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.79D-05 DE=-9.89D-08 OVMax= 3.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.09D+00 5.93D-01 8.74D-01 7.39D-01 CP: 7.56D-01 E= -2465.47434374198 Delta-E= -0.000000006784 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47434374198 IErMin= 7 ErrMin= 9.38D-07 ErrMax= 9.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 7.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03-0.793D-02 0.332D-03 0.286D-01 0.946D-01 0.384D+00 Coeff-Com: 0.500D+00 Coeff: 0.374D-03-0.793D-02 0.332D-03 0.286D-01 0.946D-01 0.384D+00 Coeff: 0.500D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=7.64D-06 DE=-6.78D-09 OVMax= 1.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.35D-08 CP: 1.00D+00 1.09D+00 5.93D-01 8.81D-01 7.57D-01 CP: 8.77D-01 7.73D-01 E= -2465.47434374367 Delta-E= -0.000000001691 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47434374367 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.341D-02-0.316D-02-0.585D-02 0.975D-02 0.112D+00 Coeff-Com: 0.283D+00 0.607D+00 Coeff: 0.200D-03-0.341D-02-0.316D-02-0.585D-02 0.975D-02 0.112D+00 Coeff: 0.283D+00 0.607D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=3.84D-06 DE=-1.69D-09 OVMax= 7.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.09D+00 5.94D-01 8.84D-01 7.70D-01 CP: 9.08D-01 8.82D-01 7.88D-01 E= -2465.47434374397 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47434374397 IErMin= 9 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-04-0.160D-03-0.189D-02-0.985D-02-0.157D-01-0.215D-01 Coeff-Com: 0.522D-01 0.364D+00 0.632D+00 Coeff: 0.349D-04-0.160D-03-0.189D-02-0.985D-02-0.157D-01-0.215D-01 Coeff: 0.522D-01 0.364D+00 0.632D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.07D-06 DE=-3.05D-10 OVMax= 3.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.94D-01 8.87D-01 7.74D-01 CP: 9.24D-01 9.29D-01 9.33D-01 7.60D-01 E= -2465.47434374396 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.47434374397 IErMin=10 ErrMin= 9.37D-08 ErrMax= 9.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 4.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-05 0.370D-03-0.727D-03-0.521D-02-0.108D-01-0.276D-01 Coeff-Com: -0.664D-02 0.139D+00 0.375D+00 0.537D+00 Coeff: -0.513D-05 0.370D-03-0.727D-03-0.521D-02-0.108D-01-0.276D-01 Coeff: -0.664D-02 0.139D+00 0.375D+00 0.537D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=5.19D-07 DE= 9.09D-12 OVMax= 9.67D-07 SCF Done: E(RB3LYP) = -2465.47434374 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0386 KE= 2.373836406337D+03 PE=-1.519383075551D+04 EE= 5.641958116158D+03 Leave Link 502 at Mon Dec 8 19:47:49 2025, MaxMem= 4026531840 cpu: 673.9 elap: 28.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:47:49 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= 19306 NPrTT= 120500 LenC2= 15287 LenP2D= 50788. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:47:49 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:47:49 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:47:58 2025, MaxMem= 4026531840 cpu: 221.8 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26542536D+01-3.85793691D+00 1.88924557D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000816395 -0.000565608 -0.000830967 2 8 0.000042398 0.000057592 0.000074762 3 8 -0.000038551 -0.000169205 0.000778060 4 8 -0.000309448 0.000688441 0.000206791 5 6 0.000126980 -0.000162808 -0.000031303 6 1 -0.000039839 -0.000034374 -0.000036933 7 1 0.000018992 0.000062552 -0.000030244 8 6 0.000106827 0.000138921 0.000123679 9 1 0.000004103 0.000004358 0.000003531 10 8 0.000139469 0.000201237 -0.000015858 11 6 -0.000269783 -0.000072176 0.000318944 12 1 0.000000494 0.000002869 -0.000022663 13 7 0.000213983 -0.000499541 -0.000535504 14 6 -0.000167909 0.000027642 -0.000219905 15 1 0.000041573 -0.000069236 -0.000025721 16 7 -0.000354985 -0.000107585 0.000418736 17 6 0.000438553 0.000155359 -0.000185731 18 6 -0.000295165 -0.000367086 0.000050619 19 8 0.000230397 0.000183399 0.000004883 20 7 -0.000023971 0.000041566 0.000005720 21 1 0.000016514 0.000019713 -0.000013343 22 6 0.000233794 -0.000126740 0.000039231 23 7 -0.000096939 0.000209870 -0.000053397 24 1 -0.000003676 -0.000019037 -0.000005794 25 1 -0.000002716 -0.000026849 0.000044041 26 7 -0.000118580 0.000111659 -0.000019643 27 6 -0.000078981 0.000115005 0.000168831 28 6 0.000067572 -0.000195946 0.000263639 29 1 0.000012563 0.000024218 -0.000013270 30 6 -0.000019912 -0.000063504 -0.000152746 31 1 -0.000017124 0.000027143 0.000019971 32 1 0.000004370 0.000012589 -0.000019062 33 8 0.000177578 0.000070234 -0.000153607 34 78 -0.000011092 0.000011417 -0.000045286 35 7 0.000234614 0.000229432 -0.000301373 36 7 -0.000011263 0.000147248 0.000006578 37 7 -0.000111727 -0.000033001 -0.000234943 38 1 -0.000010345 -0.000012880 0.000011884 39 1 0.000252183 0.000023516 0.000081887 40 1 0.000053677 0.000037144 0.000032800 41 1 -0.000079975 -0.000017529 -0.000009952 42 1 0.000001241 -0.000124095 0.000028665 43 1 0.000010121 -0.000017975 0.000008681 44 1 0.000004850 -0.000000874 0.000005877 45 1 -0.000070619 -0.000031574 -0.000001741 46 1 0.000295024 -0.000018053 -0.000029425 47 15 -0.000196878 -0.000096335 -0.000032949 48 8 -0.000033114 0.000019287 0.000009227 49 8 0.000001424 -0.000073605 0.000031953 50 8 0.000036597 0.000153478 0.000053464 51 6 -0.000011842 -0.000041500 0.000030772 52 1 0.000014318 0.000014728 -0.000000193 53 1 0.000015573 0.000014860 -0.000008151 54 1 0.000007281 0.000002313 -0.000001332 55 8 0.000465254 0.000128109 0.000375193 56 6 -0.000020432 -0.000083993 -0.000269750 57 1 -0.000025261 0.000004488 0.000053877 58 1 -0.000012467 0.000021041 0.000065943 59 1 -0.000019328 0.000069679 -0.000017453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830967 RMS 0.000188242 Leave Link 716 at Mon Dec 8 19:47:58 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002609254 RMS 0.000403696 Search for a local minimum. Step number 59 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40370D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 DE= -1.04D-05 DEPred=-5.76D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 1.0160D+00 2.2670D-01 Trust test= 1.81D+00 RLast= 7.56D-02 DXMaxT set to 6.04D-01 ITU= 1 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00053 0.00117 0.00151 0.00230 0.00318 Eigenvalues --- 0.00581 0.00659 0.00669 0.01027 0.01056 Eigenvalues --- 0.01254 0.01288 0.01348 0.01453 0.01669 Eigenvalues --- 0.01778 0.01879 0.02002 0.02154 0.02177 Eigenvalues --- 0.02280 0.02403 0.02478 0.02831 0.02877 Eigenvalues --- 0.03002 0.03076 0.03203 0.03368 0.03451 Eigenvalues --- 0.03536 0.03673 0.03893 0.03929 0.04209 Eigenvalues --- 0.04435 0.04466 0.04793 0.05178 0.05390 Eigenvalues --- 0.05576 0.05797 0.05965 0.06107 0.06530 Eigenvalues --- 0.06730 0.06996 0.07211 0.07660 0.07821 Eigenvalues --- 0.08387 0.09106 0.09794 0.09920 0.10216 Eigenvalues --- 0.10303 0.10711 0.11693 0.11896 0.12305 Eigenvalues --- 0.12746 0.13340 0.13684 0.14058 0.14373 Eigenvalues --- 0.14973 0.15158 0.15265 0.15384 0.15668 Eigenvalues --- 0.15843 0.15860 0.15887 0.15946 0.15963 Eigenvalues --- 0.15980 0.15998 0.16017 0.16032 0.16071 Eigenvalues --- 0.16172 0.16200 0.16461 0.16602 0.16843 Eigenvalues --- 0.17195 0.17611 0.17774 0.19250 0.19404 Eigenvalues --- 0.19704 0.20343 0.20822 0.21063 0.21642 Eigenvalues --- 0.22419 0.23561 0.23748 0.24173 0.24599 Eigenvalues --- 0.24816 0.24913 0.24965 0.25141 0.25353 Eigenvalues --- 0.25445 0.25784 0.27347 0.27715 0.28248 Eigenvalues --- 0.28625 0.28940 0.29947 0.31677 0.32719 Eigenvalues --- 0.33358 0.33501 0.33956 0.34183 0.34221 Eigenvalues --- 0.34271 0.34364 0.34380 0.34421 0.34464 Eigenvalues --- 0.34471 0.34603 0.34681 0.34755 0.35031 Eigenvalues --- 0.35470 0.35916 0.36209 0.36913 0.37701 Eigenvalues --- 0.39584 0.40857 0.41366 0.41670 0.42968 Eigenvalues --- 0.43020 0.43333 0.43434 0.43509 0.43619 Eigenvalues --- 0.43675 0.43834 0.43941 0.44296 0.44331 Eigenvalues --- 0.44701 0.46041 0.47192 0.49135 0.49774 Eigenvalues --- 0.50952 0.51505 0.53992 0.54443 0.59305 Eigenvalues --- 0.61173 0.62864 0.65325 0.66322 0.66636 Eigenvalues --- 0.69488 0.80059 0.92580 1.65755 3.20526 Eigenvalues --- 18.57002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.14815993D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -1.04D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1106219878D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.72D-07 Info= 0 Equed=N FErr= 1.58D-10 BErr= 4.77D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.85D-07 Info= 0 Equed=N FErr= 1.18D-10 BErr= 4.13D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.48D-07 Info= 0 Equed=N FErr= 5.53D-11 BErr= 6.63D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33850 0.21545 -1.38670 -0.45311 -0.08822 RFO-DIIS coefs: 0.23376 0.02283 0.11750 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04114425 RMS(Int)= 0.00023538 Iteration 2 RMS(Cart)= 0.00064500 RMS(Int)= 0.00002650 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002650 ITry= 1 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 6.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80249 -0.00001 0.00014 -0.00019 -0.00005 2.80244 R2 2.91057 0.00073 -0.00112 0.00042 -0.00070 2.90987 R3 3.13595 0.00046 -0.00241 0.00107 -0.00134 3.13462 R4 3.15836 -0.00045 0.00271 -0.00091 0.00180 3.16016 R5 2.75959 0.00052 -0.00005 0.00025 0.00020 2.75979 R6 2.06921 0.00005 -0.00012 -0.00017 -0.00029 2.06892 R7 2.06637 0.00001 -0.00007 0.00002 -0.00005 2.06632 R8 2.87506 -0.00020 -0.00047 0.00023 -0.00024 2.87482 R9 2.07085 0.00000 0.00001 -0.00004 -0.00003 2.07082 R10 2.76735 -0.00036 0.00012 0.00000 0.00014 2.76749 R11 2.93584 -0.00002 0.00147 -0.00020 0.00122 2.93706 R12 2.63618 -0.00059 -0.00047 -0.00003 -0.00044 2.63574 R13 2.06672 0.00001 0.00022 0.00000 0.00023 2.06695 R14 2.84544 -0.00060 0.00011 -0.00011 -0.00000 2.84544 R15 2.90875 -0.00004 0.00049 0.00020 0.00071 2.90946 R16 2.55473 -0.00065 0.00039 -0.00019 0.00021 2.55493 R17 2.59716 0.00010 -0.00020 -0.00004 -0.00024 2.59692 R18 2.05291 0.00007 -0.00023 0.00018 -0.00005 2.05286 R19 2.50675 -0.00094 -0.00019 -0.00001 -0.00020 2.50655 R20 2.62656 0.00012 0.00039 -0.00013 0.00025 2.62681 R21 3.87830 -0.00015 0.00051 -0.00002 0.00049 3.87878 R22 2.68925 -0.00001 0.00009 0.00008 0.00016 2.68941 R23 2.64815 0.00041 0.00019 -0.00004 0.00015 2.64830 R24 2.34009 -0.00028 0.00025 -0.00025 0.00000 2.34009 R25 2.67024 0.00014 -0.00030 0.00024 -0.00006 2.67018 R26 1.91741 -0.00002 -0.00000 -0.00002 -0.00003 1.91738 R27 2.61096 0.00015 -0.00012 0.00007 -0.00005 2.61091 R28 2.57370 0.00019 -0.00092 0.00020 -0.00071 2.57299 R29 2.48496 -0.00005 0.00007 -0.00008 -0.00001 2.48495 R30 1.91243 -0.00002 -0.00024 -0.00002 -0.00026 1.91217 R31 1.90926 -0.00001 -0.00025 -0.00003 -0.00028 1.90898 R32 2.54619 0.00005 -0.00009 0.00014 0.00005 2.54625 R33 2.06964 -0.00001 0.00026 -0.00010 0.00016 2.06980 R34 2.90191 -0.00007 0.00176 -0.00019 0.00153 2.90344 R35 2.65610 0.00007 -0.00115 0.00038 -0.00077 2.65533 R36 2.06999 -0.00000 -0.00003 -0.00001 -0.00005 2.06994 R37 2.06224 0.00000 0.00001 0.00001 0.00002 2.06226 R38 3.23617 -0.00019 0.00107 -0.00034 0.00073 3.23690 R39 3.93333 0.00009 0.00046 0.00004 0.00050 3.93384 R40 3.95727 0.00003 -0.00197 0.00053 -0.00143 3.95583 R41 3.95715 0.00004 0.00002 -0.00023 -0.00021 3.95693 R42 1.92837 0.00000 0.00015 -0.00002 0.00013 1.92851 R43 1.92891 0.00003 -0.00006 0.00001 -0.00005 1.92886 R44 2.01618 0.00027 -0.00023 -0.00028 -0.00051 2.01567 R45 1.92780 0.00005 0.00019 -0.00004 0.00015 1.92795 R46 1.96098 -0.00007 -0.00015 -0.00007 -0.00022 1.96076 R47 1.93141 -0.00001 0.00009 -0.00004 0.00005 1.93145 R48 1.92747 -0.00000 0.00020 -0.00008 0.00012 1.92760 R49 2.00341 0.00024 0.00061 0.00035 0.00096 2.00437 R50 1.92924 -0.00001 -0.00015 0.00007 -0.00008 1.92916 R51 2.84085 0.00000 -0.00015 -0.00009 -0.00024 2.84062 R52 2.83787 0.00007 0.00016 0.00011 0.00027 2.83814 R53 3.11508 0.00017 -0.00194 0.00043 -0.00151 3.11357 R54 2.68443 -0.00001 0.00029 -0.00007 0.00022 2.68465 R55 2.07191 0.00001 -0.00004 0.00004 0.00000 2.07191 R56 2.07719 0.00001 -0.00013 0.00003 -0.00009 2.07710 R57 2.06787 -0.00000 -0.00014 -0.00001 -0.00015 2.06772 R58 2.71002 0.00015 -0.00062 0.00017 -0.00045 2.70957 R59 2.06467 -0.00003 0.00001 0.00010 0.00010 2.06477 R60 2.07129 -0.00003 0.00011 -0.00015 -0.00004 2.07125 R61 2.07260 0.00007 0.00075 -0.00027 0.00048 2.07308 A1 2.14062 -0.00008 0.00116 0.00019 0.00136 2.14198 A2 1.96669 -0.00008 -0.00007 0.00010 0.00002 1.96671 A3 1.93308 0.00017 0.00004 -0.00029 -0.00024 1.93284 A4 1.81571 -0.00032 0.00056 -0.00042 0.00014 1.81585 A5 1.78121 0.00034 -0.00225 -0.00009 -0.00233 1.77887 A6 1.78695 -0.00001 0.00029 0.00058 0.00086 1.78781 A7 2.03372 0.00199 0.00415 -0.00029 0.00386 2.03758 A8 1.89511 0.00081 0.00170 -0.00011 0.00159 1.89670 A9 1.90957 0.00083 0.00083 0.00018 0.00101 1.91058 A10 1.99461 -0.00261 -0.00392 0.00052 -0.00341 1.99120 A11 1.89987 -0.00021 -0.00065 0.00009 -0.00055 1.89932 A12 1.89116 0.00054 0.00220 0.00013 0.00234 1.89350 A13 1.87167 0.00071 -0.00009 -0.00084 -0.00093 1.87074 A14 1.84106 0.00081 0.00116 -0.00029 0.00083 1.84190 A15 1.95323 -0.00095 -0.00078 0.00051 -0.00019 1.95304 A16 2.07334 -0.00040 -0.00309 -0.00017 -0.00321 2.07014 A17 1.85442 0.00002 0.00140 -0.00009 0.00134 1.85575 A18 1.87655 -0.00012 -0.00152 0.00020 -0.00130 1.87524 A19 1.85307 0.00069 0.00316 -0.00017 0.00286 1.85593 A20 1.95175 -0.00046 0.00108 0.00019 0.00113 1.95287 A21 1.95137 0.00034 0.00062 -0.00020 0.00043 1.95180 A22 1.84349 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0.00051 -0.01607 -1.46645 D146 0.66262 -0.00000 -0.01714 0.00055 -0.01659 0.64604 D147 0.43786 0.00002 0.02413 0.00035 0.02448 0.46234 D148 2.53135 0.00000 0.02425 -0.00024 0.02401 2.55536 D149 -1.67952 -0.00000 0.02416 -0.00021 0.02394 -1.65557 Item Value Threshold Converged? Maximum Force 0.002609 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.143341 0.001800 NO RMS Displacement 0.041184 0.001200 NO Predicted change in Energy=-1.583620D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:47:59 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.070817 14.223982 -0.117591 2 8 0 21.341318 13.840706 -0.779538 3 8 0 19.561772 13.541621 1.165512 4 8 0 19.994235 15.843985 0.230595 5 6 0 20.636533 16.750930 -0.716884 6 1 0 20.335679 16.468910 -1.731080 7 1 0 21.722647 16.657105 -0.632139 8 6 0 20.293955 18.217528 -0.502278 9 1 0 20.780948 18.755807 -1.323213 10 8 0 18.857767 18.468825 -0.639929 11 6 0 18.333088 19.114187 0.479717 12 1 0 17.919919 20.095002 0.227430 13 7 0 17.153616 18.283534 0.911137 14 6 0 17.340532 16.962909 1.132382 15 1 0 18.327328 16.510754 1.088868 16 7 0 16.196080 16.299802 1.231754 17 6 0 15.195030 17.243071 1.030832 18 6 0 13.791863 17.102127 0.839288 19 8 0 13.105385 16.072364 0.797151 20 7 0 13.190769 18.363676 0.630115 21 1 0 12.180577 18.333496 0.540211 22 6 0 13.867439 19.561875 0.506234 23 7 0 13.117681 20.685804 0.337378 24 1 0 13.647289 21.519049 0.115758 25 1 0 12.194759 20.628348 -0.069309 26 7 0 15.176647 19.661298 0.578736 27 6 0 15.797832 18.491777 0.827495 28 6 0 20.731511 18.897495 0.825051 29 1 0 21.413207 18.246752 1.383163 30 6 0 19.413802 19.143446 1.575904 31 1 0 19.228535 18.355944 2.314376 32 1 0 19.450173 20.101272 2.097616 33 8 0 21.325013 20.148733 0.587185 34 78 0 16.390066 14.258870 1.331676 35 7 0 17.799017 14.489689 2.846616 36 7 0 14.937663 14.054930 -0.161975 37 7 0 17.118626 12.302993 1.163624 38 1 0 16.827481 11.814356 0.316896 39 1 0 18.152350 12.520077 1.067188 40 1 0 16.963134 11.673420 1.952059 41 1 0 14.558292 13.111963 -0.250036 42 1 0 14.156049 14.690498 0.086464 43 1 0 15.314898 14.326327 -1.072297 44 1 0 17.842529 15.440189 3.215561 45 1 0 17.643676 13.868178 3.641247 46 1 0 18.712121 14.236860 2.356668 47 15 0 22.783378 20.063280 -0.307173 48 8 0 22.455429 20.410438 -1.732482 49 8 0 23.418617 18.761376 0.089260 50 8 0 23.505957 21.339520 0.443675 51 6 0 24.018550 22.399791 -0.350895 52 1 0 24.076242 23.288927 0.288026 53 1 0 25.028863 22.166214 -0.715378 54 1 0 23.375362 22.598691 -1.213447 55 8 0 18.776197 14.017229 -1.155739 56 6 0 19.023608 13.974680 -2.567435 57 1 0 20.038917 13.625023 -2.769244 58 1 0 18.298718 13.283456 -3.012506 59 1 0 18.884406 14.967426 -3.013027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1270255 0.0610500 0.0451767 Leave Link 202 at Mon Dec 8 19:47:59 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4714.3612610797 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:47:59 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= 19306 NPrTT= 120500 LenC2= 15299 LenP2D= 50817. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.47D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 566 566 566 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:47:59 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:47:59 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.008113 -0.006987 0.016662 Rot= 1.000000 0.000063 -0.000170 -0.000006 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31121617924 Leave Link 401 at Mon Dec 8 19:48:01 2025, MaxMem= 4026531840 cpu: 36.0 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47039256330 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47039256330 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.951 Goal= None Shift= 0.000 GapD= 1.951 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.47D-04 MaxDP=5.40D-03 OVMax= 9.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-04 CP: 1.00D+00 E= -2465.47431429933 Delta-E= -0.003921736033 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47431429933 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.548D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D-01 0.105D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=9.44D-04 DE=-3.92D-03 OVMax= 1.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 1.07D+00 E= -2465.47433002283 Delta-E= -0.000015723498 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47433002283 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 3.13D-05 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: -0.383D-01 0.608D+00 0.430D+00 Coeff-En: 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.158D-01 0.445D+00 0.570D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=8.92D-04 DE=-1.57D-05 OVMax= 1.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.09D+00 3.47D-01 E= -2465.47434916048 Delta-E= -0.000019137649 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47434916048 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.106D-01 0.143D+00 0.392D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 Coeff: -0.106D-01 0.143D+00 0.392D+00 0.476D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=4.23D-04 DE=-1.91D-05 OVMax= 7.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 1.09D+00 5.90D-01 5.65D-01 E= -2465.47436392366 Delta-E= -0.000014763184 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47436392366 IErMin= 5 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.245D-01 0.202D+00 0.302D+00 0.474D+00 Coeff: -0.257D-02 0.245D-01 0.202D+00 0.302D+00 0.474D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.28D-04 DE=-1.48D-05 OVMax= 2.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.09D+00 6.01D-01 6.34D-01 6.66D-01 E= -2465.47436451973 Delta-E= -0.000000596062 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47436451973 IErMin= 6 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-06-0.674D-02 0.559D-01 0.984D-01 0.250D+00 0.603D+00 Coeff: 0.661D-06-0.674D-02 0.559D-01 0.984D-01 0.250D+00 0.603D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=4.55D-05 DE=-5.96D-07 OVMax= 8.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-07 CP: 1.00D+00 1.09D+00 6.09D-01 6.47D-01 7.20D-01 CP: 7.53D-01 E= -2465.47436455935 Delta-E= -0.000000039628 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47436455935 IErMin= 7 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.810D-02 0.815D-02 0.217D-01 0.934D-01 0.380D+00 Coeff-Com: 0.505D+00 Coeff: 0.357D-03-0.810D-02 0.815D-02 0.217D-01 0.934D-01 0.380D+00 Coeff: 0.505D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=1.78D-05 DE=-3.96D-08 OVMax= 3.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.09D+00 6.09D-01 6.53D-01 7.39D-01 CP: 8.72D-01 7.68D-01 E= -2465.47436456993 Delta-E= -0.000000010574 Rises=F Damp=F DIIS: error= 9.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47436456993 IErMin= 8 ErrMin= 9.64D-07 ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.330D-02-0.474D-02-0.434D-02 0.104D-01 0.112D+00 Coeff-Com: 0.279D+00 0.611D+00 Coeff: 0.193D-03-0.330D-02-0.474D-02-0.434D-02 0.104D-01 0.112D+00 Coeff: 0.279D+00 0.611D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=8.72D-06 DE=-1.06D-08 OVMax= 1.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 1.09D+00 6.10D-01 6.55D-01 7.51D-01 CP: 9.01D-01 8.75D-01 8.08D-01 E= -2465.47436457129 Delta-E= -0.000000001365 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47436457129 IErMin= 9 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.110D-03-0.448D-02-0.721D-02-0.144D-01-0.180D-01 Coeff-Com: 0.531D-01 0.365D+00 0.626D+00 Coeff: 0.364D-04-0.110D-03-0.448D-02-0.721D-02-0.144D-01-0.180D-01 Coeff: 0.531D-01 0.365D+00 0.626D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=4.62D-06 DE=-1.37D-09 OVMax= 8.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.09D+00 6.10D-01 6.57D-01 7.55D-01 CP: 9.17D-01 9.17D-01 9.50D-01 7.54D-01 E= -2465.47436457153 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47436457153 IErMin=10 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-05 0.407D-03-0.214D-02-0.390D-02-0.104D-01-0.263D-01 Coeff-Com: -0.641D-02 0.140D+00 0.379D+00 0.530D+00 Coeff: -0.396D-05 0.407D-03-0.214D-02-0.390D-02-0.104D-01-0.263D-01 Coeff: -0.641D-02 0.140D+00 0.379D+00 0.530D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.23D-06 DE=-2.42D-10 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.41D-09 CP: 1.00D+00 1.09D+00 6.11D-01 6.57D-01 7.56D-01 CP: 9.21D-01 9.33D-01 9.70D-01 8.29D-01 6.52D-01 E= -2465.47436457168 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47436457168 IErMin=11 ErrMin= 7.18D-08 ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 4.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-05 0.249D-03-0.615D-03-0.125D-02-0.395D-02-0.126D-01 Coeff-Com: -0.109D-01 0.304D-01 0.132D+00 0.302D+00 0.565D+00 Coeff: -0.712D-05 0.249D-03-0.615D-03-0.125D-02-0.395D-02-0.126D-01 Coeff: -0.109D-01 0.304D-01 0.132D+00 0.302D+00 0.565D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=4.47D-07 DE=-1.50D-10 OVMax= 7.31D-07 SCF Done: E(RB3LYP) = -2465.47436457 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0386 KE= 2.373835430915D+03 PE=-1.519746184678D+04 EE= 5.643790790213D+03 Leave Link 502 at Mon Dec 8 19:48:32 2025, MaxMem= 4026531840 cpu: 746.2 elap: 31.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:48:32 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= 19306 NPrTT= 120500 LenC2= 15299 LenP2D= 50817. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:48:32 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:48:32 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:48:42 2025, MaxMem= 4026531840 cpu: 221.9 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.26705119D+01-3.79894223D+00 1.91983656D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000955663 -0.000763190 -0.001104537 2 8 -0.000025767 0.000089050 0.000025500 3 8 -0.000197340 -0.000266645 0.001132900 4 8 -0.000362928 0.000822443 0.000296386 5 6 0.000089782 -0.000237276 -0.000157376 6 1 -0.000066249 -0.000023596 0.000023141 7 1 0.000023893 0.000104032 -0.000016913 8 6 0.000158546 0.000311413 0.000177399 9 1 -0.000004515 -0.000026870 -0.000012868 10 8 0.000192593 0.000331400 -0.000006929 11 6 -0.000247279 -0.000029434 0.000408586 12 1 0.000002666 -0.000010947 -0.000043091 13 7 0.000134208 -0.000719332 -0.000690190 14 6 -0.000181096 0.000115857 -0.000138695 15 1 0.000121160 -0.000152436 -0.000055396 16 7 -0.000423745 -0.000133088 0.000577590 17 6 0.000439705 0.000200395 -0.000273009 18 6 -0.000256634 -0.000478993 0.000048954 19 8 0.000268900 0.000175804 0.000002602 20 7 -0.000038240 0.000123615 0.000067573 21 1 0.000018652 -0.000001593 -0.000062352 22 6 0.000214016 -0.000214054 -0.000056825 23 7 -0.000141479 0.000304449 0.000145458 24 1 0.000010458 -0.000029137 -0.000095568 25 1 -0.000000635 -0.000043983 0.000000006 26 7 -0.000094177 0.000161280 0.000000017 27 6 0.000001266 0.000135267 0.000202443 28 6 0.000034963 -0.000524285 0.000384228 29 1 0.000014180 0.000053821 -0.000020204 30 6 -0.000040791 0.000034285 -0.000256385 31 1 -0.000007328 0.000009505 0.000017951 32 1 -0.000018038 0.000011003 -0.000013255 33 8 0.000297083 0.000184272 -0.000261048 34 78 0.000030164 0.000005087 0.000011826 35 7 0.000417715 0.000447549 -0.000387285 36 7 -0.000135012 0.000031626 -0.000179720 37 7 0.000177179 0.000016207 -0.000379005 38 1 -0.000018989 0.000016420 0.000040639 39 1 0.000040304 -0.000011703 0.000067748 40 1 0.000071951 0.000033542 0.000066157 41 1 -0.000018504 0.000002797 0.000018989 42 1 -0.000010739 -0.000064668 0.000100543 43 1 -0.000002785 -0.000008352 0.000028955 44 1 -0.000066056 -0.000015229 -0.000044074 45 1 -0.000007092 -0.000068818 -0.000012299 46 1 0.000243183 -0.000123035 -0.000054790 47 15 -0.000412483 -0.000194752 -0.000107575 48 8 -0.000003241 0.000023045 0.000018582 49 8 0.000028898 -0.000098656 0.000027746 50 8 0.000136718 0.000346463 0.000168634 51 6 -0.000027689 -0.000081745 0.000036545 52 1 0.000021954 0.000027480 0.000001479 53 1 0.000024235 0.000021563 -0.000009233 54 1 0.000004470 0.000005998 -0.000005027 55 8 0.000504924 0.000244656 0.000436357 56 6 0.000013668 0.000024587 -0.000192687 57 1 -0.000009873 -0.000053642 -0.000001640 58 1 0.000037184 -0.000023032 0.000061275 59 1 -0.000000250 -0.000016420 0.000041768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132900 RMS 0.000248155 Leave Link 716 at Mon Dec 8 19:48:42 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003842514 RMS 0.000601418 Search for a local minimum. Step number 60 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60142D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 54 55 56 57 58 59 60 DE= -2.08D-05 DEPred=-1.58D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.0160D+00 5.5049D-01 Trust test= 1.32D+00 RLast= 1.83D-01 DXMaxT set to 6.04D-01 ITU= 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00040 0.00115 0.00145 0.00232 0.00313 Eigenvalues --- 0.00574 0.00654 0.00683 0.01004 0.01059 Eigenvalues --- 0.01240 0.01293 0.01344 0.01411 0.01668 Eigenvalues --- 0.01782 0.01875 0.01999 0.02149 0.02192 Eigenvalues --- 0.02282 0.02399 0.02476 0.02832 0.02853 Eigenvalues --- 0.03034 0.03089 0.03200 0.03367 0.03431 Eigenvalues --- 0.03532 0.03676 0.03892 0.03919 0.04223 Eigenvalues --- 0.04439 0.04507 0.04797 0.05165 0.05392 Eigenvalues --- 0.05572 0.05804 0.05956 0.06081 0.06510 Eigenvalues --- 0.06709 0.07028 0.07206 0.07639 0.07759 Eigenvalues --- 0.08323 0.09142 0.09799 0.09922 0.10215 Eigenvalues --- 0.10310 0.10726 0.11683 0.11884 0.12278 Eigenvalues --- 0.12743 0.13343 0.13721 0.13983 0.14369 Eigenvalues --- 0.14977 0.15204 0.15253 0.15409 0.15696 Eigenvalues --- 0.15810 0.15862 0.15916 0.15960 0.15964 Eigenvalues --- 0.15986 0.15996 0.16018 0.16033 0.16074 Eigenvalues --- 0.16176 0.16289 0.16464 0.16615 0.16854 Eigenvalues --- 0.17186 0.17640 0.17747 0.19189 0.19398 Eigenvalues --- 0.19698 0.20308 0.20824 0.21056 0.21664 Eigenvalues --- 0.22426 0.23562 0.23744 0.24164 0.24449 Eigenvalues --- 0.24849 0.24901 0.24953 0.25137 0.25368 Eigenvalues --- 0.25435 0.25645 0.27428 0.27713 0.28295 Eigenvalues --- 0.28477 0.28875 0.30059 0.31478 0.32698 Eigenvalues --- 0.33399 0.33475 0.33939 0.34183 0.34220 Eigenvalues --- 0.34255 0.34358 0.34368 0.34425 0.34464 Eigenvalues --- 0.34499 0.34602 0.34680 0.34764 0.35016 Eigenvalues --- 0.35332 0.35813 0.36216 0.36869 0.37734 Eigenvalues --- 0.39617 0.41021 0.41193 0.41429 0.42875 Eigenvalues --- 0.43032 0.43324 0.43439 0.43488 0.43620 Eigenvalues --- 0.43652 0.43792 0.43941 0.44139 0.44299 Eigenvalues --- 0.44645 0.45810 0.47206 0.49262 0.49777 Eigenvalues --- 0.50943 0.51536 0.53983 0.54451 0.59941 Eigenvalues --- 0.61037 0.62865 0.65333 0.66339 0.66721 Eigenvalues --- 0.69460 0.80030 0.92347 1.66479 3.19537 Eigenvalues --- 19.68257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.64463223D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.08D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9823126669D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.01D-07 Info= 0 Equed=N FErr= 5.01D-10 BErr= 7.70D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.83D-07 Info= 0 Equed=N FErr= 3.22D-10 BErr= 6.66D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.05D-07 Info= 0 Equed=N FErr= 2.05D-10 BErr= 8.12D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.61D-07 Info= 0 Equed=N FErr= 1.49D-10 BErr= 5.72D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.63D-07 Info= 0 Equed=N FErr= 1.20D-10 BErr= 8.61D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.87D-06 Info= 0 Equed=N FErr= 2.12D-11 BErr= 3.51D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.26482 -1.80587 0.48933 0.26403 -0.21231 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04182902 RMS(Int)= 0.00024217 Iteration 2 RMS(Cart)= 0.00073100 RMS(Int)= 0.00002939 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002939 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 6.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80244 -0.00006 -0.00006 -0.00004 -0.00009 2.80235 R2 2.90987 0.00113 -0.00065 0.00059 -0.00006 2.90981 R3 3.13462 0.00063 -0.00123 0.00107 -0.00016 3.13445 R4 3.16016 -0.00066 0.00169 -0.00161 0.00008 3.16024 R5 2.75979 0.00086 0.00020 0.00023 0.00043 2.76021 R6 2.06892 0.00000 -0.00030 -0.00001 -0.00031 2.06861 R7 2.06632 0.00001 -0.00004 0.00006 0.00002 2.06634 R8 2.87482 -0.00019 -0.00027 0.00016 -0.00012 2.87471 R9 2.07082 -0.00001 -0.00003 -0.00002 -0.00005 2.07077 R10 2.76749 -0.00055 0.00013 -0.00000 0.00015 2.76764 R11 2.93706 -0.00005 0.00122 -0.00012 0.00105 2.93811 R12 2.63574 -0.00089 -0.00047 -0.00011 -0.00052 2.63522 R13 2.06695 -0.00000 0.00023 -0.00001 0.00022 2.06716 R14 2.84544 -0.00076 -0.00007 -0.00014 -0.00022 2.84522 R15 2.90946 -0.00011 0.00080 0.00011 0.00093 2.91039 R16 2.55493 -0.00090 0.00019 -0.00018 0.00002 2.55495 R17 2.59692 0.00010 -0.00022 0.00002 -0.00020 2.59672 R18 2.05286 0.00018 -0.00006 0.00021 0.00014 2.05300 R19 2.50655 -0.00132 -0.00018 0.00018 0.00000 2.50655 R20 2.62681 0.00017 0.00024 -0.00024 -0.00001 2.62679 R21 3.87878 -0.00021 0.00037 0.00020 0.00057 3.87935 R22 2.68941 -0.00009 0.00021 -0.00003 0.00018 2.68960 R23 2.64830 0.00063 0.00011 -0.00003 0.00007 2.64838 R24 2.34009 -0.00030 -0.00003 -0.00012 -0.00015 2.33994 R25 2.67018 0.00023 -0.00004 0.00012 0.00008 2.67026 R26 1.91738 -0.00001 -0.00003 -0.00001 -0.00004 1.91734 R27 2.61091 0.00020 -0.00004 0.00011 0.00007 2.61097 R28 2.57299 0.00026 -0.00072 0.00002 -0.00069 2.57230 R29 2.48495 0.00003 -0.00003 0.00002 -0.00001 2.48494 R30 1.91217 0.00000 -0.00027 -0.00003 -0.00030 1.91187 R31 1.90898 0.00000 -0.00029 -0.00004 -0.00033 1.90865 R32 2.54625 0.00006 0.00007 0.00007 0.00015 2.54639 R33 2.06980 -0.00003 0.00016 -0.00002 0.00013 2.06994 R34 2.90344 -0.00011 0.00152 -0.00006 0.00141 2.90485 R35 2.65533 0.00026 -0.00079 0.00034 -0.00046 2.65487 R36 2.06994 0.00001 -0.00005 0.00002 -0.00003 2.06991 R37 2.06226 0.00000 0.00002 0.00000 0.00002 2.06228 R38 3.23690 -0.00026 0.00069 -0.00029 0.00040 3.23730 R39 3.93384 0.00006 0.00049 -0.00026 0.00023 3.93407 R40 3.95583 0.00014 -0.00147 0.00071 -0.00076 3.95507 R41 3.95693 0.00004 -0.00030 0.00019 -0.00011 3.95682 R42 1.92851 -0.00003 0.00014 -0.00003 0.00010 1.92861 R43 1.92886 0.00003 -0.00004 0.00005 0.00001 1.92887 R44 2.01567 0.00026 -0.00042 0.00069 0.00027 2.01594 R45 1.92795 0.00000 0.00015 -0.00000 0.00014 1.92809 R46 1.96076 -0.00001 -0.00025 0.00007 -0.00019 1.96057 R47 1.93145 -0.00003 0.00006 -0.00004 0.00001 1.93147 R48 1.92760 -0.00004 0.00013 -0.00003 0.00010 1.92769 R49 2.00437 0.00003 0.00104 0.00021 0.00126 2.00562 R50 1.92916 0.00002 -0.00008 0.00003 -0.00005 1.92911 R51 2.84062 -0.00001 -0.00025 -0.00002 -0.00027 2.84034 R52 2.83814 0.00011 0.00029 0.00012 0.00041 2.83855 R53 3.11357 0.00041 -0.00151 0.00032 -0.00119 3.11238 R54 2.68465 -0.00003 0.00020 -0.00004 0.00016 2.68481 R55 2.07191 0.00002 -0.00000 0.00002 0.00002 2.07193 R56 2.07710 0.00002 -0.00009 0.00002 -0.00008 2.07702 R57 2.06772 0.00000 -0.00015 0.00002 -0.00012 2.06759 R58 2.70957 0.00010 -0.00038 0.00015 -0.00023 2.70934 R59 2.06477 0.00001 0.00006 -0.00001 0.00005 2.06482 R60 2.07125 -0.00004 -0.00006 -0.00008 -0.00014 2.07111 R61 2.07308 -0.00003 0.00048 -0.00011 0.00037 2.07345 A1 2.14198 0.00003 0.00134 -0.00022 0.00112 2.14310 A2 1.96671 -0.00002 -0.00004 -0.00010 -0.00013 1.96658 A3 1.93284 0.00005 -0.00010 0.00073 0.00063 1.93347 A4 1.81585 -0.00049 0.00007 -0.00032 -0.00025 1.81561 A5 1.77887 0.00038 -0.00229 0.00038 -0.00191 1.77696 A6 1.78781 0.00008 0.00082 -0.00055 0.00028 1.78809 A7 2.03758 0.00327 0.00372 -0.00076 0.00296 2.04054 A8 1.89670 0.00119 0.00166 -0.00031 0.00136 1.89806 A9 1.91058 0.00121 0.00092 0.00020 0.00112 1.91170 A10 1.99120 -0.00384 -0.00339 0.00016 -0.00322 1.98798 A11 1.89932 -0.00029 -0.00054 0.00019 -0.00035 1.89897 A12 1.89350 0.00083 0.00244 0.00030 0.00274 1.89624 A13 1.87074 0.00098 -0.00105 -0.00053 -0.00158 1.86916 A14 1.84190 0.00122 0.00086 -0.00012 0.00070 1.84260 A15 1.95304 -0.00133 -0.00008 -0.00006 -0.00006 1.95297 A16 2.07014 -0.00068 -0.00333 0.00020 -0.00308 2.06706 A17 1.85575 0.00000 0.00127 0.00003 0.00133 1.85709 A18 1.87524 -0.00014 -0.00128 -0.00003 -0.00129 1.87395 A19 1.85593 0.00100 0.00288 -0.00003 0.00271 1.85864 A20 1.95287 -0.00069 0.00110 0.00016 0.00111 1.95398 A21 1.95180 0.00053 0.00048 -0.00040 0.00009 1.95189 A22 1.84358 -0.00169 -0.00006 0.00033 0.00030 1.84388 A23 1.89261 0.00040 0.00144 0.00010 0.00147 1.89408 A24 1.83887 0.00141 -0.00081 0.00022 -0.00060 1.83827 A25 1.99581 -0.00036 0.00011 -0.00013 -0.00000 1.99581 A26 1.93513 -0.00042 -0.00128 -0.00009 -0.00135 1.93378 A27 2.06854 -0.00353 -0.00048 0.00027 -0.00026 2.06828 A28 2.30739 0.00329 0.00252 0.00048 0.00297 2.31035 A29 1.86959 0.00024 0.00026 0.00012 0.00036 1.86996 A30 2.12420 -0.00022 -0.00028 -0.00006 -0.00035 2.12385 A31 1.96199 0.00053 -0.00021 -0.00005 -0.00025 1.96175 A32 2.18792 -0.00032 0.00093 0.00016 0.00107 2.18899 A33 1.84553 -0.00003 0.00011 -0.00009 0.00001 1.84555 A34 2.00336 -0.00179 0.00176 -0.00011 0.00165 2.00500 A35 2.41862 0.00184 -0.00093 -0.00017 -0.00111 2.41751 A36 2.29466 0.00003 0.00060 -0.00012 0.00048 2.29513 A37 1.89215 -0.00011 -0.00004 0.00019 0.00014 1.89229 A38 2.08610 0.00003 -0.00044 0.00026 -0.00018 2.08592 A39 2.25687 -0.00007 0.00028 -0.00007 0.00020 2.25707 A40 1.92936 -0.00015 0.00019 -0.00017 0.00002 1.92938 A41 2.09622 0.00021 -0.00045 0.00024 -0.00021 2.09601 A42 1.99336 -0.00004 -0.00005 -0.00001 -0.00006 1.99330 A43 2.18855 0.00010 0.00014 0.00006 0.00019 2.18875 A44 2.10072 -0.00006 -0.00001 -0.00005 -0.00006 2.10066 A45 2.04576 -0.00006 0.00001 -0.00003 -0.00002 2.04574 A46 2.15105 0.00012 -0.00012 0.00008 -0.00004 2.15101 A47 2.08595 -0.00006 0.00014 -0.00006 0.00008 2.08603 A48 2.00280 -0.00002 0.00204 0.00028 0.00227 2.00508 A49 2.10141 -0.00006 0.00238 0.00021 0.00255 2.10396 A50 2.02288 0.00002 0.00235 0.00038 0.00267 2.02555 A51 1.98619 -0.00019 -0.00006 -0.00011 -0.00017 1.98602 A52 1.85512 -0.00062 -0.00012 -0.00017 -0.00028 1.85484 A53 2.21129 0.00055 -0.00024 0.00018 -0.00007 2.21123 A54 2.21664 0.00008 0.00036 -0.00000 0.00036 2.21700 A55 1.92886 0.00033 -0.00261 0.00022 -0.00232 1.92653 A56 1.81929 -0.00098 0.00241 0.00027 0.00244 1.82172 A57 1.94327 0.00021 0.00215 -0.00029 0.00191 1.94518 A58 1.96046 -0.00030 -0.00284 0.00033 -0.00244 1.95801 A59 1.93096 -0.00020 -0.00128 0.00007 -0.00125 1.92971 A60 1.87804 0.00093 0.00254 -0.00062 0.00198 1.88002 A61 1.82453 0.00024 0.00387 0.00013 0.00378 1.82831 A62 1.92583 -0.00007 -0.00082 -0.00003 -0.00080 1.92503 A63 1.96108 -0.00008 -0.00094 -0.00025 -0.00113 1.95995 A64 1.93847 -0.00068 0.00174 0.00001 0.00181 1.94028 A65 1.92362 0.00054 -0.00254 0.00002 -0.00244 1.92117 A66 1.89056 0.00004 -0.00116 0.00012 -0.00107 1.88949 A67 1.98622 0.00009 -0.00016 0.00057 0.00041 1.98663 A68 1.55994 -0.00041 0.00205 -0.00074 0.00131 1.56125 A69 1.56736 0.00026 -0.00081 0.00045 -0.00036 1.56700 A70 1.49721 -0.00012 -0.00134 0.00043 -0.00091 1.49630 A71 1.66407 0.00019 -0.00027 0.00020 -0.00006 1.66401 A72 1.97711 -0.00009 0.00156 -0.00027 0.00129 1.97840 A73 1.97799 -0.00007 -0.00026 -0.00072 -0.00097 1.97702 A74 1.79142 0.00011 -0.00006 0.00060 0.00055 1.79197 A75 1.86728 0.00004 -0.00044 0.00000 -0.00044 1.86684 A76 1.92872 0.00005 -0.00187 0.00052 -0.00135 1.92738 A77 1.92149 -0.00005 0.00104 -0.00011 0.00093 1.92242 A78 1.99285 -0.00000 0.00058 -0.00023 0.00035 1.99320 A79 1.86725 -0.00009 0.00149 -0.00041 0.00108 1.86833 A80 1.93217 0.00003 -0.00138 0.00070 -0.00067 1.93149 A81 1.88253 -0.00002 -0.00079 0.00008 -0.00071 1.88182 A82 1.88157 0.00002 -0.00026 -0.00004 -0.00030 1.88127 A83 1.90566 0.00007 0.00038 -0.00013 0.00026 1.90592 A84 1.99848 0.00008 0.00069 0.00035 0.00104 1.99952 A85 1.72665 0.00003 -0.00052 0.00032 -0.00020 1.72645 A86 2.04999 -0.00015 -0.00011 -0.00048 -0.00059 2.04941 A87 1.87627 0.00003 -0.00016 0.00046 0.00030 1.87657 A88 1.87779 -0.00001 -0.00038 0.00002 -0.00037 1.87743 A89 1.92291 0.00003 0.00050 -0.00061 -0.00012 1.92279 A90 1.87319 0.00002 -0.00082 0.00018 -0.00065 1.87255 A91 1.83956 -0.00003 -0.00054 0.00028 -0.00025 1.83930 A92 1.66775 -0.00003 0.00220 -0.00012 0.00207 1.66983 A93 2.14451 0.00002 0.00061 -0.00000 0.00061 2.14512 A94 1.92719 0.00001 0.00067 -0.00007 0.00060 1.92778 A95 1.94515 0.00000 -0.00174 -0.00023 -0.00197 1.94318 A96 2.07311 0.00003 0.00200 -0.00016 0.00184 2.07495 A97 1.87370 0.00002 0.00045 0.00006 0.00050 1.87421 A98 1.93748 0.00003 -0.00097 0.00003 -0.00094 1.93654 A99 1.94386 0.00001 0.00006 -0.00002 0.00004 1.94389 A100 1.89358 -0.00003 0.00025 -0.00002 0.00022 1.89380 A101 1.92079 -0.00001 0.00014 -0.00005 0.00009 1.92088 A102 1.89393 -0.00001 0.00009 0.00000 0.00009 1.89402 A103 2.07293 0.00003 -0.00064 0.00036 -0.00027 2.07265 A104 1.93017 0.00001 -0.00023 -0.00021 -0.00044 1.92972 A105 1.88009 -0.00008 -0.00058 -0.00015 -0.00073 1.87937 A106 1.92960 -0.00001 0.00106 -0.00036 0.00069 1.93030 A107 1.91531 -0.00003 0.00008 0.00021 0.00029 1.91560 A108 1.90973 0.00005 -0.00002 0.00021 0.00018 1.90991 A109 1.89847 0.00006 -0.00033 0.00032 -0.00000 1.89847 A110 3.23143 0.00044 -0.00108 0.00065 -0.00042 3.23101 A111 3.16129 0.00006 -0.00160 0.00063 -0.00097 3.16031 A112 2.86366 -0.00015 0.00160 -0.00085 0.00075 2.86441 A113 3.12467 0.00037 0.00097 -0.00108 -0.00011 3.12456 D1 0.60128 0.00004 -0.02617 0.00426 -0.02190 0.57938 D2 2.95950 -0.00035 -0.02435 0.00363 -0.02072 2.93877 D3 -1.47618 -0.00006 -0.02652 0.00377 -0.02276 -1.49894 D4 -0.36604 0.00017 -0.03323 0.00223 -0.03100 -0.39704 D5 -2.67214 -0.00017 -0.03322 0.00178 -0.03145 -2.70359 D6 1.73507 0.00022 -0.03286 0.00216 -0.03070 1.70437 D7 0.81960 0.00032 -0.02180 0.00182 -0.01997 0.79962 D8 -1.25264 -0.00073 -0.02266 0.00166 -0.02100 -1.27364 D9 2.93463 -0.00031 -0.01972 0.00209 -0.01763 2.91701 D10 -3.06851 0.00014 0.00814 -0.00163 0.00651 -3.06200 D11 -1.05742 0.00019 0.01011 -0.00169 0.00847 -1.04895 D12 1.11333 -0.00021 0.01128 -0.00162 0.00962 1.12295 D13 -0.95170 -0.00028 0.00980 -0.00170 0.00810 -0.94360 D14 1.05939 -0.00023 0.01177 -0.00176 0.01005 1.06944 D15 -3.05304 -0.00063 0.01294 -0.00169 0.01120 -3.04184 D16 1.09656 0.00034 0.00987 -0.00160 0.00826 1.10482 D17 3.10765 0.00039 0.01184 -0.00167 0.01022 3.11786 D18 -1.00479 -0.00001 0.01301 -0.00160 0.01137 -0.99342 D19 2.19754 -0.00158 0.01474 -0.00004 0.01471 2.21226 D20 -2.08304 -0.00080 0.01646 -0.00019 0.01629 -2.06675 D21 -0.08829 -0.00050 0.01688 -0.00023 0.01665 -0.07163 D22 0.18056 0.00101 -0.03034 -0.00013 -0.03048 0.15008 D23 -1.92937 0.00177 -0.02702 -0.00079 -0.02780 -1.95718 D24 2.33395 0.00113 -0.03233 -0.00008 -0.03239 2.30156 D25 -1.90362 -0.00004 -0.02820 -0.00008 -0.02832 -1.93195 D26 2.26963 0.00072 -0.02489 -0.00075 -0.02565 2.24399 D27 0.24977 0.00008 -0.03020 -0.00003 -0.03024 0.21954 D28 2.39816 -0.00045 -0.03043 -0.00009 -0.03053 2.36763 D29 0.28823 0.00031 -0.02712 -0.00075 -0.02785 0.26038 D30 -1.73163 -0.00033 -0.03242 -0.00004 -0.03244 -1.76407 D31 2.06340 0.00058 0.00214 0.00078 0.00291 2.06631 D32 -2.22834 0.00156 0.00138 0.00103 0.00241 -2.22593 D33 -0.15313 0.00036 0.00057 0.00115 0.00174 -0.15138 D34 0.93682 -0.00111 -0.01234 -0.00009 -0.01245 0.92438 D35 -1.87165 -0.00095 -0.02209 -0.00385 -0.02598 -1.89763 D36 3.00517 -0.00063 -0.01220 -0.00029 -0.01249 2.99269 D37 0.19670 -0.00046 -0.02196 -0.00405 -0.02602 0.17068 D38 -1.10993 -0.00041 -0.01335 -0.00035 -0.01368 -1.12360 D39 2.36478 -0.00024 -0.02311 -0.00412 -0.02721 2.33757 D40 0.33119 -0.00001 -0.01783 -0.00160 -0.01946 0.31172 D41 -1.75419 0.00069 -0.02169 -0.00168 -0.02336 -1.77755 D42 2.41715 0.00075 -0.01900 -0.00164 -0.02067 2.39649 D43 -1.85975 -0.00077 -0.01969 -0.00107 -0.02075 -1.88051 D44 2.33805 -0.00007 -0.02354 -0.00114 -0.02465 2.31340 D45 0.22621 -0.00001 -0.02085 -0.00110 -0.02196 0.20426 D46 2.34768 -0.00204 -0.01778 -0.00120 -0.01899 2.32869 D47 0.26230 -0.00134 -0.02164 -0.00127 -0.02289 0.23941 D48 -1.84954 -0.00128 -0.01894 -0.00123 -0.02019 -1.86973 D49 0.09200 -0.00052 -0.00455 -0.00278 -0.00732 0.08469 D50 -2.91254 -0.00046 -0.00790 -0.00315 -0.01102 -2.92356 D51 2.97735 0.00012 0.00342 0.00017 0.00359 2.98094 D52 -0.02719 0.00018 0.00008 -0.00020 -0.00012 -0.02731 D53 2.85295 -0.00069 0.00884 0.00319 0.01204 2.86500 D54 -0.27241 -0.00070 0.00864 0.00259 0.01124 -0.26117 D55 0.01672 0.00009 0.00006 -0.00028 -0.00021 0.01650 D56 -3.10864 0.00007 -0.00014 -0.00087 -0.00101 -3.10966 D57 0.02558 -0.00038 -0.00019 0.00058 0.00040 0.02597 D58 3.01362 -0.00003 0.00416 -0.00124 0.00293 3.01655 D59 -2.97302 -0.00033 -0.00355 0.00021 -0.00334 -2.97635 D60 0.01503 0.00002 0.00079 -0.00160 -0.00080 0.01423 D61 2.96903 0.00009 0.00110 0.00174 0.00284 2.97186 D62 -0.01401 0.00043 0.00021 -0.00074 -0.00052 -0.01453 D63 0.03888 0.00023 -0.00534 0.00422 -0.00111 0.03777 D64 -2.94416 0.00057 -0.00622 0.00175 -0.00447 -2.94862 D65 0.87727 -0.00052 -0.00298 0.00070 -0.00227 0.87499 D66 -2.28595 -0.00019 -0.00158 -0.00052 -0.00210 -2.28805 D67 -2.48870 -0.00048 0.00368 -0.00194 0.00175 -2.48695 D68 0.63127 -0.00015 0.00508 -0.00316 0.00192 0.63319 D69 -1.92557 -0.00016 -0.00466 -0.00034 -0.00500 -1.93057 D70 -0.00722 -0.00016 -0.00455 0.00018 -0.00436 -0.01159 D71 2.00633 -0.00029 -0.00404 -0.00079 -0.00483 2.00150 D72 0.85202 -0.00042 0.00348 -0.00373 -0.00026 0.85176 D73 2.77036 -0.00042 0.00358 -0.00320 0.00038 2.77074 D74 -1.49928 -0.00055 0.00409 -0.00418 -0.00009 -1.49936 D75 -0.00783 0.00026 -0.00001 -0.00163 -0.00164 -0.00947 D76 -3.10744 0.00034 -0.00037 -0.00174 -0.00212 -3.10955 D77 2.96074 -0.00012 0.00100 0.00105 0.00205 2.96279 D78 -0.13887 -0.00004 0.00064 0.00095 0.00158 -0.13729 D79 -0.00180 -0.00032 -0.00017 0.00063 0.00046 -0.00134 D80 3.12350 -0.00030 0.00002 0.00123 0.00126 3.12475 D81 -3.00701 -0.00003 -0.00104 -0.00146 -0.00250 -3.00951 D82 0.11828 -0.00001 -0.00085 -0.00085 -0.00170 0.11658 D83 -3.08317 -0.00002 0.00221 -0.00057 0.00164 -3.08154 D84 0.09422 0.00007 -0.00044 -0.00063 -0.00107 0.09314 D85 0.09596 0.00006 0.00187 -0.00066 0.00121 0.09717 D86 -3.00983 0.00015 -0.00079 -0.00072 -0.00151 -3.01134 D87 -3.11681 -0.00003 -0.00082 0.00052 -0.00030 -3.11711 D88 -0.00689 -0.00002 0.00043 0.00005 0.00049 -0.00640 D89 0.06262 0.00007 -0.00362 0.00046 -0.00316 0.05946 D90 -3.11065 0.00007 -0.00237 -0.00001 -0.00238 -3.11303 D91 -2.99243 0.00010 -0.00545 0.00040 -0.00506 -2.99749 D92 -0.44567 0.00000 0.00682 0.00201 0.00884 -0.43682 D93 0.17960 0.00009 -0.00665 0.00085 -0.00581 0.17379 D94 2.72637 -0.00001 0.00562 0.00246 0.00809 2.73446 D95 -0.03461 -0.00004 -0.00049 0.00018 -0.00031 -0.03492 D96 3.07461 -0.00004 0.00079 -0.00030 0.00049 3.07510 D97 3.10032 0.00008 0.00094 0.00096 0.00189 3.10222 D98 -0.02176 0.00007 0.00070 0.00024 0.00094 -0.02082 D99 -0.36718 0.00005 0.02695 0.00137 0.02832 -0.33886 D100 1.70967 -0.00024 0.02912 0.00141 0.03052 1.74018 D101 -2.47819 -0.00028 0.02714 0.00159 0.02874 -2.44946 D102 -2.45588 0.00042 0.03010 0.00076 0.03090 -2.42498 D103 -0.37903 0.00012 0.03227 0.00081 0.03309 -0.34594 D104 1.71629 0.00009 0.03029 0.00098 0.03131 1.74760 D105 1.69791 0.00022 0.03177 0.00089 0.03265 1.73056 D106 -2.50843 -0.00007 0.03394 0.00094 0.03485 -2.47359 D107 -0.41311 -0.00011 0.03195 0.00111 0.03306 -0.38004 D108 -1.11528 -0.00032 0.00850 -0.00085 0.00756 -1.10772 D109 1.03692 0.00010 0.00575 -0.00072 0.00503 1.04195 D110 -3.09867 0.00022 0.00310 -0.00067 0.00253 -3.09614 D111 1.74784 0.00005 0.00651 0.00061 0.00712 1.75496 D112 -0.56480 0.00004 0.00666 0.00031 0.00696 -0.55784 D113 -2.55572 0.00005 0.00787 0.00053 0.00840 -2.54732 D114 0.20017 0.00013 -0.00112 -0.00102 -0.00214 0.19804 D115 2.33187 0.00007 -0.00070 -0.00178 -0.00248 2.32939 D116 -1.87968 0.00005 0.00038 -0.00189 -0.00151 -1.88119 D117 3.06234 0.00000 0.00060 -0.00198 -0.00138 3.06096 D118 -1.08915 -0.00006 0.00102 -0.00274 -0.00172 -1.09087 D119 0.98249 -0.00008 0.00209 -0.00285 -0.00075 0.98174 D120 -2.66998 -0.00005 -0.00139 -0.00059 -0.00198 -2.67196 D121 -0.59484 -0.00003 -0.00063 -0.00128 -0.00191 -0.59675 D122 1.47673 -0.00004 0.00028 -0.00133 -0.00105 1.47568 D123 -0.54763 -0.00001 -0.00035 -0.00181 -0.00215 -0.54978 D124 1.52752 0.00001 0.00041 -0.00250 -0.00209 1.52543 D125 -2.68411 0.00000 0.00132 -0.00254 -0.00122 -2.68533 D126 1.53027 -0.00002 0.00024 -0.00172 -0.00148 1.52879 D127 -2.67778 -0.00000 0.00100 -0.00241 -0.00141 -2.67919 D128 -0.60621 -0.00001 0.00190 -0.00245 -0.00055 -0.60676 D129 -2.87952 -0.00003 0.00028 -0.00008 0.00020 -2.87932 D130 -0.79811 -0.00012 0.00066 -0.00040 0.00027 -0.79784 D131 1.27654 -0.00007 0.00125 -0.00040 0.00085 1.27739 D132 0.54001 0.00012 -0.00133 0.00077 -0.00055 0.53946 D133 2.62142 0.00002 -0.00094 0.00046 -0.00049 2.62093 D134 -1.58711 0.00008 -0.00036 0.00045 0.00009 -1.58702 D135 -2.89897 0.00046 -0.00200 -0.00123 -0.00323 -2.90220 D136 -0.90989 0.00054 -0.00222 -0.00039 -0.00261 -0.91250 D137 1.15595 0.00053 -0.00202 -0.00114 -0.00315 1.15280 D138 0.25954 0.00009 -0.00297 -0.00015 -0.00312 0.25642 D139 2.24862 0.00017 -0.00319 0.00070 -0.00250 2.24613 D140 -1.96872 0.00016 -0.00299 -0.00005 -0.00304 -1.97176 D141 -2.20285 -0.00004 0.01876 -0.00147 0.01729 -2.18556 D142 -0.26862 -0.00003 0.01898 -0.00135 0.01763 -0.25099 D143 2.17869 0.00000 0.01878 -0.00167 0.01711 2.19579 D144 2.74981 0.00001 -0.01640 -0.00005 -0.01645 2.73336 D145 -1.46645 -0.00001 -0.01637 -0.00002 -0.01640 -1.48285 D146 0.64604 0.00000 -0.01689 -0.00001 -0.01690 0.62913 D147 0.46234 0.00005 0.02340 0.00087 0.02427 0.48661 D148 2.55536 -0.00003 0.02301 0.00091 0.02392 2.57928 D149 -1.65557 -0.00001 0.02287 0.00100 0.02387 -1.63170 Item Value Threshold Converged? Maximum Force 0.003843 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.140574 0.001800 NO RMS Displacement 0.041874 0.001200 NO Predicted change in Energy=-1.352911D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:48:42 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.070173 14.236072 -0.140476 2 8 0 21.330647 13.853856 -0.821813 3 8 0 19.578029 13.551606 1.148049 4 8 0 19.999481 15.855276 0.212231 5 6 0 20.651619 16.765370 -0.725811 6 1 0 20.373944 16.478522 -1.745075 7 1 0 21.736863 16.683589 -0.619938 8 6 0 20.290930 18.228382 -0.516920 9 1 0 20.781059 18.771588 -1.332692 10 8 0 18.853332 18.463537 -0.668509 11 6 0 18.313336 19.121518 0.436068 12 1 0 17.889704 20.092691 0.164104 13 7 0 17.140930 18.284570 0.874124 14 6 0 17.339110 16.967295 1.105367 15 1 0 18.329050 16.522239 1.058318 16 7 0 16.200119 16.297876 1.223411 17 6 0 15.190859 17.232753 1.024395 18 6 0 13.786104 17.081887 0.852326 19 8 0 13.105002 16.048053 0.829150 20 7 0 13.174889 18.337927 0.639094 21 1 0 12.163721 18.301179 0.564053 22 6 0 13.842524 19.539136 0.496388 23 7 0 13.083972 20.656497 0.326186 24 1 0 13.604083 21.493004 0.095284 25 1 0 12.153715 20.591252 -0.061746 26 7 0 15.151886 19.647136 0.551762 27 6 0 15.783128 18.483533 0.803356 28 6 0 20.711971 18.911817 0.814616 29 1 0 21.371133 18.252760 1.389914 30 6 0 19.384577 19.182906 1.540884 31 1 0 19.188129 18.421396 2.303311 32 1 0 19.418135 20.157189 2.031397 33 8 0 21.332988 20.150429 0.582419 34 78 0 16.405387 14.258956 1.345565 35 7 0 17.831108 14.512120 2.841291 36 7 0 14.937168 14.030834 -0.128433 37 7 0 17.140025 12.304141 1.193072 38 1 0 16.839448 11.802142 0.357469 39 1 0 18.171976 12.524578 1.079465 40 1 0 16.998290 11.684950 1.992215 41 1 0 14.560875 13.085250 -0.201184 42 1 0 14.155104 14.665504 0.120470 43 1 0 15.303488 14.292588 -1.046017 44 1 0 17.877422 15.466971 3.198629 45 1 0 17.685460 13.900097 3.645078 46 1 0 18.739668 14.256014 2.344329 47 15 0 22.803644 20.034725 -0.288504 48 8 0 22.505981 20.393442 -1.717442 49 8 0 23.402793 18.717534 0.114387 50 8 0 23.545651 21.289875 0.477415 51 6 0 24.078127 22.351477 -0.302311 52 1 0 24.133198 23.236195 0.342958 53 1 0 25.091877 22.111645 -0.652798 54 1 0 23.449751 22.560724 -1.173208 55 8 0 18.759593 14.031375 -1.158885 56 6 0 18.980549 14.029839 -2.575476 57 1 0 19.990157 13.681399 -2.806081 58 1 0 18.243806 13.355344 -3.026531 59 1 0 18.838208 15.035953 -2.989448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1272790 0.0610171 0.0452275 Leave Link 202 at Mon Dec 8 19:48:42 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4715.4351664359 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:48:42 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= 19306 NPrTT= 120500 LenC2= 15300 LenP2D= 50836. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.44D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:48:42 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:48:43 2025, MaxMem= 4026531840 cpu: 0.9 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005378 -0.004393 0.016460 Rot= 1.000000 0.000070 -0.000159 0.000026 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31116897467 Leave Link 401 at Mon Dec 8 19:48:44 2025, MaxMem= 4026531840 cpu: 36.0 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47007543460 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47007543460 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.953 Goal= None Shift= 0.000 GapD= 1.953 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=5.59D-03 OVMax= 8.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2465.47433219743 Delta-E= -0.004256762825 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47433219743 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.543D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.542D-01 0.105D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=9.53D-04 DE=-4.26D-03 OVMax= 1.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 1.08D+00 E= -2465.47435282667 Delta-E= -0.000020629242 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47435282667 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01 Coeff-Com: -0.372D-01 0.599D+00 0.438D+00 Coeff-En: 0.000D+00 0.273D+00 0.727D+00 Coeff: -0.147D-01 0.402D+00 0.613D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.07D-03 DE=-2.06D-05 OVMax= 1.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.09D+00 3.43D-01 E= -2465.47436630352 Delta-E= -0.000013476854 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47436630352 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.997D-02 0.135D+00 0.425D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.599D+00 Coeff: -0.995D-02 0.135D+00 0.425D+00 0.451D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=5.55D-04 DE=-1.35D-05 OVMax= 9.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 1.09D+00 6.14D-01 5.36D-01 E= -2465.47438631184 Delta-E= -0.000020008317 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47438631184 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.213D-01 0.218D+00 0.280D+00 0.482D+00 Coeff: -0.234D-02 0.213D-01 0.218D+00 0.280D+00 0.482D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.06D-04 DE=-2.00D-05 OVMax= 2.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.09D+00 6.27D-01 5.94D-01 6.69D-01 E= -2465.47438689933 Delta-E= -0.000000587487 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47438689933 IErMin= 6 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.818D-02 0.565D-01 0.858D-01 0.246D+00 0.620D+00 Coeff: 0.100D-03-0.818D-02 0.565D-01 0.858D-01 0.246D+00 0.620D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=4.17D-05 DE=-5.87D-07 OVMax= 7.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.09D+00 6.34D-01 6.06D-01 7.23D-01 CP: 7.77D-01 E= -2465.47438693672 Delta-E= -0.000000037389 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47438693672 IErMin= 7 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 4.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.795D-02 0.100D-01 0.212D-01 0.967D-01 0.384D+00 Coeff-Com: 0.496D+00 Coeff: 0.339D-03-0.795D-02 0.100D-01 0.212D-01 0.967D-01 0.384D+00 Coeff: 0.496D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=1.87D-05 DE=-3.74D-08 OVMax= 3.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.09D+00 6.34D-01 6.11D-01 7.40D-01 CP: 8.83D-01 7.65D-01 E= -2465.47438694650 Delta-E= -0.000000009782 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47438694650 IErMin= 8 ErrMin= 9.08D-07 ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.301D-02-0.424D-02-0.312D-02 0.117D-01 0.109D+00 Coeff-Com: 0.281D+00 0.608D+00 Coeff: 0.172D-03-0.301D-02-0.424D-02-0.312D-02 0.117D-01 0.109D+00 Coeff: 0.281D+00 0.608D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=8.15D-06 DE=-9.78D-09 OVMax= 1.59D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.27D-08 CP: 1.00D+00 1.09D+00 6.35D-01 6.12D-01 7.50D-01 CP: 9.12D-01 8.75D-01 8.02D-01 E= -2465.47438694795 Delta-E= -0.000000001457 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47438694795 IErMin= 9 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.396D-04-0.467D-02-0.645D-02-0.142D-01-0.185D-01 Coeff-Com: 0.606D-01 0.371D+00 0.612D+00 Coeff: 0.316D-04-0.396D-04-0.467D-02-0.645D-02-0.142D-01-0.185D-01 Coeff: 0.606D-01 0.371D+00 0.612D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=4.32D-06 DE=-1.46D-09 OVMax= 7.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.09D+00 6.35D-01 6.14D-01 7.54D-01 CP: 9.26D-01 9.19D-01 9.39D-01 7.48D-01 E= -2465.47438694820 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47438694820 IErMin=10 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-05 0.393D-03-0.225D-02-0.347D-02-0.100D-01-0.254D-01 Coeff-Com: -0.202D-02 0.139D+00 0.358D+00 0.546D+00 Coeff: -0.400D-05 0.393D-03-0.225D-02-0.347D-02-0.100D-01-0.254D-01 Coeff: -0.202D-02 0.139D+00 0.358D+00 0.546D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.19D-06 DE=-2.50D-10 OVMax= 2.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.98D-09 CP: 1.00D+00 1.09D+00 6.36D-01 6.14D-01 7.55D-01 CP: 9.31D-01 9.34D-01 9.59D-01 8.26D-01 6.86D-01 E= -2465.47438694808 Delta-E= 0.000000000123 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.47438694820 IErMin=11 ErrMin= 7.84D-08 ErrMax= 7.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 3.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-05 0.240D-03-0.641D-03-0.110D-02-0.382D-02-0.123D-01 Coeff-Com: -0.102D-01 0.277D-01 0.122D+00 0.324D+00 0.554D+00 Coeff: -0.696D-05 0.240D-03-0.641D-03-0.110D-02-0.382D-02-0.123D-01 Coeff: -0.102D-01 0.277D-01 0.122D+00 0.324D+00 0.554D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.20D-09 MaxDP=4.89D-07 DE= 1.23D-10 OVMax= 8.74D-07 SCF Done: E(RB3LYP) = -2465.47438695 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0386 KE= 2.373833525899D+03 PE=-1.519964451253D+04 EE= 5.644901433246D+03 Leave Link 502 at Mon Dec 8 19:49:15 2025, MaxMem= 4026531840 cpu: 745.8 elap: 31.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:49:15 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= 19306 NPrTT= 120500 LenC2= 15300 LenP2D= 50836. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:49:16 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:49:16 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:49:25 2025, MaxMem= 4026531840 cpu: 222.0 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27000162D+01-3.73865270D+00 1.94416364D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001038688 -0.000722514 -0.001075458 2 8 -0.000116932 0.000087178 -0.000027887 3 8 -0.000241999 -0.000362923 0.001265182 4 8 -0.000375212 0.000797690 0.000274199 5 6 0.000084042 -0.000301570 -0.000179152 6 1 -0.000107974 0.000021071 0.000072858 7 1 0.000013786 0.000095447 0.000010995 8 6 0.000175017 0.000456645 0.000168033 9 1 -0.000010074 -0.000045110 -0.000033508 10 8 0.000251432 0.000412283 0.000011625 11 6 -0.000191426 0.000087180 0.000466576 12 1 -0.000012565 -0.000024078 -0.000037076 13 7 0.000013403 -0.000926402 -0.000843421 14 6 -0.000185264 0.000127337 -0.000022656 15 1 0.000209919 -0.000232083 -0.000077042 16 7 -0.000456055 -0.000196621 0.000595779 17 6 0.000349324 0.000247913 -0.000262880 18 6 -0.000120404 -0.000420227 0.000037095 19 8 0.000211922 0.000111790 -0.000009991 20 7 -0.000046778 0.000171159 0.000105020 21 1 0.000013188 -0.000025259 -0.000104039 22 6 0.000149979 -0.000264473 -0.000098497 23 7 -0.000154182 0.000333700 0.000334797 24 1 0.000021050 -0.000031169 -0.000177747 25 1 0.000001546 -0.000049727 -0.000062830 26 7 -0.000055450 0.000159442 0.000006462 27 6 0.000102851 0.000203947 0.000245366 28 6 0.000079570 -0.000735501 0.000470380 29 1 0.000015146 0.000068483 -0.000027309 30 6 -0.000139601 0.000087666 -0.000353630 31 1 0.000001663 0.000001487 0.000020981 32 1 -0.000026626 0.000011974 -0.000020415 33 8 0.000401929 0.000218456 -0.000324203 34 78 0.000124670 0.000060837 0.000059323 35 7 0.000520767 0.000545073 -0.000445930 36 7 -0.000196219 -0.000116929 -0.000349908 37 7 0.000506041 0.000087380 -0.000485894 38 1 -0.000030502 0.000038080 0.000064673 39 1 -0.000231159 -0.000032566 0.000104339 40 1 0.000091089 0.000015059 0.000079687 41 1 0.000043262 0.000024139 0.000048497 42 1 -0.000014855 0.000006648 0.000160787 43 1 -0.000030276 0.000007154 0.000034406 44 1 -0.000110767 -0.000025796 -0.000098486 45 1 0.000067006 -0.000086608 -0.000026227 46 1 0.000164312 -0.000151054 -0.000060632 47 15 -0.000488286 -0.000269990 -0.000182334 48 8 -0.000006567 0.000001759 0.000037826 49 8 -0.000009717 -0.000075907 0.000019603 50 8 0.000205881 0.000500867 0.000268621 51 6 -0.000046819 -0.000107419 0.000033397 52 1 0.000032679 0.000039961 0.000004085 53 1 0.000032411 0.000026117 -0.000007488 54 1 0.000001880 0.000006969 -0.000005266 55 8 0.000404535 0.000282587 0.000394898 56 6 0.000036380 0.000134371 -0.000032006 57 1 0.000019078 -0.000105728 -0.000071537 58 1 0.000082115 -0.000057046 0.000045533 59 1 0.000016521 -0.000111152 0.000062426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265182 RMS 0.000280014 Leave Link 716 at Mon Dec 8 19:49:25 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 0.004665596 RMS 0.000761820 Search for a local minimum. Step number 61 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76182D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 56 57 58 59 60 61 DE= -2.24D-05 DEPred=-1.35D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.0160D+00 5.6527D-01 Trust test= 1.65D+00 RLast= 1.88D-01 DXMaxT set to 6.04D-01 ITU= 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 ITU= 0 Eigenvalues --- 0.00027 0.00114 0.00146 0.00233 0.00318 Eigenvalues --- 0.00573 0.00645 0.00680 0.00942 0.01056 Eigenvalues --- 0.01243 0.01292 0.01325 0.01406 0.01668 Eigenvalues --- 0.01783 0.01868 0.01987 0.02146 0.02199 Eigenvalues --- 0.02281 0.02391 0.02471 0.02772 0.02866 Eigenvalues --- 0.03044 0.03106 0.03179 0.03372 0.03410 Eigenvalues --- 0.03531 0.03677 0.03892 0.03916 0.04227 Eigenvalues --- 0.04447 0.04505 0.04797 0.05152 0.05414 Eigenvalues --- 0.05576 0.05802 0.05945 0.06096 0.06509 Eigenvalues --- 0.06686 0.07057 0.07201 0.07550 0.07768 Eigenvalues --- 0.08247 0.09168 0.09803 0.09934 0.10214 Eigenvalues --- 0.10323 0.10755 0.11672 0.11855 0.12250 Eigenvalues --- 0.12741 0.13339 0.13698 0.13949 0.14393 Eigenvalues --- 0.14980 0.15221 0.15261 0.15431 0.15740 Eigenvalues --- 0.15759 0.15861 0.15905 0.15963 0.15969 Eigenvalues --- 0.15990 0.15997 0.16018 0.16034 0.16079 Eigenvalues --- 0.16181 0.16419 0.16505 0.16649 0.16859 Eigenvalues --- 0.17183 0.17630 0.17718 0.19307 0.19432 Eigenvalues --- 0.19709 0.20289 0.20841 0.21064 0.21580 Eigenvalues --- 0.22397 0.23558 0.23745 0.24164 0.24409 Eigenvalues --- 0.24870 0.24904 0.24970 0.25129 0.25377 Eigenvalues --- 0.25420 0.25596 0.27462 0.27695 0.28328 Eigenvalues --- 0.28789 0.28895 0.30133 0.31451 0.32718 Eigenvalues --- 0.33384 0.33487 0.33924 0.34182 0.34216 Eigenvalues --- 0.34238 0.34347 0.34365 0.34428 0.34464 Eigenvalues --- 0.34539 0.34603 0.34678 0.34773 0.34993 Eigenvalues --- 0.35230 0.35782 0.36237 0.36853 0.37909 Eigenvalues --- 0.39640 0.40754 0.41166 0.41591 0.42768 Eigenvalues --- 0.43053 0.43315 0.43456 0.43471 0.43622 Eigenvalues --- 0.43638 0.43753 0.43945 0.44073 0.44299 Eigenvalues --- 0.44612 0.45651 0.47230 0.49240 0.49774 Eigenvalues --- 0.50930 0.51594 0.54100 0.54492 0.60503 Eigenvalues --- 0.60784 0.62852 0.65373 0.66429 0.66784 Eigenvalues --- 0.69466 0.79316 0.92278 1.66471 3.18479 Eigenvalues --- 19.55623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.25968259D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.24D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1494989343D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.49D-07 Info= 0 Equed=N FErr= 6.18D-10 BErr= 8.63D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.04D-07 Info= 0 Equed=N FErr= 4.57D-10 BErr= 2.83D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.19D-07 Info= 0 Equed=N FErr= 2.22D-10 BErr= 5.28D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.93D-07 Info= 0 Equed=N FErr= 1.69D-10 BErr= 7.12D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.23D-06 Info= 0 Equed=N FErr= 6.69D-11 BErr= 4.64D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.67824 -1.06491 -1.19752 -0.05030 0.46060 RFO-DIIS coefs: 0.17388 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07681545 RMS(Int)= 0.00081569 Iteration 2 RMS(Cart)= 0.00248919 RMS(Int)= 0.00008701 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00008701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008701 ITry= 1 IFail=0 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 6.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80235 -0.00011 -0.00023 -0.00012 -0.00035 2.80199 R2 2.90981 0.00130 0.00015 0.00003 0.00018 2.90998 R3 3.13445 0.00068 0.00044 0.00046 0.00090 3.13535 R4 3.16024 -0.00070 -0.00045 -0.00032 -0.00077 3.15947 R5 2.76021 0.00112 0.00091 0.00004 0.00095 2.76116 R6 2.06861 -0.00005 -0.00057 -0.00008 -0.00064 2.06797 R7 2.06634 0.00001 0.00005 0.00004 0.00009 2.06642 R8 2.87471 -0.00016 -0.00029 0.00032 0.00003 2.87473 R9 2.07077 -0.00000 -0.00008 0.00001 -0.00008 2.07069 R10 2.76764 -0.00075 0.00030 -0.00005 0.00033 2.76797 R11 2.93811 -0.00002 0.00181 -0.00007 0.00161 2.93972 R12 2.63522 -0.00114 -0.00100 0.00000 -0.00082 2.63440 R13 2.06716 -0.00001 0.00040 -0.00005 0.00034 2.06751 R14 2.84522 -0.00088 -0.00061 0.00027 -0.00034 2.84489 R15 2.91039 -0.00019 0.00187 0.00001 0.00192 2.91231 R16 2.55495 -0.00113 -0.00008 -0.00004 -0.00010 2.55485 R17 2.59672 0.00008 -0.00027 -0.00010 -0.00035 2.59637 R18 2.05300 0.00029 0.00026 0.00033 0.00059 2.05359 R19 2.50655 -0.00169 0.00004 0.00005 0.00008 2.50662 R20 2.62679 0.00032 -0.00012 0.00001 -0.00013 2.62666 R21 3.87935 -0.00031 0.00111 -0.00037 0.00074 3.88009 R22 2.68960 -0.00016 0.00046 -0.00012 0.00034 2.68993 R23 2.64838 0.00085 0.00004 -0.00003 0.00001 2.64838 R24 2.33994 -0.00021 -0.00043 0.00009 -0.00034 2.33960 R25 2.67026 0.00026 0.00024 0.00007 0.00031 2.67057 R26 1.91734 -0.00000 -0.00008 0.00002 -0.00007 1.91727 R27 2.61097 0.00021 0.00019 -0.00003 0.00016 2.61113 R28 2.57230 0.00027 -0.00121 0.00017 -0.00104 2.57125 R29 2.48494 0.00011 -0.00011 0.00005 -0.00006 2.48488 R30 1.91187 0.00003 -0.00060 0.00007 -0.00054 1.91134 R31 1.90865 0.00003 -0.00067 0.00007 -0.00061 1.90804 R32 2.54639 0.00004 0.00031 0.00008 0.00040 2.54680 R33 2.06994 -0.00005 0.00022 -0.00004 0.00018 2.07011 R34 2.90485 -0.00004 0.00246 0.00027 0.00258 2.90743 R35 2.65487 0.00038 -0.00072 0.00032 -0.00040 2.65447 R36 2.06991 0.00001 -0.00008 0.00002 -0.00006 2.06985 R37 2.06228 0.00000 0.00004 -0.00003 0.00001 2.06229 R38 3.23730 -0.00033 0.00056 -0.00045 0.00011 3.23741 R39 3.93407 0.00002 0.00038 -0.00013 0.00025 3.93432 R40 3.95507 0.00023 -0.00138 0.00059 -0.00078 3.95429 R41 3.95682 0.00001 -0.00028 -0.00018 -0.00046 3.95637 R42 1.92861 -0.00006 0.00022 -0.00009 0.00013 1.92874 R43 1.92887 0.00002 0.00005 -0.00001 0.00003 1.92890 R44 2.01594 0.00020 0.00048 -0.00039 0.00009 2.01603 R45 1.92809 -0.00004 0.00031 -0.00012 0.00019 1.92828 R46 1.96057 0.00005 -0.00042 0.00005 -0.00038 1.96019 R47 1.93147 -0.00004 0.00002 -0.00002 -0.00000 1.93146 R48 1.92769 -0.00006 0.00016 -0.00008 0.00008 1.92777 R49 2.00562 -0.00024 0.00283 -0.00024 0.00260 2.00822 R50 1.92911 0.00004 -0.00008 0.00006 -0.00001 1.92910 R51 2.84034 -0.00004 -0.00049 -0.00009 -0.00058 2.83977 R52 2.83855 0.00007 0.00076 0.00002 0.00078 2.83933 R53 3.11238 0.00059 -0.00203 0.00046 -0.00156 3.11081 R54 2.68481 -0.00004 0.00024 -0.00010 0.00015 2.68496 R55 2.07193 0.00004 0.00005 0.00004 0.00009 2.07202 R56 2.07702 0.00003 -0.00011 0.00002 -0.00009 2.07693 R57 2.06759 0.00000 -0.00023 0.00001 -0.00022 2.06737 R58 2.70934 0.00002 -0.00019 -0.00011 -0.00029 2.70904 R59 2.06482 0.00007 0.00005 0.00007 0.00012 2.06494 R60 2.07111 -0.00004 -0.00033 -0.00000 -0.00033 2.07078 R61 2.07345 -0.00013 0.00063 -0.00024 0.00039 2.07384 A1 2.14310 0.00006 0.00187 0.00036 0.00223 2.14533 A2 1.96658 0.00004 -0.00024 0.00013 -0.00011 1.96647 A3 1.93347 -0.00010 0.00126 -0.00027 0.00099 1.93446 A4 1.81561 -0.00052 -0.00057 0.00034 -0.00023 1.81538 A5 1.77696 0.00034 -0.00325 -0.00050 -0.00376 1.77321 A6 1.78809 0.00023 0.00051 -0.00019 0.00032 1.78840 A7 2.04054 0.00425 0.00446 -0.00013 0.00433 2.04487 A8 1.89806 0.00149 0.00251 -0.00013 0.00239 1.90044 A9 1.91170 0.00142 0.00205 -0.00052 0.00150 1.91320 A10 1.98798 -0.00467 -0.00564 0.00077 -0.00488 1.98310 A11 1.89897 -0.00033 -0.00068 0.00050 -0.00018 1.89879 A12 1.89624 0.00096 0.00495 -0.00029 0.00466 1.90090 A13 1.86916 0.00123 -0.00309 -0.00031 -0.00341 1.86575 A14 1.84260 0.00152 0.00119 -0.00006 0.00102 1.84362 A15 1.95297 -0.00167 0.00011 0.00007 0.00038 1.95336 A16 2.06706 -0.00081 -0.00560 0.00025 -0.00518 2.06187 A17 1.85709 0.00000 0.00227 0.00001 0.00236 1.85945 A18 1.87395 -0.00016 -0.00230 0.00018 -0.00207 1.87189 A19 1.85864 0.00122 0.00484 -0.00045 0.00399 1.86262 A20 1.95398 -0.00080 0.00200 0.00045 0.00201 1.95599 A21 1.95189 0.00069 0.00005 -0.00010 0.00001 1.95190 A22 1.84388 -0.00224 0.00079 -0.00030 0.00059 1.84447 A23 1.89408 0.00052 0.00268 0.00011 0.00257 1.89665 A24 1.83827 0.00178 -0.00110 -0.00024 -0.00139 1.83688 A25 1.99581 -0.00046 -0.00005 -0.00006 -0.00007 1.99574 A26 1.93378 -0.00044 -0.00252 0.00058 -0.00186 1.93192 A27 2.06828 -0.00454 -0.00030 0.00001 -0.00047 2.06781 A28 2.31035 0.00420 0.00521 0.00026 0.00534 2.31569 A29 1.86996 0.00034 0.00066 0.00023 0.00082 1.87078 A30 2.12385 -0.00025 -0.00069 0.00016 -0.00056 2.12330 A31 1.96175 0.00064 -0.00041 -0.00025 -0.00062 1.96112 A32 2.18899 -0.00041 0.00190 -0.00001 0.00186 2.19085 A33 1.84555 -0.00000 -0.00006 0.00016 0.00011 1.84565 A34 2.00500 -0.00243 0.00266 0.00020 0.00288 2.00788 A35 2.41751 0.00247 -0.00210 -0.00048 -0.00257 2.41494 A36 2.29513 0.00012 0.00092 -0.00002 0.00089 2.29602 A37 1.89229 -0.00020 0.00038 -0.00007 0.00029 1.89258 A38 2.08592 0.00003 -0.00030 0.00009 -0.00021 2.08571 A39 2.25707 -0.00005 0.00037 0.00010 0.00047 2.25754 A40 1.92938 -0.00014 -0.00005 -0.00001 -0.00006 1.92932 A41 2.09601 0.00019 -0.00029 -0.00010 -0.00039 2.09562 A42 1.99330 -0.00007 -0.00006 -0.00015 -0.00022 1.99309 A43 2.18875 0.00012 0.00042 -0.00005 0.00037 2.18911 A44 2.10066 -0.00005 -0.00021 0.00015 -0.00006 2.10060 A45 2.04574 -0.00005 -0.00008 0.00008 0.00000 2.04574 A46 2.15101 0.00015 -0.00005 0.00002 -0.00003 2.15098 A47 2.08603 -0.00009 0.00017 -0.00010 0.00007 2.08610 A48 2.00508 -0.00004 0.00435 -0.00044 0.00377 2.00885 A49 2.10396 -0.00009 0.00482 -0.00059 0.00409 2.10805 A50 2.02555 0.00001 0.00524 -0.00056 0.00451 2.03006 A51 1.98602 -0.00022 -0.00038 0.00001 -0.00036 1.98566 A52 1.85484 -0.00077 -0.00059 -0.00004 -0.00059 1.85425 A53 2.21123 0.00070 -0.00017 0.00014 -0.00006 2.21117 A54 2.21700 0.00007 0.00079 -0.00011 0.00067 2.21768 A55 1.92653 0.00039 -0.00418 0.00013 -0.00383 1.92271 A56 1.82172 -0.00123 0.00444 0.00043 0.00416 1.82589 A57 1.94518 0.00031 0.00346 -0.00025 0.00337 1.94855 A58 1.95801 -0.00038 -0.00436 0.00032 -0.00384 1.95417 A59 1.92971 -0.00024 -0.00244 0.00023 -0.00234 1.92737 A60 1.88002 0.00113 0.00366 -0.00089 0.00297 1.88298 A61 1.82831 0.00027 0.00680 -0.00012 0.00601 1.83431 A62 1.92503 -0.00006 -0.00142 0.00039 -0.00089 1.92414 A63 1.95995 -0.00011 -0.00206 -0.00047 -0.00230 1.95765 A64 1.94028 -0.00088 0.00340 0.00038 0.00396 1.94423 A65 1.92117 0.00073 -0.00446 -0.00033 -0.00456 1.91661 A66 1.88949 0.00004 -0.00201 0.00014 -0.00199 1.88750 A67 1.98663 0.00028 0.00058 0.00106 0.00163 1.98827 A68 1.56125 -0.00059 0.00207 -0.00042 0.00165 1.56290 A69 1.56700 0.00041 -0.00027 0.00036 0.00009 1.56709 A70 1.49630 -0.00016 -0.00154 0.00045 -0.00110 1.49521 A71 1.66401 0.00022 -0.00022 -0.00029 -0.00050 1.66351 A72 1.97840 -0.00018 0.00232 -0.00077 0.00156 1.97996 A73 1.97702 0.00002 -0.00239 0.00053 -0.00186 1.97515 A74 1.79197 0.00004 0.00160 -0.00015 0.00145 1.79342 A75 1.86684 0.00005 -0.00093 0.00039 -0.00054 1.86630 A76 1.92738 0.00012 -0.00228 0.00043 -0.00186 1.92552 A77 1.92242 -0.00006 0.00175 -0.00045 0.00129 1.92372 A78 1.99320 -0.00006 0.00075 -0.00023 0.00052 1.99372 A79 1.86833 -0.00018 0.00211 -0.00088 0.00122 1.86956 A80 1.93149 0.00008 -0.00120 0.00044 -0.00077 1.93072 A81 1.88182 0.00004 -0.00149 0.00075 -0.00074 1.88108 A82 1.88127 0.00004 -0.00059 0.00015 -0.00044 1.88083 A83 1.90592 0.00009 0.00044 -0.00023 0.00021 1.90613 A84 1.99952 0.00008 0.00217 0.00044 0.00261 2.00213 A85 1.72645 -0.00001 -0.00026 -0.00050 -0.00077 1.72569 A86 2.04941 -0.00015 -0.00149 -0.00029 -0.00178 2.04763 A87 1.87657 0.00006 0.00084 0.00065 0.00149 1.87806 A88 1.87743 -0.00002 -0.00063 -0.00001 -0.00064 1.87679 A89 1.92279 0.00007 -0.00046 -0.00025 -0.00072 1.92208 A90 1.87255 0.00002 -0.00122 -0.00005 -0.00128 1.87127 A91 1.83930 -0.00005 -0.00058 -0.00005 -0.00062 1.83868 A92 1.66983 -0.00006 0.00377 -0.00008 0.00368 1.67351 A93 2.14512 0.00001 0.00114 0.00016 0.00130 2.14642 A94 1.92778 0.00003 0.00113 0.00006 0.00119 1.92897 A95 1.94318 0.00003 -0.00352 -0.00010 -0.00362 1.93956 A96 2.07495 0.00002 0.00346 -0.00015 0.00331 2.07826 A97 1.87421 0.00003 0.00094 0.00013 0.00107 1.87528 A98 1.93654 0.00003 -0.00167 0.00003 -0.00164 1.93490 A99 1.94389 0.00000 0.00009 -0.00001 0.00008 1.94398 A100 1.89380 -0.00005 0.00035 -0.00011 0.00024 1.89404 A101 1.92088 -0.00001 0.00016 -0.00005 0.00010 1.92099 A102 1.89402 -0.00001 0.00014 0.00000 0.00015 1.89417 A103 2.07265 -0.00022 -0.00034 -0.00050 -0.00084 2.07182 A104 1.92972 0.00007 -0.00062 0.00019 -0.00043 1.92930 A105 1.87937 -0.00007 -0.00137 0.00009 -0.00128 1.87809 A106 1.93030 0.00001 0.00099 0.00003 0.00102 1.93132 A107 1.91560 -0.00011 0.00052 -0.00048 0.00004 1.91564 A108 1.90991 0.00003 0.00042 0.00004 0.00046 1.91037 A109 1.89847 0.00006 0.00005 0.00012 0.00017 1.89863 A110 3.23101 0.00063 -0.00049 0.00007 -0.00042 3.23059 A111 3.16031 0.00006 -0.00176 0.00016 -0.00160 3.15871 A112 2.86441 -0.00021 0.00129 -0.00000 0.00129 2.86570 A113 3.12456 0.00046 -0.00049 -0.00035 -0.00083 3.12373 D1 0.57938 -0.00003 -0.03951 0.00010 -0.03941 0.53996 D2 2.93877 -0.00035 -0.03769 0.00097 -0.03672 2.90205 D3 -1.49894 -0.00006 -0.04119 0.00047 -0.04072 -1.53966 D4 -0.39704 0.00018 -0.05475 0.00156 -0.05318 -0.45022 D5 -2.70359 -0.00007 -0.05557 0.00164 -0.05393 -2.75752 D6 1.70437 0.00031 -0.05414 0.00148 -0.05266 1.65171 D7 0.79962 0.00041 -0.03708 0.00024 -0.03684 0.76278 D8 -1.27364 -0.00090 -0.03893 0.00002 -0.03891 -1.31256 D9 2.91701 -0.00040 -0.03268 0.00028 -0.03240 2.88461 D10 -3.06200 0.00017 0.01127 -0.00217 0.00911 -3.05289 D11 -1.04895 0.00022 0.01471 -0.00215 0.01269 -1.03626 D12 1.12295 -0.00030 0.01691 -0.00252 0.01428 1.13723 D13 -0.94360 -0.00034 0.01433 -0.00203 0.01228 -0.93132 D14 1.06944 -0.00029 0.01776 -0.00202 0.01587 1.08531 D15 -3.04184 -0.00081 0.01996 -0.00238 0.01745 -3.02439 D16 1.10482 0.00044 0.01444 -0.00177 0.01265 1.11747 D17 3.11786 0.00048 0.01787 -0.00176 0.01623 3.13410 D18 -0.99342 -0.00004 0.02007 -0.00212 0.01782 -0.97560 D19 2.21226 -0.00197 0.02634 -0.00168 0.02470 2.23696 D20 -2.06675 -0.00101 0.02913 -0.00171 0.02749 -2.03926 D21 -0.07163 -0.00063 0.02977 -0.00170 0.02806 -0.04358 D22 0.15008 0.00127 -0.05533 0.00125 -0.05414 0.09594 D23 -1.95718 0.00224 -0.05059 0.00055 -0.05003 -2.00720 D24 2.30156 0.00146 -0.05902 0.00147 -0.05751 2.24405 D25 -1.93195 -0.00007 -0.05135 0.00101 -0.05044 -1.98238 D26 2.24399 0.00090 -0.04661 0.00031 -0.04633 2.19766 D27 0.21954 0.00012 -0.05503 0.00123 -0.05381 0.16573 D28 2.36763 -0.00057 -0.05517 0.00113 -0.05407 2.31356 D29 0.26038 0.00040 -0.05043 0.00043 -0.04996 0.21042 D30 -1.76407 -0.00038 -0.05886 0.00135 -0.05744 -1.82151 D31 2.06631 0.00075 0.00582 0.00220 0.00801 2.07431 D32 -2.22593 0.00192 0.00498 0.00170 0.00670 -2.21923 D33 -0.15138 0.00046 0.00381 0.00227 0.00614 -0.14524 D34 0.92438 -0.00137 -0.02170 0.00169 -0.02008 0.90430 D35 -1.89763 -0.00115 -0.04628 -0.00059 -0.04698 -1.94461 D36 2.99269 -0.00079 -0.02179 0.00132 -0.02044 2.97225 D37 0.17068 -0.00057 -0.04637 -0.00096 -0.04734 0.12334 D38 -1.12360 -0.00047 -0.02404 0.00144 -0.02251 -1.14612 D39 2.33757 -0.00025 -0.04863 -0.00085 -0.04941 2.28816 D40 0.31172 -0.00002 -0.03589 -0.00197 -0.03792 0.27380 D41 -1.77755 0.00090 -0.04311 -0.00255 -0.04563 -1.82319 D42 2.39649 0.00096 -0.03816 -0.00269 -0.04094 2.35555 D43 -1.88051 -0.00100 -0.03807 -0.00188 -0.03993 -1.92044 D44 2.31340 -0.00008 -0.04528 -0.00246 -0.04765 2.26575 D45 0.20426 -0.00002 -0.04033 -0.00260 -0.04295 0.16130 D46 2.32869 -0.00266 -0.03478 -0.00195 -0.03675 2.29194 D47 0.23941 -0.00174 -0.04199 -0.00253 -0.04446 0.19495 D48 -1.86973 -0.00168 -0.03704 -0.00267 -0.03977 -1.90950 D49 0.08469 -0.00061 -0.01395 -0.00129 -0.01518 0.06951 D50 -2.92356 -0.00049 -0.02023 -0.00057 -0.02073 -2.94429 D51 2.98094 0.00015 0.00581 0.00048 0.00627 2.98721 D52 -0.02731 0.00028 -0.00047 0.00120 0.00072 -0.02659 D53 2.86500 -0.00091 0.02189 0.00092 0.02286 2.88786 D54 -0.26117 -0.00090 0.02003 0.00117 0.02125 -0.23992 D55 0.01650 0.00006 -0.00041 -0.00114 -0.00155 0.01496 D56 -3.10966 0.00008 -0.00227 -0.00089 -0.00316 -3.11282 D57 0.02597 -0.00052 0.00114 -0.00072 0.00043 0.02640 D58 3.01655 -0.00005 0.00355 -0.00135 0.00221 3.01877 D59 -2.97635 -0.00040 -0.00517 0.00001 -0.00515 -2.98150 D60 0.01423 0.00006 -0.00276 -0.00062 -0.00336 0.01087 D61 2.97186 0.00010 0.00634 -0.00003 0.00631 2.97817 D62 -0.01453 0.00055 -0.00137 -0.00003 -0.00141 -0.01594 D63 0.03777 0.00028 0.00225 0.00070 0.00296 0.04074 D64 -2.94862 0.00073 -0.00546 0.00070 -0.00476 -2.95338 D65 0.87499 -0.00062 -0.00417 0.00093 -0.00323 0.87176 D66 -2.28805 -0.00019 -0.00413 0.00055 -0.00358 -2.29163 D67 -2.48695 -0.00056 -0.00010 0.00014 0.00004 -2.48691 D68 0.63319 -0.00013 -0.00006 -0.00024 -0.00030 0.63289 D69 -1.93057 -0.00019 -0.00831 0.00004 -0.00828 -1.93884 D70 -0.01159 -0.00020 -0.00675 0.00061 -0.00613 -0.01772 D71 2.00150 -0.00038 -0.00796 -0.00022 -0.00817 1.99332 D72 0.85176 -0.00052 -0.00337 -0.00063 -0.00401 0.84775 D73 2.77074 -0.00052 -0.00180 -0.00006 -0.00186 2.76888 D74 -1.49936 -0.00070 -0.00302 -0.00089 -0.00390 -1.50327 D75 -0.00947 0.00034 -0.00411 -0.00064 -0.00476 -0.01423 D76 -3.10955 0.00045 -0.00486 -0.00035 -0.00522 -3.11477 D77 2.96279 -0.00016 0.00437 -0.00065 0.00372 2.96651 D78 -0.13729 -0.00005 0.00362 -0.00036 0.00325 -0.13404 D79 -0.00134 -0.00038 0.00111 0.00073 0.00184 0.00050 D80 3.12475 -0.00039 0.00296 0.00049 0.00345 3.12821 D81 -3.00951 -0.00001 -0.00564 0.00074 -0.00490 -3.01441 D82 0.11658 -0.00002 -0.00379 0.00049 -0.00329 0.11330 D83 -3.08154 -0.00003 0.00262 -0.00168 0.00095 -3.08059 D84 0.09314 0.00010 -0.00243 0.00005 -0.00238 0.09076 D85 0.09717 0.00007 0.00194 -0.00143 0.00051 0.09768 D86 -3.01134 0.00020 -0.00311 0.00030 -0.00282 -3.01416 D87 -3.11711 -0.00004 -0.00066 0.00007 -0.00059 -3.11770 D88 -0.00640 -0.00003 0.00095 0.00020 0.00115 -0.00526 D89 0.05946 0.00010 -0.00600 0.00190 -0.00411 0.05535 D90 -3.11303 0.00011 -0.00440 0.00203 -0.00237 -3.11539 D91 -2.99749 0.00017 -0.00909 0.00284 -0.00628 -3.00377 D92 -0.43682 -0.00004 0.01768 -0.00014 0.01758 -0.41925 D93 0.17379 0.00015 -0.01063 0.00272 -0.00795 0.16584 D94 2.73446 -0.00006 0.01613 -0.00026 0.01591 2.75036 D95 -0.03492 -0.00006 -0.00048 -0.00011 -0.00058 -0.03550 D96 3.07510 -0.00004 0.00116 0.00003 0.00119 3.07629 D97 3.10222 0.00007 0.00416 -0.00053 0.00364 3.10585 D98 -0.02082 0.00009 0.00195 -0.00023 0.00171 -0.01911 D99 -0.33886 0.00003 0.05166 0.00081 0.05248 -0.28638 D100 1.74018 -0.00034 0.05573 0.00140 0.05707 1.79725 D101 -2.44946 -0.00038 0.05248 0.00160 0.05412 -2.39533 D102 -2.42498 0.00052 0.05624 0.00021 0.05654 -2.36844 D103 -0.34594 0.00014 0.06031 0.00081 0.06113 -0.28481 D104 1.74760 0.00010 0.05706 0.00101 0.05819 1.80579 D105 1.73056 0.00029 0.05956 0.00032 0.05987 1.79043 D106 -2.47359 -0.00008 0.06362 0.00092 0.06446 -2.40913 D107 -0.38004 -0.00012 0.06037 0.00112 0.06152 -0.31853 D108 -1.10772 -0.00043 0.01389 -0.00193 0.01167 -1.09605 D109 1.04195 0.00012 0.00922 -0.00177 0.00745 1.04940 D110 -3.09614 0.00024 0.00470 -0.00181 0.00318 -3.09295 D111 1.75496 0.00003 0.01295 0.00039 0.01334 1.76830 D112 -0.55784 0.00004 0.01273 0.00026 0.01299 -0.54485 D113 -2.54732 0.00004 0.01531 0.00040 0.01572 -2.53160 D114 0.19804 0.00017 -0.00467 -0.00003 -0.00470 0.19334 D115 2.32939 0.00012 -0.00596 0.00030 -0.00567 2.32373 D116 -1.88119 0.00008 -0.00407 -0.00007 -0.00415 -1.88534 D117 3.06096 -0.00002 -0.00340 -0.00006 -0.00346 3.05749 D118 -1.09087 -0.00007 -0.00470 0.00027 -0.00443 -1.09530 D119 0.98174 -0.00011 -0.00281 -0.00011 -0.00292 0.97882 D120 -2.67196 -0.00008 -0.00402 -0.00161 -0.00563 -2.67759 D121 -0.59675 -0.00004 -0.00407 -0.00152 -0.00559 -0.60234 D122 1.47568 -0.00007 -0.00241 -0.00210 -0.00451 1.47117 D123 -0.54978 0.00001 -0.00509 -0.00142 -0.00652 -0.55630 D124 1.52543 0.00004 -0.00515 -0.00133 -0.00648 1.51895 D125 -2.68533 0.00001 -0.00348 -0.00192 -0.00540 -2.69073 D126 1.52879 -0.00003 -0.00375 -0.00173 -0.00547 1.52331 D127 -2.67919 0.00001 -0.00380 -0.00164 -0.00544 -2.68463 D128 -0.60676 -0.00002 -0.00213 -0.00222 -0.00436 -0.61112 D129 -2.87932 -0.00005 0.00062 -0.00172 -0.00110 -2.88042 D130 -0.79784 -0.00017 0.00066 -0.00153 -0.00087 -0.79871 D131 1.27739 -0.00011 0.00178 -0.00209 -0.00031 1.27708 D132 0.53946 0.00016 -0.00067 -0.00172 -0.00239 0.53707 D133 2.62093 0.00005 -0.00064 -0.00153 -0.00216 2.61877 D134 -1.58702 0.00010 0.00049 -0.00209 -0.00160 -1.58862 D135 -2.90220 0.00058 -0.00505 -0.00084 -0.00589 -2.90809 D136 -0.91250 0.00067 -0.00341 -0.00021 -0.00362 -0.91611 D137 1.15280 0.00067 -0.00483 -0.00098 -0.00581 1.14699 D138 0.25642 0.00011 -0.00457 -0.00049 -0.00506 0.25136 D139 2.24613 0.00020 -0.00292 0.00014 -0.00278 2.24334 D140 -1.97176 0.00021 -0.00435 -0.00064 -0.00498 -1.97675 D141 -2.18556 -0.00005 0.03143 -0.00017 0.03125 -2.15431 D142 -0.25099 -0.00005 0.03201 -0.00025 0.03176 -0.21922 D143 2.19579 0.00003 0.03122 -0.00006 0.03117 2.22696 D144 2.73336 0.00001 -0.03009 -0.00011 -0.03020 2.70316 D145 -1.48285 -0.00001 -0.03004 -0.00015 -0.03019 -1.51304 D146 0.62913 0.00000 -0.03094 -0.00013 -0.03107 0.59806 D147 0.48661 0.00007 0.04001 0.00040 0.04041 0.52702 D148 2.57928 -0.00006 0.03944 -0.00002 0.03942 2.61870 D149 -1.63170 -0.00002 0.03923 0.00020 0.03943 -1.59227 Item Value Threshold Converged? Maximum Force 0.004666 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.248927 0.001800 NO RMS Displacement 0.076959 0.001200 NO Predicted change in Energy=-2.175468D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:49:25 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.068750 14.256241 -0.184227 2 8 0 21.308440 13.877300 -0.904032 3 8 0 19.610286 13.565713 1.113566 4 8 0 20.009238 15.874086 0.178860 5 6 0 20.676582 16.789747 -0.743725 6 1 0 20.438632 16.494235 -1.770171 7 1 0 21.759169 16.729591 -0.601815 8 6 0 20.285015 18.246458 -0.546628 9 1 0 20.781340 18.797361 -1.353386 10 8 0 18.845961 18.454577 -0.723515 11 6 0 18.278686 19.134034 0.353498 12 1 0 17.836306 20.086399 0.046405 13 7 0 17.119325 18.286133 0.804414 14 6 0 17.338371 16.976005 1.056215 15 1 0 18.333890 16.543572 1.002436 16 7 0 16.209868 16.295959 1.209464 17 6 0 15.185872 17.215036 1.012637 18 6 0 13.778883 17.046487 0.877768 19 8 0 13.108156 16.005930 0.890663 20 7 0 13.149192 18.292138 0.656433 21 1 0 12.136950 18.243543 0.607727 22 6 0 13.799792 19.497997 0.477938 23 7 0 13.025277 20.603207 0.304737 24 1 0 13.527834 21.444175 0.053319 25 1 0 12.082175 20.523355 -0.046915 26 7 0 15.108755 19.621121 0.500841 27 6 0 15.758353 18.468627 0.757923 28 6 0 20.675864 18.936540 0.791661 29 1 0 21.292647 18.263712 1.397389 30 6 0 19.332677 19.254199 1.471418 31 1 0 19.114276 18.543994 2.276172 32 1 0 19.363857 20.256551 1.901872 33 8 0 21.346063 20.151296 0.571785 34 78 0 16.436065 14.261549 1.370285 35 7 0 17.891929 14.555354 2.829279 36 7 0 14.938273 13.989358 -0.065394 37 7 0 17.182266 12.309480 1.244394 38 1 0 16.865053 11.783319 0.430021 39 1 0 18.210481 12.535994 1.100159 40 1 0 17.066056 11.709808 2.062312 41 1 0 14.569362 13.039058 -0.110766 42 1 0 14.155311 14.621357 0.186627 43 1 0 15.282607 14.234943 -0.995870 44 1 0 17.942643 15.518139 3.164226 45 1 0 17.763942 13.961581 3.649612 46 1 0 18.791876 14.292180 2.320376 47 15 0 22.838379 19.981992 -0.252388 48 8 0 22.599588 20.360317 -1.686988 49 8 0 23.371297 18.639566 0.161646 50 8 0 23.610179 21.198272 0.544398 51 6 0 24.179487 22.262573 -0.205185 52 1 0 24.225986 23.139213 0.451757 53 1 0 25.200354 22.012633 -0.526590 54 1 0 23.581477 22.489890 -1.092633 55 8 0 18.728069 14.056410 -1.162979 56 6 0 18.896773 14.127498 -2.584806 57 1 0 19.894044 13.783957 -2.870224 58 1 0 18.137904 13.482108 -3.041308 59 1 0 18.748016 15.154651 -2.941433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1277092 0.0610187 0.0453600 Leave Link 202 at Mon Dec 8 19:49:25 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4718.0639690422 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:49:25 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= 19306 NPrTT= 120500 LenC2= 15316 LenP2D= 50890. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.40D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 564 564 565 565 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:49:26 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:49:26 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.010609 -0.006696 0.028369 Rot= 1.000000 0.000078 -0.000317 0.000055 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31103755264 Leave Link 401 at Mon Dec 8 19:49:27 2025, MaxMem= 4026531840 cpu: 36.0 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45960422860 DIIS: error= 2.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45960422860 IErMin= 1 ErrMin= 2.39D-03 ErrMax= 2.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-03 BMatP= 9.44D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.958 Goal= None Shift= 0.000 GapD= 1.958 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.83D-04 MaxDP=1.06D-02 OVMax= 1.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.83D-04 CP: 1.00D+00 E= -2465.47423311411 Delta-E= -0.014628885514 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47423311411 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 9.44D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.537D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.535D-01 0.105D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=2.01D-03 DE=-1.46D-02 OVMax= 2.82D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.22D-05 CP: 1.00D+00 1.07D+00 E= -2465.47429391044 Delta-E= -0.000060796325 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47429391044 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.19D-04 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.379D-01 0.608D+00 0.430D+00 Coeff-En: 0.000D+00 0.327D+00 0.673D+00 Coeff: -0.123D-01 0.418D+00 0.594D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=2.40D-03 DE=-6.08D-05 OVMax= 3.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 1.09D+00 3.37D-01 E= -2465.47435457907 Delta-E= -0.000060668633 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47435457907 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-05 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.104D-01 0.139D+00 0.411D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: -0.103D-01 0.138D+00 0.411D+00 0.461D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.14D-03 DE=-6.07D-05 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.04D-06 CP: 1.00D+00 1.09D+00 6.04D-01 5.47D-01 E= -2465.47442216395 Delta-E= -0.000067584878 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47442216395 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 8.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.209D-01 0.212D+00 0.290D+00 0.480D+00 Coeff: -0.239D-02 0.209D-01 0.212D+00 0.290D+00 0.480D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=1.92D-04 DE=-6.76D-05 OVMax= 3.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.09D+00 6.14D-01 6.08D-01 6.67D-01 E= -2465.47442430623 Delta-E= -0.000002142280 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47442430623 IErMin= 6 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-04-0.846D-02 0.540D-01 0.878D-01 0.238D+00 0.628D+00 Coeff: 0.967D-04-0.846D-02 0.540D-01 0.878D-01 0.238D+00 0.628D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=7.78D-05 DE=-2.14D-06 OVMax= 1.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.80D-07 CP: 1.00D+00 1.09D+00 6.21D-01 6.21D-01 7.19D-01 CP: 7.84D-01 E= -2465.47442442433 Delta-E= -0.000000118102 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47442442433 IErMin= 7 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.807D-02 0.101D-01 0.227D-01 0.953D-01 0.395D+00 Coeff-Com: 0.485D+00 Coeff: 0.338D-03-0.807D-02 0.101D-01 0.227D-01 0.953D-01 0.395D+00 Coeff: 0.485D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=3.69D-05 DE=-1.18D-07 OVMax= 6.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.09D+00 6.21D-01 6.25D-01 7.33D-01 CP: 8.88D-01 7.52D-01 E= -2465.47442445926 Delta-E= -0.000000034926 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47442445926 IErMin= 8 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.302D-02-0.378D-02-0.272D-02 0.119D-01 0.112D+00 Coeff-Com: 0.274D+00 0.611D+00 Coeff: 0.172D-03-0.302D-02-0.378D-02-0.272D-02 0.119D-01 0.112D+00 Coeff: 0.274D+00 0.611D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.42D-05 DE=-3.49D-08 OVMax= 2.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 6.22D-01 6.27D-01 7.44D-01 CP: 9.17D-01 8.64D-01 8.12D-01 E= -2465.47442446374 Delta-E= -0.000000004480 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47442446374 IErMin= 9 ErrMin= 8.35D-07 ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-10 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.270D-04-0.435D-02-0.640D-02-0.134D-01-0.184D-01 Coeff-Com: 0.583D-01 0.368D+00 0.617D+00 Coeff: 0.318D-04-0.270D-04-0.435D-02-0.640D-02-0.134D-01-0.184D-01 Coeff: 0.583D-01 0.368D+00 0.617D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=7.53D-06 DE=-4.48D-09 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.09D+00 6.22D-01 6.28D-01 7.48D-01 CP: 9.32D-01 9.05D-01 9.46D-01 7.58D-01 E= -2465.47442446453 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47442446453 IErMin=10 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 8.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05 0.406D-03-0.215D-02-0.354D-02-0.969D-02-0.260D-01 Coeff-Com: -0.227D-02 0.138D+00 0.364D+00 0.541D+00 Coeff: -0.406D-05 0.406D-03-0.215D-02-0.354D-02-0.969D-02-0.260D-01 Coeff: -0.227D-02 0.138D+00 0.364D+00 0.541D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.09D-06 DE=-7.97D-10 OVMax= 4.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.09D+00 6.23D-01 6.28D-01 7.48D-01 CP: 9.36D-01 9.20D-01 9.67D-01 8.39D-01 6.89D-01 E= -2465.47442446499 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47442446499 IErMin=11 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-05 0.242D-03-0.590D-03-0.109D-02-0.362D-02-0.124D-01 Coeff-Com: -0.103D-01 0.249D-01 0.120D+00 0.317D+00 0.566D+00 Coeff: -0.710D-05 0.242D-03-0.590D-03-0.109D-02-0.362D-02-0.124D-01 Coeff: -0.103D-01 0.249D-01 0.120D+00 0.317D+00 0.566D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=8.84D-07 DE=-4.52D-10 OVMax= 1.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.61D-09 CP: 1.00D+00 1.09D+00 6.23D-01 6.28D-01 7.49D-01 CP: 9.38D-01 9.23D-01 9.79D-01 8.47D-01 7.72D-01 CP: 6.91D-01 E= -2465.47442446471 Delta-E= 0.000000000278 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.47442446499 IErMin=12 ErrMin= 6.07D-08 ErrMax= 6.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-05 0.899D-04-0.920D-04-0.216D-03-0.932D-03-0.399D-02 Coeff-Com: -0.554D-02-0.228D-02 0.261D-01 0.120D+00 0.327D+00 0.540D+00 Coeff: -0.355D-05 0.899D-04-0.920D-04-0.216D-03-0.932D-03-0.399D-02 Coeff: -0.554D-02-0.228D-02 0.261D-01 0.120D+00 0.327D+00 0.540D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=3.77D-07 DE= 2.78D-10 OVMax= 4.52D-07 SCF Done: E(RB3LYP) = -2465.47442446 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0386 KE= 2.373829237509D+03 PE=-1.520495344504D+04 EE= 5.647585814029D+03 Leave Link 502 at Mon Dec 8 19:50:02 2025, MaxMem= 4026531840 cpu: 815.8 elap: 34.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:50:02 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= 19306 NPrTT= 120500 LenC2= 15316 LenP2D= 50890. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:50:02 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:50:02 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:50:11 2025, MaxMem= 4026531840 cpu: 222.6 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27481592D+01-3.62360039D+00 1.98687762D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001276103 -0.000575022 -0.000614112 2 8 -0.000142304 0.000095135 -0.000122264 3 8 -0.000315037 -0.000296299 0.001630534 4 8 -0.000411993 0.000525263 0.000024624 5 6 0.000100953 -0.000348177 -0.000199415 6 1 -0.000200214 0.000035241 0.000129023 7 1 -0.000015094 0.000054149 0.000054315 8 6 0.000170887 0.000798536 0.000198648 9 1 -0.000009160 -0.000054840 -0.000064883 10 8 0.000335840 0.000500521 0.000022355 11 6 -0.000110175 0.000307525 0.000527011 12 1 0.000008276 -0.000034695 -0.000034259 13 7 -0.000064077 -0.001290356 -0.000933532 14 6 -0.000186136 0.000092649 0.000085621 15 1 0.000279061 -0.000315957 -0.000102504 16 7 -0.000564260 -0.000347385 0.000555987 17 6 0.000188590 0.000311830 -0.000138532 18 6 0.000119519 -0.000201277 -0.000037520 19 8 0.000069615 -0.000020560 -0.000002490 20 7 -0.000034091 0.000208668 0.000165668 21 1 -0.000004030 -0.000061281 -0.000144161 22 6 -0.000004575 -0.000329394 -0.000210325 23 7 -0.000122310 0.000309498 0.000631450 24 1 0.000034162 -0.000009004 -0.000282545 25 1 -0.000021823 -0.000047078 -0.000176666 26 7 0.000059246 0.000094328 0.000029124 27 6 0.000290258 0.000405693 0.000256391 28 6 0.000255408 -0.001033156 0.000650667 29 1 0.000013926 0.000064652 -0.000038513 30 6 -0.000388260 0.000234707 -0.000574297 31 1 0.000056445 0.000019283 0.000000073 32 1 -0.000046116 0.000043409 -0.000063887 33 8 0.000422013 0.000174293 -0.000304568 34 78 0.000240969 0.000094099 0.000067083 35 7 0.000797477 0.000548588 -0.000693784 36 7 -0.000216964 -0.000326567 -0.000568652 37 7 0.001008216 0.000211798 -0.000451388 38 1 -0.000014627 0.000105538 0.000056045 39 1 -0.000660831 -0.000123378 0.000038853 40 1 0.000102438 -0.000023801 0.000066932 41 1 0.000137646 0.000055907 0.000098081 42 1 -0.000056077 0.000130364 0.000235814 43 1 -0.000061925 0.000016880 0.000044333 44 1 -0.000116111 -0.000049350 -0.000169219 45 1 0.000205231 -0.000111234 -0.000055410 46 1 -0.000018458 -0.000209796 -0.000012867 47 15 -0.000594014 -0.000392550 -0.000322450 48 8 0.000017734 -0.000027981 0.000073839 49 8 0.000015241 0.000034672 -0.000001342 50 8 0.000291082 0.000652643 0.000412945 51 6 -0.000059324 -0.000132901 0.000006918 52 1 0.000039365 0.000052296 0.000006787 53 1 0.000036438 0.000025639 -0.000002270 54 1 -0.000009476 0.000006926 -0.000011745 55 8 0.000119556 0.000382141 0.000097015 56 6 0.000071456 0.000254351 0.000261092 57 1 0.000063378 -0.000168597 -0.000155348 58 1 0.000113346 -0.000122046 -0.000016788 59 1 0.000059793 -0.000194541 0.000078509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630534 RMS 0.000340061 Leave Link 716 at Mon Dec 8 19:50:11 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 0.007462278 RMS 0.001152629 Search for a local minimum. Step number 62 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11526D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 60 61 62 DE= -3.75D-05 DEPred=-2.18D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.0160D+00 1.0231D+00 Trust test= 1.72D+00 RLast= 3.41D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00113 0.00149 0.00234 0.00319 Eigenvalues --- 0.00572 0.00632 0.00687 0.00875 0.01055 Eigenvalues --- 0.01230 0.01293 0.01315 0.01435 0.01671 Eigenvalues --- 0.01788 0.01860 0.01976 0.02142 0.02196 Eigenvalues --- 0.02297 0.02393 0.02493 0.02741 0.02848 Eigenvalues --- 0.03031 0.03109 0.03173 0.03370 0.03396 Eigenvalues --- 0.03533 0.03677 0.03889 0.03918 0.04255 Eigenvalues --- 0.04451 0.04510 0.04795 0.05146 0.05419 Eigenvalues --- 0.05608 0.05786 0.05920 0.06134 0.06523 Eigenvalues --- 0.06674 0.07107 0.07182 0.07480 0.07823 Eigenvalues --- 0.08235 0.09186 0.09811 0.09930 0.10211 Eigenvalues --- 0.10330 0.10786 0.11645 0.11841 0.12240 Eigenvalues --- 0.12743 0.13339 0.13655 0.13992 0.14415 Eigenvalues --- 0.15001 0.15227 0.15287 0.15453 0.15710 Eigenvalues --- 0.15756 0.15872 0.15914 0.15964 0.15974 Eigenvalues --- 0.15994 0.16003 0.16019 0.16037 0.16084 Eigenvalues --- 0.16190 0.16418 0.16530 0.16664 0.16862 Eigenvalues --- 0.17158 0.17604 0.17825 0.19402 0.19545 Eigenvalues --- 0.19789 0.20250 0.20942 0.21079 0.21579 Eigenvalues --- 0.22373 0.23568 0.23754 0.24172 0.24487 Eigenvalues --- 0.24892 0.24920 0.24954 0.25127 0.25333 Eigenvalues --- 0.25449 0.25632 0.27477 0.27688 0.28368 Eigenvalues --- 0.28904 0.29120 0.30255 0.31708 0.32768 Eigenvalues --- 0.33344 0.33510 0.33918 0.34181 0.34215 Eigenvalues --- 0.34236 0.34346 0.34366 0.34428 0.34472 Eigenvalues --- 0.34559 0.34603 0.34681 0.34772 0.34985 Eigenvalues --- 0.35199 0.35777 0.36271 0.36879 0.37993 Eigenvalues --- 0.39638 0.40615 0.41220 0.41741 0.42741 Eigenvalues --- 0.43078 0.43306 0.43465 0.43482 0.43624 Eigenvalues --- 0.43646 0.43740 0.43945 0.44075 0.44299 Eigenvalues --- 0.44602 0.45681 0.47234 0.49205 0.49775 Eigenvalues --- 0.50942 0.51598 0.54049 0.54495 0.60213 Eigenvalues --- 0.60899 0.62835 0.65389 0.66442 0.66771 Eigenvalues --- 0.69463 0.77598 0.92353 1.66442 3.16202 Eigenvalues --- 19.91525 RFO step: Lambda=-4.52661299D-05 EMin= 2.25363837D-04 Quartic linear search produced a step of 0.30894. Iteration 1 RMS(Cart)= 0.04617255 RMS(Int)= 0.00033721 Iteration 2 RMS(Cart)= 0.00106726 RMS(Int)= 0.00004701 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004701 ITry= 1 IFail=0 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 -0.00008 -0.00011 -0.00012 -0.00023 2.80176 R2 2.90998 0.00160 0.00005 0.00087 0.00092 2.91091 R3 3.13535 0.00031 0.00028 0.00142 0.00170 3.13705 R4 3.15947 -0.00051 -0.00024 -0.00227 -0.00251 3.15696 R5 2.76116 0.00159 0.00029 0.00058 0.00088 2.76204 R6 2.06797 -0.00009 -0.00020 -0.00017 -0.00037 2.06760 R7 2.06642 -0.00001 0.00003 0.00009 0.00012 2.06654 R8 2.87473 -0.00028 0.00001 0.00027 0.00028 2.87501 R9 2.07069 0.00002 -0.00002 0.00005 0.00003 2.07072 R10 2.76797 -0.00115 0.00010 -0.00015 0.00000 2.76797 R11 2.93972 -0.00006 0.00050 0.00032 0.00075 2.94047 R12 2.63440 -0.00170 -0.00025 -0.00030 -0.00045 2.63395 R13 2.06751 -0.00002 0.00011 0.00008 0.00019 2.06770 R14 2.84489 -0.00107 -0.00010 -0.00035 -0.00045 2.84444 R15 2.91231 -0.00036 0.00059 0.00081 0.00143 2.91374 R16 2.55485 -0.00137 -0.00003 -0.00032 -0.00034 2.55451 R17 2.59637 -0.00001 -0.00011 -0.00000 -0.00010 2.59627 R18 2.05359 0.00039 0.00018 0.00025 0.00043 2.05403 R19 2.50662 -0.00229 0.00002 0.00015 0.00017 2.50679 R20 2.62666 0.00066 -0.00004 -0.00045 -0.00050 2.62616 R21 3.88009 -0.00023 0.00023 0.00000 0.00023 3.88032 R22 2.68993 -0.00025 0.00010 0.00014 0.00025 2.69018 R23 2.64838 0.00130 0.00000 -0.00005 -0.00005 2.64833 R24 2.33960 -0.00002 -0.00011 -0.00035 -0.00046 2.33914 R25 2.67057 0.00025 0.00009 0.00028 0.00038 2.67094 R26 1.91727 0.00001 -0.00002 -0.00004 -0.00006 1.91721 R27 2.61113 0.00021 0.00005 0.00015 0.00020 2.61133 R28 2.57125 0.00025 -0.00032 -0.00021 -0.00053 2.57072 R29 2.48488 0.00025 -0.00002 -0.00005 -0.00007 2.48481 R30 1.91134 0.00008 -0.00017 -0.00022 -0.00039 1.91095 R31 1.90804 0.00008 -0.00019 -0.00024 -0.00043 1.90761 R32 2.54680 -0.00007 0.00012 0.00020 0.00033 2.54712 R33 2.07011 -0.00005 0.00006 0.00005 0.00010 2.07022 R34 2.90743 -0.00003 0.00080 0.00094 0.00165 2.90908 R35 2.65447 0.00044 -0.00012 -0.00003 -0.00016 2.65432 R36 2.06985 -0.00002 -0.00002 -0.00018 -0.00020 2.06965 R37 2.06229 0.00001 0.00000 0.00004 0.00005 2.06233 R38 3.23741 -0.00033 0.00004 -0.00056 -0.00053 3.23688 R39 3.93432 -0.00002 0.00008 -0.00034 -0.00026 3.93406 R40 3.95429 0.00029 -0.00024 0.00065 0.00041 3.95470 R41 3.95637 -0.00002 -0.00014 0.00011 -0.00003 3.95634 R42 1.92874 -0.00011 0.00004 0.00007 0.00011 1.92885 R43 1.92890 -0.00001 0.00001 0.00008 0.00009 1.92899 R44 2.01603 0.00004 0.00003 0.00147 0.00150 2.01754 R45 1.92828 -0.00011 0.00006 0.00010 0.00016 1.92845 R46 1.96019 0.00018 -0.00012 -0.00016 -0.00028 1.95992 R47 1.93146 -0.00006 -0.00000 -0.00003 -0.00003 1.93143 R48 1.92777 -0.00009 0.00003 0.00002 0.00005 1.92782 R49 2.00822 -0.00067 0.00080 0.00107 0.00188 2.01010 R50 1.92910 0.00005 -0.00000 -0.00001 -0.00001 1.92909 R51 2.83977 -0.00008 -0.00018 -0.00019 -0.00037 2.83940 R52 2.83933 -0.00003 0.00024 0.00034 0.00058 2.83991 R53 3.11081 0.00079 -0.00048 -0.00019 -0.00067 3.11014 R54 2.68496 -0.00004 0.00005 0.00000 0.00005 2.68500 R55 2.07202 0.00005 0.00003 0.00006 0.00009 2.07210 R56 2.07693 0.00003 -0.00003 -0.00002 -0.00004 2.07688 R57 2.06737 0.00001 -0.00007 -0.00004 -0.00010 2.06727 R58 2.70904 -0.00014 -0.00009 0.00023 0.00014 2.70918 R59 2.06494 0.00015 0.00004 -0.00001 0.00003 2.06497 R60 2.07078 0.00000 -0.00010 -0.00025 -0.00036 2.07043 R61 2.07384 -0.00021 0.00012 0.00013 0.00025 2.07410 A1 2.14533 0.00021 0.00069 0.00004 0.00073 2.14606 A2 1.96647 0.00019 -0.00004 -0.00039 -0.00042 1.96604 A3 1.93446 -0.00028 0.00030 0.00142 0.00173 1.93618 A4 1.81538 -0.00093 -0.00007 -0.00029 -0.00036 1.81502 A5 1.77321 0.00056 -0.00116 0.00002 -0.00114 1.77207 A6 1.78840 0.00029 0.00010 -0.00101 -0.00091 1.78749 A7 2.04487 0.00715 0.00134 0.00040 0.00173 2.04660 A8 1.90044 0.00240 0.00074 0.00017 0.00092 1.90136 A9 1.91320 0.00217 0.00046 0.00024 0.00069 1.91389 A10 1.98310 -0.00746 -0.00151 -0.00117 -0.00268 1.98042 A11 1.89879 -0.00053 -0.00006 0.00036 0.00031 1.89909 A12 1.90090 0.00163 0.00144 0.00222 0.00367 1.90457 A13 1.86575 0.00196 -0.00105 -0.00179 -0.00285 1.86290 A14 1.84362 0.00243 0.00032 0.00035 0.00061 1.84423 A15 1.95336 -0.00241 0.00012 -0.00002 0.00020 1.95355 A16 2.06187 -0.00148 -0.00160 -0.00113 -0.00264 2.05923 A17 1.85945 -0.00006 0.00073 0.00089 0.00166 1.86111 A18 1.87189 -0.00018 -0.00064 -0.00078 -0.00139 1.87049 A19 1.86262 0.00186 0.00123 0.00084 0.00186 1.86449 A20 1.95599 -0.00126 0.00062 0.00092 0.00131 1.95730 A21 1.95190 0.00113 0.00000 -0.00074 -0.00071 1.95120 A22 1.84447 -0.00367 0.00018 -0.00009 0.00014 1.84461 A23 1.89665 0.00085 0.00079 0.00125 0.00192 1.89857 A24 1.83688 0.00259 -0.00043 -0.00014 -0.00059 1.83629 A25 1.99574 -0.00088 -0.00002 -0.00066 -0.00066 1.99508 A26 1.93192 -0.00026 -0.00057 0.00037 -0.00015 1.93177 A27 2.06781 -0.00652 -0.00015 0.00043 0.00017 2.06798 A28 2.31569 0.00600 0.00165 0.00203 0.00358 2.31927 A29 1.87078 0.00049 0.00025 0.00035 0.00056 1.87135 A30 2.12330 -0.00035 -0.00017 -0.00026 -0.00045 2.12285 A31 1.96112 0.00090 -0.00019 -0.00013 -0.00029 1.96083 A32 2.19085 -0.00059 0.00058 0.00076 0.00132 2.19217 A33 1.84565 -0.00004 0.00003 -0.00020 -0.00017 1.84548 A34 2.00788 -0.00325 0.00089 0.00051 0.00139 2.00928 A35 2.41494 0.00334 -0.00079 -0.00098 -0.00178 2.41316 A36 2.29602 0.00025 0.00028 0.00001 0.00027 2.29629 A37 1.89258 -0.00031 0.00009 0.00046 0.00053 1.89311 A38 2.08571 -0.00003 -0.00007 0.00030 0.00023 2.08593 A39 2.25754 -0.00002 0.00014 -0.00001 0.00013 2.25767 A40 1.92932 -0.00011 -0.00002 -0.00030 -0.00032 1.92900 A41 2.09562 0.00012 -0.00012 0.00032 0.00019 2.09581 A42 1.99309 -0.00011 -0.00007 -0.00004 -0.00011 1.99298 A43 2.18911 0.00015 0.00011 0.00020 0.00031 2.18942 A44 2.10060 -0.00004 -0.00002 -0.00012 -0.00014 2.10047 A45 2.04574 -0.00004 0.00000 -0.00010 -0.00010 2.04564 A46 2.15098 0.00018 -0.00001 0.00016 0.00015 2.15113 A47 2.08610 -0.00014 0.00002 -0.00005 -0.00003 2.08607 A48 2.00885 -0.00006 0.00116 0.00185 0.00293 2.01178 A49 2.10805 -0.00011 0.00126 0.00181 0.00299 2.11104 A50 2.03006 -0.00001 0.00139 0.00210 0.00340 2.03346 A51 1.98566 -0.00026 -0.00011 -0.00029 -0.00040 1.98526 A52 1.85425 -0.00101 -0.00018 -0.00051 -0.00067 1.85358 A53 2.21117 0.00094 -0.00002 0.00030 0.00026 2.21142 A54 2.21768 0.00007 0.00021 0.00023 0.00043 2.21810 A55 1.92271 0.00054 -0.00118 -0.00084 -0.00191 1.92080 A56 1.82589 -0.00183 0.00129 0.00202 0.00293 1.82882 A57 1.94855 0.00054 0.00104 0.00041 0.00154 1.95009 A58 1.95417 -0.00061 -0.00119 -0.00045 -0.00152 1.95265 A59 1.92737 -0.00030 -0.00072 -0.00045 -0.00124 1.92613 A60 1.88298 0.00162 0.00092 -0.00056 0.00046 1.88345 A61 1.83431 0.00035 0.00186 0.00147 0.00295 1.83727 A62 1.92414 -0.00001 -0.00027 0.00036 0.00016 1.92430 A63 1.95765 -0.00020 -0.00071 -0.00147 -0.00206 1.95559 A64 1.94423 -0.00137 0.00122 0.00183 0.00315 1.94738 A65 1.91661 0.00115 -0.00141 -0.00187 -0.00316 1.91345 A66 1.88750 0.00006 -0.00061 -0.00027 -0.00094 1.88656 A67 1.98827 0.00075 0.00050 0.00181 0.00232 1.99059 A68 1.56290 -0.00047 0.00051 0.00031 0.00082 1.56372 A69 1.56709 0.00043 0.00003 -0.00007 -0.00004 1.56704 A70 1.49521 -0.00041 -0.00034 -0.00015 -0.00049 1.49472 A71 1.66351 0.00027 -0.00016 0.00064 0.00048 1.66399 A72 1.97996 -0.00024 0.00048 0.00036 0.00084 1.98080 A73 1.97515 0.00017 -0.00058 -0.00201 -0.00259 1.97256 A74 1.79342 -0.00006 0.00045 0.00199 0.00244 1.79586 A75 1.86630 0.00002 -0.00017 -0.00047 -0.00064 1.86566 A76 1.92552 0.00021 -0.00057 -0.00068 -0.00126 1.92426 A77 1.92372 -0.00008 0.00040 0.00091 0.00132 1.92503 A78 1.99372 -0.00017 0.00016 0.00064 0.00080 1.99452 A79 1.86956 -0.00028 0.00038 -0.00003 0.00035 1.86991 A80 1.93072 0.00016 -0.00024 0.00005 -0.00019 1.93054 A81 1.88108 0.00011 -0.00023 -0.00026 -0.00049 1.88059 A82 1.88083 0.00009 -0.00014 -0.00030 -0.00044 1.88039 A83 1.90613 0.00010 0.00007 -0.00013 -0.00006 1.90607 A84 2.00213 0.00002 0.00081 0.00058 0.00138 2.00351 A85 1.72569 -0.00002 -0.00024 0.00056 0.00033 1.72601 A86 2.04763 -0.00010 -0.00055 -0.00081 -0.00136 2.04626 A87 1.87806 0.00003 0.00046 0.00067 0.00112 1.87918 A88 1.87679 -0.00002 -0.00020 0.00001 -0.00019 1.87659 A89 1.92208 0.00011 -0.00022 -0.00093 -0.00115 1.92093 A90 1.87127 0.00005 -0.00040 -0.00040 -0.00080 1.87047 A91 1.83868 0.00004 -0.00019 0.00049 0.00030 1.83898 A92 1.67351 -0.00015 0.00114 0.00092 0.00206 1.67557 A93 2.14642 -0.00000 0.00040 0.00051 0.00091 2.14734 A94 1.92897 0.00001 0.00037 0.00025 0.00062 1.92959 A95 1.93956 0.00002 -0.00112 -0.00155 -0.00267 1.93689 A96 2.07826 -0.00007 0.00102 0.00088 0.00190 2.08016 A97 1.87528 0.00005 0.00033 0.00049 0.00082 1.87610 A98 1.93490 0.00003 -0.00051 -0.00056 -0.00106 1.93384 A99 1.94398 -0.00000 0.00003 -0.00004 -0.00002 1.94396 A100 1.89404 -0.00005 0.00007 0.00008 0.00015 1.89419 A101 1.92099 -0.00001 0.00003 -0.00004 -0.00001 1.92098 A102 1.89417 -0.00001 0.00005 0.00007 0.00012 1.89429 A103 2.07182 -0.00064 -0.00026 0.00003 -0.00023 2.07159 A104 1.92930 0.00012 -0.00013 -0.00022 -0.00035 1.92895 A105 1.87809 -0.00002 -0.00040 -0.00082 -0.00122 1.87687 A106 1.93132 0.00003 0.00032 -0.00006 0.00025 1.93157 A107 1.91564 -0.00021 0.00001 0.00054 0.00056 1.91620 A108 1.91037 0.00000 0.00014 0.00012 0.00026 1.91063 A109 1.89863 0.00007 0.00005 0.00045 0.00050 1.89914 A110 3.23059 0.00070 -0.00013 0.00057 0.00044 3.23103 A111 3.15871 -0.00014 -0.00049 0.00048 -0.00001 3.15871 A112 2.86570 -0.00027 0.00040 -0.00119 -0.00079 2.86491 A113 3.12373 0.00068 -0.00026 -0.00249 -0.00275 3.12098 D1 0.53996 0.00003 -0.01218 -0.00516 -0.01733 0.52263 D2 2.90205 -0.00032 -0.01134 -0.00566 -0.01700 2.88505 D3 -1.53966 0.00010 -0.01258 -0.00605 -0.01863 -1.55828 D4 -0.45022 0.00030 -0.01643 -0.01546 -0.03189 -0.48211 D5 -2.75752 -0.00018 -0.01666 -0.01640 -0.03306 -2.79058 D6 1.65171 0.00056 -0.01627 -0.01581 -0.03208 1.61963 D7 0.76278 0.00077 -0.01138 -0.00684 -0.01822 0.74457 D8 -1.31256 -0.00129 -0.01202 -0.00752 -0.01954 -1.33210 D9 2.88461 -0.00041 -0.01001 -0.00464 -0.01465 2.86995 D10 -3.05289 0.00018 0.00281 -0.00002 0.00279 -3.05010 D11 -1.03626 0.00032 0.00392 0.00123 0.00522 -1.03104 D12 1.13723 -0.00054 0.00441 0.00143 0.00579 1.14301 D13 -0.93132 -0.00057 0.00379 0.00103 0.00482 -0.92650 D14 1.08531 -0.00044 0.00490 0.00228 0.00725 1.09256 D15 -3.02439 -0.00129 0.00539 0.00248 0.00781 -3.01657 D16 1.11747 0.00071 0.00391 0.00164 0.00553 1.12300 D17 3.13410 0.00085 0.00502 0.00289 0.00796 -3.14112 D18 -0.97560 -0.00001 0.00550 0.00309 0.00853 -0.96707 D19 2.23696 -0.00322 0.00763 0.00689 0.01453 2.25149 D20 -2.03926 -0.00159 0.00849 0.00781 0.01633 -2.02293 D21 -0.04358 -0.00097 0.00867 0.00772 0.01637 -0.02720 D22 0.09594 0.00195 -0.01673 -0.01664 -0.03339 0.06255 D23 -2.00720 0.00345 -0.01546 -0.01684 -0.03229 -2.03949 D24 2.24405 0.00233 -0.01777 -0.01753 -0.03528 2.20877 D25 -1.98238 -0.00012 -0.01558 -0.01575 -0.03138 -2.01376 D26 2.19766 0.00138 -0.01431 -0.01595 -0.03028 2.16738 D27 0.16573 0.00025 -0.01662 -0.01664 -0.03327 0.13246 D28 2.31356 -0.00085 -0.01670 -0.01680 -0.03352 2.28005 D29 0.21042 0.00065 -0.01543 -0.01700 -0.03241 0.17801 D30 -1.82151 -0.00048 -0.01775 -0.01769 -0.03540 -1.85692 D31 2.07431 0.00101 0.00247 0.00460 0.00707 2.08138 D32 -2.21923 0.00255 0.00207 0.00403 0.00611 -2.21312 D33 -0.14524 0.00069 0.00190 0.00505 0.00698 -0.13826 D34 0.90430 -0.00219 -0.00620 -0.00722 -0.01346 0.89084 D35 -1.94461 -0.00172 -0.01451 -0.02120 -0.03577 -1.98038 D36 2.97225 -0.00139 -0.00632 -0.00817 -0.01447 2.95777 D37 0.12334 -0.00093 -0.01463 -0.02215 -0.03678 0.08655 D38 -1.14612 -0.00096 -0.00695 -0.00884 -0.01574 -1.16186 D39 2.28816 -0.00049 -0.01526 -0.02282 -0.03805 2.25011 D40 0.27380 -0.00003 -0.01172 -0.01586 -0.02760 0.24620 D41 -1.82319 0.00140 -0.01410 -0.01908 -0.03316 -1.85635 D42 2.35555 0.00146 -0.01265 -0.01800 -0.03070 2.32485 D43 -1.92044 -0.00154 -0.01234 -0.01539 -0.02771 -1.94815 D44 2.26575 -0.00011 -0.01472 -0.01861 -0.03328 2.23248 D45 0.16130 -0.00005 -0.01327 -0.01753 -0.03081 0.13049 D46 2.29194 -0.00411 -0.01135 -0.01504 -0.02640 2.26554 D47 0.19495 -0.00267 -0.01374 -0.01826 -0.03196 0.16299 D48 -1.90950 -0.00262 -0.01229 -0.01717 -0.02950 -1.93900 D49 0.06951 -0.00074 -0.00469 -0.00803 -0.01269 0.05682 D50 -2.94429 -0.00037 -0.00640 -0.01117 -0.01753 -2.96182 D51 2.98721 0.00014 0.00194 0.00293 0.00485 2.99206 D52 -0.02659 0.00050 0.00022 -0.00021 0.00001 -0.02659 D53 2.88786 -0.00137 0.00706 0.01157 0.01866 2.90652 D54 -0.23992 -0.00135 0.00657 0.01074 0.01733 -0.22259 D55 0.01496 0.00007 -0.00048 -0.00124 -0.00171 0.01324 D56 -3.11282 0.00009 -0.00098 -0.00207 -0.00304 -3.11586 D57 0.02640 -0.00088 0.00013 0.00157 0.00171 0.02810 D58 3.01877 -0.00027 0.00068 -0.00195 -0.00127 3.01750 D59 -2.98150 -0.00053 -0.00159 -0.00162 -0.00321 -2.98471 D60 0.01087 0.00009 -0.00104 -0.00515 -0.00618 0.00469 D61 2.97817 0.00017 0.00195 0.00407 0.00602 2.98419 D62 -0.01594 0.00091 -0.00044 -0.00231 -0.00275 -0.01869 D63 0.04074 0.00042 0.00091 0.00864 0.00956 0.05030 D64 -2.95338 0.00116 -0.00147 0.00227 0.00079 -2.95259 D65 0.87176 -0.00095 -0.00100 0.00331 0.00231 0.87407 D66 -2.29163 -0.00026 -0.00110 0.00077 -0.00033 -2.29196 D67 -2.48691 -0.00088 0.00001 -0.00163 -0.00162 -2.48853 D68 0.63289 -0.00020 -0.00009 -0.00417 -0.00426 0.62862 D69 -1.93884 -0.00024 -0.00256 0.00348 0.00092 -1.93792 D70 -0.01772 -0.00032 -0.00189 0.00434 0.00245 -0.01527 D71 1.99332 -0.00046 -0.00253 0.00322 0.00070 1.99402 D72 0.84775 -0.00074 -0.00124 -0.00237 -0.00361 0.84414 D73 2.76888 -0.00081 -0.00058 -0.00151 -0.00208 2.76679 D74 -1.50327 -0.00096 -0.00121 -0.00263 -0.00383 -1.50710 D75 -0.01423 0.00058 -0.00147 -0.00443 -0.00591 -0.02013 D76 -3.11477 0.00073 -0.00161 -0.00449 -0.00611 -3.12088 D77 2.96651 -0.00025 0.00115 0.00253 0.00368 2.97019 D78 -0.13404 -0.00010 0.00100 0.00248 0.00348 -0.13056 D79 0.00050 -0.00061 0.00057 0.00221 0.00278 0.00328 D80 3.12821 -0.00062 0.00107 0.00304 0.00411 3.13232 D81 -3.01441 -0.00001 -0.00151 -0.00324 -0.00475 -3.01916 D82 0.11330 -0.00002 -0.00102 -0.00241 -0.00342 0.10988 D83 -3.08059 -0.00004 0.00029 -0.00032 -0.00002 -3.08061 D84 0.09076 0.00016 -0.00074 -0.00176 -0.00250 0.08826 D85 0.09768 0.00010 0.00016 -0.00036 -0.00020 0.09748 D86 -3.01416 0.00030 -0.00087 -0.00180 -0.00268 -3.01683 D87 -3.11770 -0.00006 -0.00018 0.00044 0.00026 -3.11744 D88 -0.00526 -0.00004 0.00035 0.00061 0.00096 -0.00430 D89 0.05535 0.00014 -0.00127 -0.00109 -0.00236 0.05300 D90 -3.11539 0.00016 -0.00073 -0.00093 -0.00166 -3.11705 D91 -3.00377 0.00024 -0.00194 -0.00216 -0.00412 -3.00790 D92 -0.41925 -0.00011 0.00543 0.00920 0.01466 -0.40459 D93 0.16584 0.00022 -0.00246 -0.00232 -0.00480 0.16104 D94 2.75036 -0.00013 0.00491 0.00905 0.01398 2.76434 D95 -0.03550 -0.00009 -0.00018 -0.00011 -0.00029 -0.03579 D96 3.07629 -0.00007 0.00037 0.00005 0.00042 3.07672 D97 3.10585 0.00010 0.00112 0.00205 0.00318 3.10903 D98 -0.01911 0.00013 0.00053 0.00107 0.00159 -0.01752 D99 -0.28638 -0.00004 0.01621 0.01955 0.03576 -0.25062 D100 1.79725 -0.00057 0.01763 0.02183 0.03943 1.83668 D101 -2.39533 -0.00061 0.01672 0.02143 0.03817 -2.35716 D102 -2.36844 0.00074 0.01747 0.01956 0.03707 -2.33137 D103 -0.28481 0.00021 0.01889 0.02185 0.04074 -0.24407 D104 1.80579 0.00017 0.01798 0.02144 0.03948 1.84527 D105 1.79043 0.00041 0.01850 0.02078 0.03927 1.82970 D106 -2.40913 -0.00012 0.01992 0.02306 0.04293 -2.36619 D107 -0.31853 -0.00016 0.01901 0.02266 0.04168 -0.27684 D108 -1.09605 -0.00068 0.00361 0.00280 0.00625 -1.08980 D109 1.04940 0.00018 0.00230 0.00168 0.00398 1.05339 D110 -3.09295 0.00029 0.00098 0.00049 0.00163 -3.09132 D111 1.76830 -0.00001 0.00412 0.00257 0.00669 1.77499 D112 -0.54485 -0.00008 0.00401 0.00187 0.00589 -0.53896 D113 -2.53160 -0.00005 0.00486 0.00309 0.00795 -2.52365 D114 0.19334 0.00018 -0.00145 -0.00381 -0.00527 0.18807 D115 2.32373 0.00015 -0.00175 -0.00573 -0.00749 2.31624 D116 -1.88534 0.00009 -0.00128 -0.00442 -0.00570 -1.89104 D117 3.05749 -0.00004 -0.00107 -0.00522 -0.00629 3.05120 D118 -1.09530 -0.00008 -0.00137 -0.00714 -0.00851 -1.10382 D119 0.97882 -0.00014 -0.00090 -0.00583 -0.00673 0.97209 D120 -2.67759 -0.00016 -0.00174 -0.00591 -0.00764 -2.68523 D121 -0.60234 -0.00009 -0.00173 -0.00668 -0.00841 -0.61075 D122 1.47117 -0.00011 -0.00139 -0.00666 -0.00805 1.46312 D123 -0.55630 0.00004 -0.00201 -0.00867 -0.01068 -0.56698 D124 1.51895 0.00011 -0.00200 -0.00945 -0.01145 1.50750 D125 -2.69073 0.00009 -0.00167 -0.00943 -0.01109 -2.70182 D126 1.52331 -0.00008 -0.00169 -0.00720 -0.00889 1.51442 D127 -2.68463 -0.00001 -0.00168 -0.00798 -0.00966 -2.69429 D128 -0.61112 -0.00002 -0.00135 -0.00795 -0.00930 -0.62042 D129 -2.88042 -0.00004 -0.00034 -0.00319 -0.00353 -2.88395 D130 -0.79871 -0.00020 -0.00027 -0.00315 -0.00342 -0.80214 D131 1.27708 -0.00016 -0.00010 -0.00329 -0.00339 1.27369 D132 0.53707 0.00023 -0.00074 -0.00200 -0.00274 0.53432 D133 2.61877 0.00007 -0.00067 -0.00196 -0.00263 2.61614 D134 -1.58862 0.00011 -0.00050 -0.00210 -0.00260 -1.59122 D135 -2.90809 0.00084 -0.00182 -0.00035 -0.00217 -2.91027 D136 -0.91611 0.00087 -0.00112 0.00096 -0.00015 -0.91627 D137 1.14699 0.00095 -0.00180 -0.00015 -0.00195 1.14504 D138 0.25136 0.00016 -0.00156 0.00214 0.00057 0.25194 D139 2.24334 0.00020 -0.00086 0.00345 0.00259 2.24594 D140 -1.97675 0.00027 -0.00154 0.00234 0.00080 -1.97594 D141 -2.15431 -0.00002 0.00966 0.00923 0.01889 -2.13542 D142 -0.21922 -0.00003 0.00981 0.00926 0.01907 -0.20015 D143 2.22696 -0.00001 0.00963 0.00866 0.01830 2.24526 D144 2.70316 0.00002 -0.00933 -0.01044 -0.01977 2.68339 D145 -1.51304 -0.00001 -0.00933 -0.01036 -0.01969 -1.53274 D146 0.59806 0.00000 -0.00960 -0.01068 -0.02028 0.57779 D147 0.52702 0.00011 0.01248 0.01666 0.02914 0.55616 D148 2.61870 -0.00009 0.01218 0.01669 0.02887 2.64756 D149 -1.59227 0.00000 0.01218 0.01670 0.02888 -1.56339 Item Value Threshold Converged? Maximum Force 0.007462 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.178283 0.001800 NO RMS Displacement 0.046256 0.001200 NO Predicted change in Energy=-2.824491D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:50:11 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.072800 14.265719 -0.205274 2 8 0 21.306719 13.890149 -0.936419 3 8 0 19.626670 13.573805 1.096653 4 8 0 20.013580 15.884095 0.159607 5 6 0 20.689468 16.801855 -0.755374 6 1 0 20.475214 16.499012 -1.784691 7 1 0 21.769721 16.755316 -0.591735 8 6 0 20.280171 18.255119 -0.567945 9 1 0 20.781991 18.809525 -1.368903 10 8 0 18.841239 18.447659 -0.762583 11 6 0 18.256016 19.140796 0.295634 12 1 0 17.802436 20.079946 -0.035254 13 7 0 17.104923 18.286469 0.754732 14 6 0 17.336288 16.981291 1.019894 15 1 0 18.334558 16.555566 0.959383 16 7 0 16.214481 16.296776 1.200703 17 6 0 15.182210 17.206740 1.006658 18 6 0 13.773590 17.029127 0.902590 19 8 0 13.108930 15.985660 0.942692 20 7 0 13.133060 18.268887 0.678040 21 1 0 12.120342 18.214608 0.650505 22 6 0 13.773347 19.476267 0.473606 23 7 0 12.989462 20.574737 0.301879 24 1 0 13.480166 21.417740 0.035156 25 1 0 12.036413 20.487438 -0.019209 26 7 0 15.081731 19.606991 0.470237 27 6 0 15.742400 18.460840 0.728361 28 6 0 20.650271 18.950685 0.773863 29 1 0 21.238319 18.270604 1.399829 30 6 0 19.298013 19.300951 1.420800 31 1 0 19.063603 18.628806 2.253125 32 1 0 19.329815 20.320977 1.807528 33 8 0 21.351334 20.149288 0.562266 34 78 0 16.452426 14.265334 1.382291 35 7 0 17.928382 14.581271 2.816058 36 7 0 14.930987 13.969374 -0.023828 37 7 0 17.206595 12.315714 1.266593 38 1 0 16.879269 11.777326 0.464273 39 1 0 18.232410 12.545571 1.104356 40 1 0 17.106456 11.726083 2.093877 41 1 0 14.567206 13.016406 -0.054101 42 1 0 14.148350 14.598478 0.235733 43 1 0 15.257211 14.208119 -0.962554 44 1 0 17.984055 15.548836 3.136302 45 1 0 17.808794 14.000258 3.646787 46 1 0 18.823227 14.310565 2.300486 47 15 0 22.857450 19.946940 -0.228077 48 8 0 22.658812 20.332537 -1.666651 49 8 0 23.351082 18.592450 0.196358 50 8 0 23.641777 21.142037 0.587574 51 6 0 24.234198 22.206482 -0.143719 52 1 0 24.270412 23.080496 0.517433 53 1 0 25.260792 21.951289 -0.441828 54 1 0 23.658652 22.440580 -1.044095 55 8 0 18.723283 14.065278 -1.169380 56 6 0 18.870113 14.177884 -2.591027 57 1 0 19.859667 13.834437 -2.902308 58 1 0 18.098127 13.552717 -3.053189 59 1 0 18.724881 15.216609 -2.914460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1278194 0.0610704 0.0454339 Leave Link 202 at Mon Dec 8 19:50:12 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4719.2805340977 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:50:12 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15319 LenP2D= 50899. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.35D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 560 562 562 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:50:12 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:50:12 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001270 0.001314 0.012547 Rot= 1.000000 0.000092 -0.000078 0.000107 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31067085797 Leave Link 401 at Mon Dec 8 19:50:14 2025, MaxMem= 4026531840 cpu: 36.1 elap: 1.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46852246375 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46852246375 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 3.76D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.962 Goal= None Shift= 0.000 GapD= 1.962 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.80D-04 MaxDP=7.15D-03 OVMax= 1.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 E= -2465.47439004420 Delta-E= -0.005867580450 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47439004420 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 3.76D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-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= 0.068 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.23D-03 DE=-5.87D-03 OVMax= 1.89D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 1.08D+00 E= -2465.47442162011 Delta-E= -0.000031575912 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47442162011 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 4.55D-05 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.372D-01 0.594D+00 0.443D+00 Coeff-En: 0.000D+00 0.231D+00 0.769D+00 Coeff: -0.137D-01 0.365D+00 0.649D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=1.64D-03 DE=-3.16D-05 OVMax= 2.49D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 1.09D+00 3.44D-01 E= -2465.47443187107 Delta-E= -0.000010250956 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47443187107 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.986D-02 0.132D+00 0.451D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.448D+00 0.552D+00 Coeff: -0.983D-02 0.132D+00 0.451D+00 0.428D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=8.69D-04 DE=-1.03D-05 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 1.09D+00 6.29D-01 5.05D-01 E= -2465.47446509633 Delta-E= -0.000033225265 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47446509633 IErMin= 5 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.203D-01 0.226D+00 0.257D+00 0.499D+00 Coeff: -0.229D-02 0.203D-01 0.226D+00 0.257D+00 0.499D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.23D-04 DE=-3.32D-05 OVMax= 1.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.09D+00 6.46D-01 5.52D-01 6.65D-01 E= -2465.47446577959 Delta-E= -0.000000683260 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47446577959 IErMin= 6 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 8.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.893D-02 0.543D-01 0.736D-01 0.248D+00 0.633D+00 Coeff: 0.162D-03-0.893D-02 0.543D-01 0.736D-01 0.248D+00 0.633D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=3.62D-05 DE=-6.83D-07 OVMax= 6.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 1.00D+00 1.09D+00 6.50D-01 5.63D-01 7.17D-01 CP: 7.77D-01 E= -2465.47446582462 Delta-E= -0.000000045022 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47446582462 IErMin= 7 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.714D-02 0.110D-01 0.194D-01 0.973D-01 0.359D+00 Coeff-Com: 0.520D+00 Coeff: 0.297D-03-0.714D-02 0.110D-01 0.194D-01 0.973D-01 0.359D+00 Coeff: 0.520D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.32D-05 DE=-4.50D-08 OVMax= 2.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.09D+00 6.51D-01 5.66D-01 7.29D-01 CP: 8.57D-01 8.13D-01 E= -2465.47446583229 Delta-E= -0.000000007677 Rises=F Damp=F DIIS: error= 9.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47446583229 IErMin= 8 ErrMin= 9.87D-07 ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.254D-02-0.267D-02-0.118D-02 0.139D-01 0.978D-01 Coeff-Com: 0.297D+00 0.598D+00 Coeff: 0.142D-03-0.254D-02-0.267D-02-0.118D-02 0.139D-01 0.978D-01 Coeff: 0.297D+00 0.598D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=6.71D-06 DE=-7.68D-09 OVMax= 1.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.09D+00 6.51D-01 5.67D-01 7.37D-01 CP: 8.82D-01 9.20D-01 7.96D-01 E= -2465.47446583353 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47446583353 IErMin= 9 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.711D-04-0.397D-02-0.481D-02-0.118D-01-0.144D-01 Coeff-Com: 0.749D-01 0.373D+00 0.587D+00 Coeff: 0.284D-04-0.711D-04-0.397D-02-0.481D-02-0.118D-01-0.144D-01 Coeff: 0.749D-01 0.373D+00 0.587D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=3.42D-06 DE=-1.24D-09 OVMax= 6.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.09D+00 6.52D-01 5.68D-01 7.40D-01 CP: 8.92D-01 9.62D-01 9.17D-01 7.76D-01 E= -2465.47446583387 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47446583387 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-05 0.341D-03-0.185D-02-0.253D-02-0.861D-02-0.223D-01 Coeff-Com: -0.168D-02 0.121D+00 0.324D+00 0.592D+00 Coeff: -0.485D-05 0.341D-03-0.185D-02-0.253D-02-0.861D-02-0.223D-01 Coeff: -0.168D-02 0.121D+00 0.324D+00 0.592D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.17D-06 DE=-3.42D-10 OVMax= 2.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.09D+00 6.52D-01 5.68D-01 7.40D-01 CP: 8.97D-01 9.78D-01 9.45D-01 8.49D-01 7.56D-01 E= -2465.47446583407 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47446583407 IErMin=11 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-05 0.207D-03-0.523D-03-0.805D-03-0.336D-02-0.110D-01 Coeff-Com: -0.113D-01 0.189D-01 0.108D+00 0.350D+00 0.550D+00 Coeff: -0.658D-05 0.207D-03-0.523D-03-0.805D-03-0.336D-02-0.110D-01 Coeff: -0.113D-01 0.189D-01 0.108D+00 0.350D+00 0.550D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=5.18D-07 DE=-2.03D-10 OVMax= 9.90D-07 SCF Done: E(RB3LYP) = -2465.47446583 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0386 KE= 2.373829357271D+03 PE=-1.520741823909D+04 EE= 5.648833881886D+03 Leave Link 502 at Mon Dec 8 19:50:45 2025, MaxMem= 4026531840 cpu: 747.2 elap: 31.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:50:45 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= 19306 NPrTT= 120500 LenC2= 15319 LenP2D= 50899. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:50:45 2025, MaxMem= 4026531840 cpu: 9.1 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:50:45 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:50:55 2025, MaxMem= 4026531840 cpu: 222.7 elap: 9.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.27880571D+01-3.54615030D+00 1.98695864D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001061108 -0.000068350 -0.000199441 2 8 -0.000242690 0.000035195 -0.000177816 3 8 0.000054319 -0.000378266 0.001215207 4 8 -0.000366623 0.000181897 -0.000190175 5 6 0.000210323 -0.000351569 -0.000018261 6 1 -0.000276794 0.000151605 0.000153845 7 1 -0.000020991 -0.000047458 0.000077830 8 6 0.000062944 0.000939882 0.000150204 9 1 -0.000018231 -0.000073723 -0.000095749 10 8 0.000394474 0.000522709 0.000024416 11 6 -0.000083473 0.000527254 0.000434064 12 1 -0.000025428 -0.000049592 0.000005114 13 7 -0.000177381 -0.001440851 -0.000886849 14 6 -0.000069281 0.000019106 0.000314517 15 1 0.000332050 -0.000399903 -0.000073326 16 7 -0.000610669 -0.000443434 0.000273785 17 6 -0.000099581 0.000401141 0.000136425 18 6 0.000420959 0.000153509 -0.000133721 19 8 -0.000164967 -0.000179917 0.000004444 20 7 -0.000042682 0.000178183 0.000186315 21 1 -0.000024614 -0.000085250 -0.000165912 22 6 -0.000208651 -0.000259759 -0.000223626 23 7 -0.000042269 0.000190506 0.000811688 24 1 0.000042431 0.000003773 -0.000341684 25 1 -0.000029169 -0.000039167 -0.000263601 26 7 0.000161116 0.000004268 0.000033785 27 6 0.000433562 0.000514537 0.000221933 28 6 0.000471436 -0.001113272 0.000768001 29 1 0.000011386 0.000044969 -0.000029320 30 6 -0.000635268 0.000218587 -0.000825109 31 1 0.000074285 0.000004666 0.000004773 32 1 -0.000035491 0.000038079 -0.000106979 33 8 0.000457155 0.000158167 -0.000216297 34 78 0.000432335 0.000122906 0.000115156 35 7 0.000732000 0.000650969 -0.000574314 36 7 -0.000165251 -0.000536910 -0.000746589 37 7 0.001219310 0.000231016 -0.000428467 38 1 -0.000027091 0.000140703 0.000062503 39 1 -0.001009353 -0.000162213 0.000155082 40 1 0.000097461 -0.000071606 0.000056041 41 1 0.000234928 0.000080462 0.000136482 42 1 -0.000044717 0.000259489 0.000280950 43 1 -0.000142359 0.000019714 0.000029376 44 1 -0.000160673 -0.000053464 -0.000219069 45 1 0.000297945 -0.000117097 -0.000080588 46 1 -0.000259810 -0.000197543 0.000030976 47 15 -0.000436997 -0.000520065 -0.000360559 48 8 0.000002737 -0.000060641 0.000069428 49 8 -0.000085504 0.000179956 -0.000032720 50 8 0.000308004 0.000734900 0.000476746 51 6 -0.000080118 -0.000147456 -0.000015358 52 1 0.000046466 0.000055662 0.000009923 53 1 0.000038920 0.000028538 0.000003653 54 1 -0.000009420 0.000007539 -0.000015447 55 8 -0.000278850 0.000326301 -0.000102224 56 6 0.000099141 0.000332862 0.000519198 57 1 0.000096654 -0.000201196 -0.000226208 58 1 0.000140165 -0.000147936 -0.000077722 59 1 0.000063000 -0.000312414 0.000065268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440851 RMS 0.000359757 Leave Link 716 at Mon Dec 8 19:50:55 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 0.005932799 RMS 0.000945118 Search for a local minimum. Step number 63 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94512D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 61 62 63 DE= -4.14D-05 DEPred=-2.82D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.7087D+00 6.8061D-01 Trust test= 1.46D+00 RLast= 2.27D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00114 0.00150 0.00238 0.00316 Eigenvalues --- 0.00584 0.00667 0.00698 0.00833 0.01098 Eigenvalues --- 0.01205 0.01315 0.01399 0.01453 0.01670 Eigenvalues --- 0.01803 0.01856 0.01968 0.02144 0.02195 Eigenvalues --- 0.02296 0.02396 0.02493 0.02791 0.02836 Eigenvalues --- 0.03024 0.03157 0.03249 0.03374 0.03435 Eigenvalues --- 0.03593 0.03674 0.03914 0.03956 0.04328 Eigenvalues --- 0.04479 0.04735 0.04866 0.05138 0.05430 Eigenvalues --- 0.05648 0.05785 0.05913 0.06161 0.06655 Eigenvalues --- 0.06730 0.07127 0.07163 0.07404 0.07846 Eigenvalues --- 0.08226 0.09201 0.09816 0.09942 0.10209 Eigenvalues --- 0.10340 0.10844 0.11633 0.11813 0.12509 Eigenvalues --- 0.12821 0.13329 0.13754 0.14175 0.14751 Eigenvalues --- 0.15011 0.15227 0.15285 0.15450 0.15670 Eigenvalues --- 0.15851 0.15893 0.15923 0.15964 0.15981 Eigenvalues --- 0.15999 0.16004 0.16029 0.16049 0.16092 Eigenvalues --- 0.16220 0.16488 0.16602 0.16676 0.16878 Eigenvalues --- 0.17153 0.17556 0.17881 0.19417 0.19598 Eigenvalues --- 0.19799 0.20617 0.20919 0.21134 0.22128 Eigenvalues --- 0.22366 0.23604 0.23771 0.24248 0.24566 Eigenvalues --- 0.24859 0.24933 0.25107 0.25123 0.25463 Eigenvalues --- 0.25609 0.25831 0.27596 0.27673 0.28445 Eigenvalues --- 0.28986 0.30231 0.30972 0.31795 0.33226 Eigenvalues --- 0.33283 0.33770 0.33961 0.34182 0.34215 Eigenvalues --- 0.34248 0.34360 0.34384 0.34430 0.34473 Eigenvalues --- 0.34603 0.34661 0.34700 0.34759 0.35054 Eigenvalues --- 0.35575 0.35812 0.36307 0.36903 0.38826 Eigenvalues --- 0.39646 0.40886 0.41351 0.42517 0.42857 Eigenvalues --- 0.43077 0.43407 0.43460 0.43561 0.43614 Eigenvalues --- 0.43723 0.43861 0.43992 0.44298 0.44591 Eigenvalues --- 0.45449 0.45812 0.47408 0.49458 0.49799 Eigenvalues --- 0.50936 0.51559 0.53952 0.55450 0.60219 Eigenvalues --- 0.61553 0.62838 0.65389 0.66656 0.67269 Eigenvalues --- 0.69698 0.75498 0.93398 1.73188 3.13762 Eigenvalues --- 14.04095 RFO step: Lambda=-1.70452083D-04 EMin= 6.48823541D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21468212 RMS(Int)= 0.00691731 Iteration 2 RMS(Cart)= 0.02185286 RMS(Int)= 0.00060410 Iteration 3 RMS(Cart)= 0.00014429 RMS(Int)= 0.00060233 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00060233 ITry= 1 IFail=0 DXMaxC= 8.52D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80176 -0.00012 -0.00046 -0.00066 -0.00113 2.80063 R2 2.91091 0.00118 0.00185 -0.00028 0.00157 2.91248 R3 3.13705 0.00014 0.00340 0.00145 0.00485 3.14190 R4 3.15696 -0.00019 -0.00502 -0.00036 -0.00538 3.15158 R5 2.76204 0.00134 0.00175 0.00125 0.00300 2.76504 R6 2.06760 -0.00013 -0.00073 -0.00106 -0.00180 2.06580 R7 2.06654 -0.00001 0.00024 0.00020 0.00044 2.06698 R8 2.87501 -0.00010 0.00056 0.00060 0.00116 2.87617 R9 2.07072 0.00002 0.00006 0.00007 0.00013 2.07084 R10 2.76797 -0.00101 0.00000 0.00081 0.00151 2.76948 R11 2.94047 0.00003 0.00151 0.00248 0.00325 2.94372 R12 2.63395 -0.00155 -0.00091 -0.00158 -0.00131 2.63264 R13 2.06770 -0.00003 0.00038 0.00035 0.00073 2.06843 R14 2.84444 -0.00067 -0.00090 0.00080 -0.00010 2.84434 R15 2.91374 -0.00047 0.00285 0.00248 0.00546 2.91920 R16 2.55451 -0.00107 -0.00068 0.00014 -0.00040 2.55411 R17 2.59627 -0.00009 -0.00020 -0.00085 -0.00088 2.59540 R18 2.05403 0.00047 0.00086 0.00126 0.00212 2.05615 R19 2.50679 -0.00186 0.00034 0.00054 0.00081 2.50760 R20 2.62616 0.00076 -0.00101 0.00036 -0.00084 2.62531 R21 3.88032 -0.00029 0.00046 0.00122 0.00168 3.88200 R22 2.69018 -0.00024 0.00049 0.00018 0.00070 2.69088 R23 2.64833 0.00113 -0.00010 -0.00000 -0.00010 2.64823 R24 2.33914 0.00024 -0.00091 0.00009 -0.00082 2.33832 R25 2.67094 0.00016 0.00075 0.00016 0.00088 2.67183 R26 1.91721 0.00003 -0.00012 -0.00004 -0.00016 1.91705 R27 2.61133 0.00011 0.00040 0.00017 0.00052 2.61185 R28 2.57072 0.00012 -0.00106 -0.00216 -0.00322 2.56751 R29 2.48481 0.00031 -0.00014 0.00028 0.00011 2.48492 R30 1.91095 0.00011 -0.00078 -0.00072 -0.00150 1.90945 R31 1.90761 0.00011 -0.00085 -0.00087 -0.00172 1.90590 R32 2.54712 -0.00011 0.00065 0.00055 0.00123 2.54835 R33 2.07022 -0.00004 0.00021 0.00040 0.00060 2.07082 R34 2.90908 0.00020 0.00330 0.00468 0.00686 2.91594 R35 2.65432 0.00050 -0.00032 -0.00048 -0.00080 2.65351 R36 2.06965 -0.00001 -0.00039 -0.00026 -0.00065 2.06900 R37 2.06233 -0.00000 0.00009 -0.00004 0.00005 2.06238 R38 3.23688 -0.00029 -0.00105 -0.00040 -0.00146 3.23543 R39 3.93406 -0.00011 -0.00052 0.00027 -0.00025 3.93380 R40 3.95470 0.00031 0.00081 -0.00045 0.00036 3.95506 R41 3.95634 -0.00005 -0.00006 -0.00120 -0.00126 3.95508 R42 1.92885 -0.00013 0.00022 -0.00007 0.00015 1.92900 R43 1.92899 -0.00003 0.00018 -0.00003 0.00014 1.92913 R44 2.01754 -0.00018 0.00301 -0.00149 0.00151 2.01905 R45 1.92845 -0.00016 0.00033 -0.00002 0.00031 1.92875 R46 1.95992 0.00026 -0.00055 -0.00014 -0.00069 1.95922 R47 1.93143 -0.00007 -0.00006 -0.00011 -0.00018 1.93126 R48 1.92782 -0.00011 0.00009 -0.00009 0.00000 1.92782 R49 2.01010 -0.00103 0.00375 0.00283 0.00659 2.01668 R50 1.92909 0.00008 -0.00002 0.00014 0.00012 1.92921 R51 2.83940 -0.00008 -0.00074 -0.00095 -0.00169 2.83771 R52 2.83991 -0.00020 0.00116 0.00074 0.00190 2.84181 R53 3.11014 0.00087 -0.00134 -0.00158 -0.00293 3.10722 R54 2.68500 -0.00004 0.00009 0.00001 0.00011 2.68511 R55 2.07210 0.00005 0.00017 0.00029 0.00046 2.07257 R56 2.07688 0.00003 -0.00009 -0.00011 -0.00020 2.07668 R57 2.06727 0.00002 -0.00021 -0.00029 -0.00050 2.06677 R58 2.70918 -0.00026 0.00028 -0.00103 -0.00075 2.70843 R59 2.06497 0.00021 0.00006 0.00054 0.00060 2.06557 R60 2.07043 0.00002 -0.00071 -0.00018 -0.00089 2.06954 R61 2.07410 -0.00032 0.00051 0.00012 0.00063 2.07473 A1 2.14606 -0.00003 0.00145 0.00386 0.00531 2.15137 A2 1.96604 0.00015 -0.00085 0.00007 -0.00078 1.96526 A3 1.93618 -0.00043 0.00345 -0.00015 0.00331 1.93949 A4 1.81502 -0.00060 -0.00072 0.00063 -0.00011 1.81491 A5 1.77207 0.00049 -0.00228 -0.00513 -0.00742 1.76465 A6 1.78749 0.00055 -0.00183 -0.00030 -0.00213 1.78536 A7 2.04660 0.00593 0.00347 0.00550 0.00896 2.05556 A8 1.90136 0.00200 0.00183 0.00235 0.00421 1.90557 A9 1.91389 0.00148 0.00138 0.00100 0.00225 1.91614 A10 1.98042 -0.00570 -0.00535 -0.00513 -0.01052 1.96990 A11 1.89909 -0.00036 0.00062 0.00117 0.00182 1.90091 A12 1.90457 0.00104 0.00734 0.00463 0.01200 1.91657 A13 1.86290 0.00166 -0.00569 -0.00389 -0.00962 1.85328 A14 1.84423 0.00193 0.00122 0.00117 0.00174 1.84597 A15 1.95355 -0.00208 0.00039 -0.00096 0.00070 1.95425 A16 2.05923 -0.00108 -0.00529 -0.00573 -0.00985 2.04938 A17 1.86111 -0.00007 0.00332 0.00461 0.00843 1.86954 A18 1.87049 -0.00010 -0.00279 -0.00329 -0.00580 1.86469 A19 1.86449 0.00153 0.00372 0.00496 0.00605 1.87054 A20 1.95730 -0.00088 0.00262 0.00317 0.00283 1.96013 A21 1.95120 0.00094 -0.00141 -0.00103 -0.00191 1.94929 A22 1.84461 -0.00297 0.00029 0.00268 0.00362 1.84823 A23 1.89857 0.00060 0.00383 0.00393 0.00605 1.90462 A24 1.83629 0.00208 -0.00118 -0.00320 -0.00472 1.83157 A25 1.99508 -0.00069 -0.00131 -0.00040 -0.00141 1.99367 A26 1.93177 -0.00015 -0.00030 -0.00204 -0.00171 1.93007 A27 2.06798 -0.00508 0.00033 0.00240 0.00138 2.06936 A28 2.31927 0.00462 0.00716 0.00419 0.01012 2.32939 A29 1.87135 0.00044 0.00113 0.00140 0.00202 1.87336 A30 2.12285 -0.00016 -0.00089 -0.00058 -0.00167 2.12118 A31 1.96083 0.00069 -0.00059 -0.00124 -0.00154 1.95929 A32 2.19217 -0.00057 0.00264 0.00235 0.00477 2.19695 A33 1.84548 0.00000 -0.00034 0.00037 0.00003 1.84551 A34 2.00928 -0.00323 0.00279 0.00455 0.00730 2.01658 A35 2.41316 0.00328 -0.00356 -0.00521 -0.00878 2.40438 A36 2.29629 0.00037 0.00053 0.00181 0.00213 2.29843 A37 1.89311 -0.00037 0.00107 0.00007 0.00099 1.89410 A38 2.08593 -0.00007 0.00045 -0.00059 -0.00019 2.08575 A39 2.25767 0.00005 0.00026 0.00102 0.00126 2.25893 A40 1.92900 0.00000 -0.00063 0.00052 -0.00008 1.92892 A41 2.09581 -0.00006 0.00039 -0.00150 -0.00113 2.09468 A42 1.99298 -0.00010 -0.00022 -0.00095 -0.00116 1.99181 A43 2.18942 0.00009 0.00062 0.00032 0.00091 2.19033 A44 2.10047 0.00000 -0.00027 0.00064 0.00037 2.10084 A45 2.04564 0.00001 -0.00020 0.00058 0.00039 2.04603 A46 2.15113 0.00012 0.00029 -0.00036 -0.00009 2.15104 A47 2.08607 -0.00013 -0.00006 -0.00015 -0.00021 2.08586 A48 2.01178 -0.00008 0.00586 0.00560 0.01049 2.02226 A49 2.11104 -0.00012 0.00598 0.00603 0.01105 2.12210 A50 2.03346 -0.00003 0.00680 0.00646 0.01219 2.04565 A51 1.98526 -0.00016 -0.00080 -0.00018 -0.00091 1.98435 A52 1.85358 -0.00075 -0.00133 -0.00050 -0.00152 1.85207 A53 2.21142 0.00074 0.00051 -0.00026 -0.00000 2.21142 A54 2.21810 0.00001 0.00086 0.00079 0.00157 2.21967 A55 1.92080 0.00051 -0.00382 -0.00426 -0.00674 1.91405 A56 1.82882 -0.00170 0.00586 0.00486 0.00599 1.83480 A57 1.95009 0.00054 0.00307 0.00443 0.00883 1.95892 A58 1.95265 -0.00043 -0.00305 -0.00390 -0.00566 1.94699 A59 1.92613 -0.00027 -0.00249 -0.00211 -0.00553 1.92060 A60 1.88345 0.00130 0.00093 0.00144 0.00385 1.88730 A61 1.83727 0.00043 0.00591 0.00877 0.00967 1.84694 A62 1.92430 -0.00004 0.00032 0.00020 0.00175 1.92604 A63 1.95559 -0.00021 -0.00412 -0.00497 -0.00765 1.94793 A64 1.94738 -0.00120 0.00630 0.00734 0.01499 1.96237 A65 1.91345 0.00091 -0.00632 -0.00852 -0.01330 1.90015 A66 1.88656 0.00009 -0.00189 -0.00260 -0.00527 1.88129 A67 1.99059 0.00090 0.00464 0.00637 0.01101 2.00160 A68 1.56372 -0.00079 0.00164 0.00260 0.00424 1.56796 A69 1.56704 0.00066 -0.00009 0.00177 0.00168 1.56872 A70 1.49472 -0.00017 -0.00098 -0.00083 -0.00181 1.49291 A71 1.66399 0.00012 0.00097 -0.00342 -0.00245 1.66154 A72 1.98080 -0.00032 0.00168 0.00207 0.00373 1.98453 A73 1.97256 0.00030 -0.00517 -0.00141 -0.00657 1.96599 A74 1.79586 -0.00021 0.00488 0.00015 0.00503 1.80089 A75 1.86566 0.00003 -0.00128 0.00046 -0.00083 1.86483 A76 1.92426 0.00030 -0.00251 -0.00115 -0.00370 1.92057 A77 1.92503 -0.00009 0.00263 -0.00022 0.00245 1.92749 A78 1.99452 -0.00028 0.00160 -0.00183 -0.00023 1.99429 A79 1.86991 -0.00039 0.00070 0.00016 0.00086 1.87077 A80 1.93054 0.00030 -0.00037 0.00188 0.00151 1.93204 A81 1.88059 0.00023 -0.00098 0.00008 -0.00090 1.87969 A82 1.88039 0.00007 -0.00088 -0.00021 -0.00110 1.87929 A83 1.90607 0.00008 -0.00012 -0.00007 -0.00019 1.90587 A84 2.00351 -0.00005 0.00277 0.00390 0.00666 2.01017 A85 1.72601 -0.00008 0.00065 -0.00114 -0.00051 1.72550 A86 2.04626 -0.00001 -0.00272 -0.00287 -0.00559 2.04067 A87 1.87918 0.00007 0.00225 0.00179 0.00402 1.88320 A88 1.87659 -0.00003 -0.00038 -0.00064 -0.00102 1.87557 A89 1.92093 0.00011 -0.00230 -0.00081 -0.00313 1.91779 A90 1.87047 0.00006 -0.00160 -0.00222 -0.00383 1.86664 A91 1.83898 -0.00002 0.00060 -0.00045 0.00017 1.83915 A92 1.67557 -0.00019 0.00411 0.00494 0.00906 1.68463 A93 2.14734 -0.00001 0.00183 0.00270 0.00453 2.15186 A94 1.92959 0.00002 0.00123 0.00157 0.00281 1.93240 A95 1.93689 0.00009 -0.00534 -0.00585 -0.01119 1.92570 A96 2.08016 -0.00013 0.00381 0.00501 0.00882 2.08898 A97 1.87610 0.00005 0.00164 0.00214 0.00379 1.87989 A98 1.93384 0.00003 -0.00212 -0.00269 -0.00481 1.92903 A99 1.94396 -0.00000 -0.00003 0.00007 0.00004 1.94400 A100 1.89419 -0.00006 0.00030 0.00006 0.00036 1.89454 A101 1.92098 -0.00001 -0.00002 0.00008 0.00006 1.92104 A102 1.89429 -0.00000 0.00024 0.00034 0.00057 1.89486 A103 2.07159 -0.00085 -0.00046 -0.00284 -0.00330 2.06829 A104 1.92895 0.00017 -0.00071 -0.00041 -0.00112 1.92782 A105 1.87687 0.00003 -0.00244 -0.00079 -0.00323 1.87363 A106 1.93157 0.00008 0.00050 0.00151 0.00201 1.93358 A107 1.91620 -0.00029 0.00111 -0.00201 -0.00090 1.91529 A108 1.91063 -0.00002 0.00052 0.00100 0.00152 1.91216 A109 1.89914 0.00004 0.00101 0.00066 0.00166 1.90080 A110 3.23103 0.00079 0.00088 -0.00165 -0.00077 3.23026 A111 3.15871 -0.00004 -0.00002 -0.00425 -0.00426 3.15445 A112 2.86491 -0.00017 -0.00158 0.00330 0.00171 2.86662 A113 3.12098 0.00065 -0.00550 -0.00134 -0.00683 3.11415 D1 0.52263 -0.00028 -0.03467 -0.06825 -0.10291 0.41972 D2 2.88505 -0.00071 -0.03400 -0.06251 -0.09652 2.78854 D3 -1.55828 -0.00018 -0.03725 -0.06793 -0.10518 -1.66346 D4 -0.48211 0.00022 -0.06377 -0.07654 -0.14031 -0.62242 D5 -2.79058 0.00018 -0.06612 -0.07763 -0.14374 -2.93431 D6 1.61963 0.00051 -0.06416 -0.07670 -0.14087 1.47876 D7 0.74457 0.00057 -0.03643 -0.06123 -0.09766 0.64691 D8 -1.33210 -0.00107 -0.03909 -0.06465 -0.10375 -1.43585 D9 2.86995 -0.00049 -0.02930 -0.05706 -0.08636 2.78359 D10 -3.05010 0.00009 0.00558 0.00595 0.01151 -3.03859 D11 -1.03104 0.00008 0.01044 0.01164 0.02293 -1.00811 D12 1.14301 -0.00059 0.01157 0.01289 0.02375 1.16677 D13 -0.92650 -0.00044 0.00963 0.00885 0.01842 -0.90808 D14 1.09256 -0.00046 0.01449 0.01453 0.02985 1.12240 D15 -3.01657 -0.00113 0.01563 0.01579 0.03066 -2.98591 D16 1.12300 0.00059 0.01107 0.01050 0.02146 1.14445 D17 -3.14112 0.00057 0.01593 0.01618 0.03288 -3.10824 D18 -0.96707 -0.00010 0.01706 0.01744 0.03370 -0.93337 D19 2.25149 -0.00253 0.02906 0.03482 0.06398 2.31547 D20 -2.02293 -0.00134 0.03266 0.03842 0.07140 -1.95154 D21 -0.02720 -0.00078 0.03275 0.03912 0.07158 0.04438 D22 0.06255 0.00160 -0.06679 -0.08305 -0.15023 -0.08769 D23 -2.03949 0.00282 -0.06458 -0.07901 -0.14346 -2.18296 D24 2.20877 0.00199 -0.07056 -0.08571 -0.15603 2.05274 D25 -2.01376 -0.00015 -0.06276 -0.07831 -0.14177 -2.15554 D26 2.16738 0.00107 -0.06056 -0.07428 -0.13500 2.03238 D27 0.13246 0.00025 -0.06654 -0.08098 -0.14757 -0.01511 D28 2.28005 -0.00074 -0.06703 -0.08440 -0.15157 2.12848 D29 0.17801 0.00048 -0.06483 -0.08037 -0.14480 0.03321 D30 -1.85692 -0.00034 -0.07081 -0.08707 -0.15736 -2.01428 D31 2.08138 0.00084 0.01414 0.02123 0.03529 2.11667 D32 -2.21312 0.00207 0.01222 0.01845 0.03083 -2.18229 D33 -0.13826 0.00059 0.01397 0.01952 0.03392 -0.10434 D34 0.89084 -0.00173 -0.02693 -0.02404 -0.05157 0.83927 D35 -1.98038 -0.00144 -0.07154 -0.06740 -0.13973 -2.12010 D36 2.95777 -0.00106 -0.02895 -0.02547 -0.05427 2.90350 D37 0.08655 -0.00078 -0.07357 -0.06883 -0.14243 -0.05588 D38 -1.16186 -0.00066 -0.03148 -0.02919 -0.05996 -1.22181 D39 2.25011 -0.00038 -0.07610 -0.07256 -0.14811 2.10200 D40 0.24620 -0.00007 -0.05520 -0.07019 -0.12558 0.12062 D41 -1.85635 0.00112 -0.06633 -0.08421 -0.15032 -2.00668 D42 2.32485 0.00118 -0.06140 -0.07774 -0.13980 2.18505 D43 -1.94815 -0.00128 -0.05543 -0.07168 -0.12685 -2.07501 D44 2.23248 -0.00009 -0.06655 -0.08570 -0.15160 2.08088 D45 0.13049 -0.00004 -0.06162 -0.07923 -0.14107 -0.01058 D46 2.26554 -0.00339 -0.05280 -0.06580 -0.11862 2.14692 D47 0.16299 -0.00219 -0.06392 -0.07983 -0.14337 0.01962 D48 -1.93900 -0.00214 -0.05899 -0.07336 -0.13284 -2.07184 D49 0.05682 -0.00052 -0.02538 -0.02428 -0.04939 0.00743 D50 -2.96182 -0.00022 -0.03507 -0.02886 -0.06357 -3.02539 D51 2.99206 0.00013 0.00970 0.00919 0.01874 3.01080 D52 -0.02659 0.00043 0.00001 0.00461 0.00456 -0.02202 D53 2.90652 -0.00097 0.03732 0.03554 0.07307 2.97959 D54 -0.22259 -0.00096 0.03466 0.03267 0.06750 -0.15508 D55 0.01324 0.00003 -0.00343 -0.00435 -0.00774 0.00551 D56 -3.11586 0.00004 -0.00609 -0.00722 -0.01331 -3.12917 D57 0.02810 -0.00072 0.00341 -0.00281 0.00067 0.02877 D58 3.01750 -0.00008 -0.00254 -0.00483 -0.00739 3.01010 D59 -2.98471 -0.00044 -0.00641 -0.00735 -0.01367 -2.99838 D60 0.00469 0.00019 -0.01236 -0.00937 -0.02173 -0.01705 D61 2.98419 0.00010 0.01204 0.01121 0.02326 3.00746 D62 -0.01869 0.00072 -0.00550 -0.00009 -0.00562 -0.02432 D63 0.05030 0.00032 0.01912 0.01230 0.03143 0.08172 D64 -2.95259 0.00094 0.00158 0.00101 0.00254 -2.95005 D65 0.87407 -0.00078 0.00462 -0.00731 -0.00268 0.87139 D66 -2.29196 -0.00015 -0.00067 -0.00739 -0.00805 -2.30002 D67 -2.48853 -0.00068 -0.00324 -0.00893 -0.01220 -2.50073 D68 0.62862 -0.00005 -0.00853 -0.00901 -0.01757 0.61106 D69 -1.93792 -0.00027 0.00184 -0.01485 -0.01302 -1.95094 D70 -0.01527 -0.00032 0.00490 -0.01178 -0.00688 -0.02215 D71 1.99402 -0.00049 0.00139 -0.01409 -0.01269 1.98133 D72 0.84414 -0.00059 -0.00722 -0.01555 -0.02277 0.82137 D73 2.76679 -0.00064 -0.00417 -0.01248 -0.01663 2.75016 D74 -1.50710 -0.00081 -0.00767 -0.01479 -0.02244 -1.52954 D75 -0.02013 0.00048 -0.01181 -0.00676 -0.01860 -0.03873 D76 -3.12088 0.00059 -0.01221 -0.00775 -0.02002 -3.14090 D77 2.97019 -0.00022 0.00736 0.00563 0.01298 2.98317 D78 -0.13056 -0.00010 0.00695 0.00464 0.01157 -0.11900 D79 0.00328 -0.00047 0.00555 0.00278 0.00832 0.01160 D80 3.13232 -0.00047 0.00822 0.00565 0.01391 -3.13695 D81 -3.01916 0.00003 -0.00951 -0.00714 -0.01665 -3.03581 D82 0.10988 0.00002 -0.00684 -0.00426 -0.01106 0.09882 D83 -3.08061 -0.00005 -0.00004 -0.00300 -0.00304 -3.08365 D84 0.08826 0.00013 -0.00500 -0.00369 -0.00870 0.07957 D85 0.09748 0.00005 -0.00040 -0.00395 -0.00436 0.09311 D86 -3.01683 0.00023 -0.00536 -0.00464 -0.01002 -3.02686 D87 -3.11744 -0.00006 0.00052 -0.00110 -0.00056 -3.11799 D88 -0.00430 -0.00003 0.00192 0.00182 0.00376 -0.00054 D89 0.05300 0.00013 -0.00471 -0.00181 -0.00652 0.04648 D90 -3.11705 0.00016 -0.00331 0.00111 -0.00221 -3.11926 D91 -3.00790 0.00029 -0.00825 -0.00435 -0.01281 -3.02070 D92 -0.40459 -0.00017 0.02931 0.03277 0.06229 -0.34230 D93 0.16104 0.00025 -0.00960 -0.00715 -0.01695 0.14409 D94 2.76434 -0.00020 0.02796 0.02997 0.05814 2.82249 D95 -0.03579 -0.00007 -0.00058 -0.00056 -0.00112 -0.03692 D96 3.07672 -0.00003 0.00085 0.00243 0.00329 3.08001 D97 3.10903 0.00006 0.00636 0.00530 0.01168 3.12072 D98 -0.01752 0.00008 0.00318 0.00186 0.00499 -0.01253 D99 -0.25062 -0.00002 0.07152 0.08964 0.16098 -0.08963 D100 1.83668 -0.00045 0.07885 0.09918 0.17750 2.01418 D101 -2.35716 -0.00050 0.07635 0.09499 0.17156 -2.18560 D102 -2.33137 0.00062 0.07415 0.09385 0.16843 -2.16294 D103 -0.24407 0.00019 0.08148 0.10340 0.18494 -0.05913 D104 1.84527 0.00014 0.07897 0.09921 0.17900 2.02428 D105 1.82970 0.00035 0.07854 0.09797 0.17628 2.00598 D106 -2.36619 -0.00008 0.08587 0.10751 0.19280 -2.17340 D107 -0.27684 -0.00013 0.08336 0.10332 0.18686 -0.08999 D108 -1.08980 -0.00073 0.01250 0.00621 0.01675 -1.07305 D109 1.05339 0.00012 0.00797 0.00232 0.01028 1.06367 D110 -3.09132 0.00026 0.00326 -0.00287 0.00236 -3.08896 D111 1.77499 -0.00010 0.01339 0.01224 0.02563 1.80062 D112 -0.53896 -0.00011 0.01178 0.01066 0.02244 -0.51652 D113 -2.52365 -0.00014 0.01590 0.01527 0.03116 -2.49250 D114 0.18807 0.00012 -0.01053 -0.00626 -0.01679 0.17129 D115 2.31624 0.00014 -0.01498 -0.00514 -0.02013 2.29611 D116 -1.89104 0.00005 -0.01140 -0.00601 -0.01741 -1.90844 D117 3.05120 -0.00002 -0.01258 -0.00304 -0.01562 3.03558 D118 -1.10382 0.00000 -0.01703 -0.00192 -0.01896 -1.12278 D119 0.97209 -0.00009 -0.01345 -0.00279 -0.01624 0.95586 D120 -2.68523 -0.00016 -0.01528 -0.00752 -0.02279 -2.70802 D121 -0.61075 -0.00010 -0.01682 -0.00862 -0.02543 -0.63618 D122 1.46312 -0.00014 -0.01611 -0.00631 -0.02241 1.44070 D123 -0.56698 0.00006 -0.02136 -0.00594 -0.02728 -0.59426 D124 1.50750 0.00012 -0.02290 -0.00704 -0.02992 1.47758 D125 -2.70182 0.00009 -0.02219 -0.00474 -0.02690 -2.72872 D126 1.51442 -0.00005 -0.01778 -0.00804 -0.02585 1.48857 D127 -2.69429 0.00001 -0.01932 -0.00914 -0.02849 -2.72278 D128 -0.62042 -0.00003 -0.01860 -0.00684 -0.02547 -0.64589 D129 -2.88395 0.00001 -0.00707 -0.00124 -0.00832 -2.89227 D130 -0.80214 -0.00015 -0.00684 -0.00215 -0.00900 -0.81114 D131 1.27369 -0.00011 -0.00678 -0.00109 -0.00787 1.26583 D132 0.53432 0.00018 -0.00549 -0.00454 -0.01003 0.52429 D133 2.61614 0.00003 -0.00526 -0.00545 -0.01071 2.60543 D134 -1.59122 0.00006 -0.00520 -0.00438 -0.00958 -1.60080 D135 -2.91027 0.00078 -0.00435 -0.00844 -0.01279 -2.92306 D136 -0.91627 0.00081 -0.00031 -0.00553 -0.00585 -0.92211 D137 1.14504 0.00089 -0.00389 -0.00858 -0.01248 1.13256 D138 0.25194 0.00013 0.00115 -0.00710 -0.00597 0.24597 D139 2.24594 0.00016 0.00519 -0.00420 0.00098 2.24692 D140 -1.97594 0.00024 0.00160 -0.00724 -0.00565 -1.98159 D141 -2.13542 -0.00004 0.03777 0.05307 0.09081 -2.04461 D142 -0.20015 -0.00006 0.03815 0.05322 0.09137 -0.10878 D143 2.24526 0.00004 0.03659 0.05280 0.08942 2.33468 D144 2.68339 0.00002 -0.03954 -0.05228 -0.09182 2.59157 D145 -1.53274 -0.00001 -0.03938 -0.05244 -0.09183 -1.62456 D146 0.57779 0.00000 -0.04056 -0.05380 -0.09436 0.48343 D147 0.55616 0.00012 0.05829 0.05535 0.11364 0.66980 D148 2.64756 -0.00012 0.05773 0.05219 0.10992 2.75749 D149 -1.56339 -0.00002 0.05776 0.05336 0.11112 -1.45227 Item Value Threshold Converged? Maximum Force 0.005933 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.852142 0.001800 NO RMS Displacement 0.216010 0.001200 NO Predicted change in Energy=-1.080082D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:50:55 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.083576 14.306175 -0.345341 2 8 0 21.253860 13.951129 -1.182471 3 8 0 19.740425 13.589768 0.975401 4 8 0 20.048351 15.920217 0.052077 5 6 0 20.754069 16.854152 -0.825804 6 1 0 20.639349 16.528562 -1.863042 7 1 0 21.818375 16.866878 -0.573835 8 6 0 20.266000 18.288212 -0.678305 9 1 0 20.787697 18.861454 -1.452964 10 8 0 18.830136 18.408965 -0.945764 11 6 0 18.171381 19.154153 0.029715 12 1 0 17.669300 20.027317 -0.398734 13 7 0 17.058607 18.276829 0.537195 14 6 0 17.344231 16.998458 0.870285 15 1 0 18.353191 16.600110 0.785401 16 7 0 16.254905 16.300537 1.165437 17 6 0 15.187862 17.170231 0.978128 18 6 0 13.779698 16.959753 0.998391 19 8 0 13.144222 15.910047 1.157812 20 7 0 13.093955 18.170714 0.748680 21 1 0 12.083866 18.094031 0.803193 22 6 0 13.686836 19.377341 0.428017 23 7 0 12.866060 20.445222 0.249323 24 1 0 13.307403 21.288595 -0.089678 25 1 0 11.883032 20.329418 0.055849 26 7 0 14.987706 19.534650 0.317936 27 6 0 15.693603 18.418663 0.591450 28 6 0 20.543283 19.004574 0.676882 29 1 0 20.996307 18.298137 1.381554 30 6 0 19.162117 19.487283 1.167166 31 1 0 18.853855 18.997154 2.096406 32 1 0 19.210265 20.561004 1.356594 33 8 0 21.370311 20.129033 0.524111 34 78 0 16.543580 14.286862 1.451403 35 7 0 18.107682 14.703026 2.760519 36 7 0 14.930090 13.879721 0.182063 37 7 0 17.320263 12.344051 1.400013 38 1 0 16.944356 11.745753 0.664175 39 1 0 18.330800 12.577535 1.148658 40 1 0 17.293149 11.812215 2.271013 41 1 0 14.589296 12.918934 0.231845 42 1 0 14.152742 14.504906 0.464509 43 1 0 15.178573 14.070813 -0.790654 44 1 0 18.182005 15.689917 3.010562 45 1 0 18.037916 14.180732 3.634867 46 1 0 18.972325 14.398214 2.211848 47 15 0 22.930125 19.790487 -0.095326 48 8 0 22.924998 20.197481 -1.540762 49 8 0 23.249323 18.396041 0.368481 50 8 0 23.737184 20.894911 0.817101 51 6 0 24.420120 21.967511 0.183003 52 1 0 24.387872 22.830038 0.859669 53 1 0 25.471547 21.702685 0.004049 54 1 0 23.957822 22.224122 -0.774379 55 8 0 18.659361 14.117884 -1.192412 56 6 0 18.649478 14.428662 -2.591519 57 1 0 19.583457 14.108576 -3.060547 58 1 0 17.807278 13.890823 -3.039612 59 1 0 18.508723 15.505850 -2.750378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282306 0.0614924 0.0460685 Leave Link 202 at Mon Dec 8 19:50:55 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4728.1537842378 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:50:55 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= 19306 NPrTT= 120500 LenC2= 15346 LenP2D= 51081. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.21D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 562 562 562 562 562 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:50:56 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:50:56 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.020220 0.002604 0.050060 Rot= 1.000000 -0.000179 -0.000806 0.000409 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31152838811 Leave Link 401 at Mon Dec 8 19:50:57 2025, MaxMem= 4026531840 cpu: 36.3 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= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.34605577879 DIIS: error= 6.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.34605577879 IErMin= 1 ErrMin= 6.65D-03 ErrMax= 6.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-02 BMatP= 8.06D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.953 Goal= None Shift= 0.000 GapD= 1.953 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.35D-04 MaxDP=3.55D-02 OVMax= 5.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.34D-04 CP: 9.98D-01 E= -2465.47254319778 Delta-E= -0.126487418986 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47254319778 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 8.06D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.425D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.419D-01 0.104D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.05D-02 DE=-1.26D-01 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 9.97D-01 1.06D+00 E= -2465.47227564865 Delta-E= 0.000267549123 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47254319778 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: -0.401D-01 0.636D+00 0.404D+00 Coeff-En: 0.000D+00 0.541D+00 0.459D+00 Coeff: -0.683D-02 0.557D+00 0.450D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=9.47D-03 DE= 2.68D-04 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.26D-05 CP: 9.98D-01 1.08D+00 3.96D-01 E= -2465.47431485176 Delta-E= -0.002039203105 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47431485176 IErMin= 4 ErrMin= 6.53D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 Coeff-Com: -0.133D-01 0.170D+00 0.270D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.928D-01 0.907D+00 Coeff: -0.132D-01 0.169D+00 0.269D+00 0.575D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.87D-03 DE=-2.04D-03 OVMax= 3.91D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 9.98D-01 1.08D+00 5.41D-01 6.90D-01 E= -2465.47453942855 Delta-E= -0.000224576794 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47453942855 IErMin= 5 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.285D-02 0.201D-01 0.118D+00 0.378D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.260D-01 0.974D+00 Coeff: -0.284D-02 0.200D-01 0.118D+00 0.378D+00 0.487D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=7.51D-04 DE=-2.25D-04 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-06 CP: 9.98D-01 1.09D+00 5.40D-01 7.79D-01 6.45D-01 E= -2465.47456606297 Delta-E= -0.000026634416 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47456606297 IErMin= 6 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-04-0.857D-02 0.307D-01 0.129D+00 0.241D+00 0.607D+00 Coeff: -0.961D-04-0.857D-02 0.307D-01 0.129D+00 0.241D+00 0.607D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=2.61D-04 DE=-2.66D-05 OVMax= 5.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 9.98D-01 1.09D+00 5.45D-01 7.93D-01 6.97D-01 CP: 7.23D-01 E= -2465.47456719205 Delta-E= -0.000001129080 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47456719205 IErMin= 7 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.869D-02 0.499D-02 0.369D-01 0.974D-01 0.404D+00 Coeff-Com: 0.465D+00 Coeff: 0.307D-03-0.869D-02 0.499D-02 0.369D-01 0.974D-01 0.404D+00 Coeff: 0.465D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.16D-04 DE=-1.13D-06 OVMax= 2.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 9.98D-01 1.09D+00 5.46D-01 7.99D-01 7.01D-01 CP: 8.31D-01 6.89D-01 E= -2465.47456763120 Delta-E= -0.000000439152 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47456763120 IErMin= 8 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 4.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.356D-02-0.171D-02 0.156D-02 0.186D-01 0.133D+00 Coeff-Com: 0.254D+00 0.598D+00 Coeff: 0.185D-03-0.356D-02-0.171D-02 0.156D-02 0.186D-01 0.133D+00 Coeff: 0.254D+00 0.598D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=3.60D-05 DE=-4.39D-07 OVMax= 6.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 9.98D-01 1.09D+00 5.46D-01 8.00D-01 7.10D-01 CP: 8.54D-01 7.85D-01 8.37D-01 E= -2465.47456766931 Delta-E= -0.000000038111 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47456766931 IErMin= 9 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-04-0.223D-03-0.195D-02-0.654D-02-0.924D-02-0.732D-02 Coeff-Com: 0.482D-01 0.344D+00 0.633D+00 Coeff: 0.439D-04-0.223D-03-0.195D-02-0.654D-02-0.924D-02-0.732D-02 Coeff: 0.482D-01 0.344D+00 0.633D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=2.27D-05 DE=-3.81D-08 OVMax= 3.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 9.98D-01 1.09D+00 5.46D-01 8.02D-01 7.13D-01 CP: 8.68D-01 8.15D-01 9.63D-01 8.25D-01 E= -2465.47456767739 Delta-E= -0.000000008074 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47456767739 IErMin=10 ErrMin= 9.70D-07 ErrMax= 9.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 7.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.417D-03-0.938D-03-0.427D-02-0.847D-02-0.243D-01 Coeff-Com: -0.905D-02 0.118D+00 0.376D+00 0.553D+00 Coeff: -0.107D-05 0.417D-03-0.938D-03-0.427D-02-0.847D-02-0.243D-01 Coeff: -0.905D-02 0.118D+00 0.376D+00 0.553D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=7.45D-06 DE=-8.07D-09 OVMax= 1.14D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-08 CP: 9.98D-01 1.09D+00 5.46D-01 8.02D-01 7.14D-01 CP: 8.71D-01 8.31D-01 9.92D-01 9.07D-01 7.46D-01 E= -2465.47456767856 Delta-E= -0.000000001177 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47456767856 IErMin=11 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-05 0.256D-03-0.204D-03-0.128D-02-0.312D-02-0.119D-01 Coeff-Com: -0.122D-01 0.111D-01 0.106D+00 0.294D+00 0.618D+00 Coeff: -0.699D-05 0.256D-03-0.204D-03-0.128D-02-0.312D-02-0.119D-01 Coeff: -0.122D-01 0.111D-01 0.106D+00 0.294D+00 0.618D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.22D-06 DE=-1.18D-09 OVMax= 4.06D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 9.98D-01 1.09D+00 5.46D-01 8.02D-01 7.14D-01 CP: 8.72D-01 8.34D-01 1.01D+00 9.24D-01 8.16D-01 CP: 7.96D-01 E= -2465.47456767880 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47456767880 IErMin=12 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-05 0.870D-04-0.941D-05-0.217D-03-0.715D-03-0.349D-02 Coeff-Com: -0.520D-02-0.707D-02 0.147D-01 0.936D-01 0.325D+00 0.583D+00 Coeff: -0.344D-05 0.870D-04-0.941D-05-0.217D-03-0.715D-03-0.349D-02 Coeff: -0.520D-02-0.707D-02 0.147D-01 0.936D-01 0.325D+00 0.583D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=9.89D-07 DE=-2.41D-10 OVMax= 1.02D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 9.98D-01 1.09D+00 5.46D-01 8.02D-01 7.14D-01 CP: 8.72D-01 8.35D-01 1.01D+00 9.33D-01 8.27D-01 CP: 8.54D-01 7.20D-01 E= -2465.47456767863 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 7.48D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2465.47456767880 IErMin=13 ErrMin= 7.48D-08 ErrMax= 7.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.155D-04 0.238D-04 0.549D-04 0.154D-04-0.389D-03 Coeff-Com: -0.131D-02-0.573D-02-0.617D-02 0.139D-01 0.105D+00 0.344D+00 Coeff-Com: 0.551D+00 Coeff: -0.109D-05 0.155D-04 0.238D-04 0.549D-04 0.154D-04-0.389D-03 Coeff: -0.131D-02-0.573D-02-0.617D-02 0.139D-01 0.105D+00 0.344D+00 Coeff: 0.551D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=3.76D-07 DE= 1.69D-10 OVMax= 3.66D-07 SCF Done: E(RB3LYP) = -2465.47456768 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0386 KE= 2.373797159075D+03 PE=-1.522526425052D+04 EE= 5.657838739533D+03 Leave Link 502 at Mon Dec 8 19:51:35 2025, MaxMem= 4026531840 cpu: 896.8 elap: 37.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:51:35 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= 19306 NPrTT= 120500 LenC2= 15346 LenP2D= 51081. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:51:35 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:51:35 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:51:44 2025, MaxMem= 4026531840 cpu: 224.0 elap: 9.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.29636250D+01-3.17598757D+00 2.09993328D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001635230 -0.000345571 0.003359730 2 8 -0.000009040 0.000074290 -0.000643463 3 8 -0.002198072 0.000390684 0.002796309 4 8 -0.000594889 -0.000316770 -0.001741595 5 6 -0.000273326 -0.000425751 -0.000043470 6 1 -0.000720353 0.000054347 0.000117450 7 1 -0.000004245 -0.000517733 0.000486974 8 6 0.000393059 0.001941843 0.000038180 9 1 -0.000186264 0.000007945 -0.000292025 10 8 0.000618897 0.000674883 0.000196984 11 6 0.000098709 0.001518987 0.000625121 12 1 0.000123756 -0.000045335 0.000114552 13 7 0.000294566 -0.002732074 -0.000503252 14 6 0.000302956 -0.000221098 0.000344404 15 1 0.000130436 -0.000722444 -0.000035053 16 7 -0.000857431 -0.000940103 -0.000085685 17 6 -0.000532149 0.000668313 0.000779176 18 6 0.000852550 0.000907179 -0.000532841 19 8 -0.000569478 -0.000521574 0.000121944 20 7 0.000073399 0.000135672 0.000271980 21 1 -0.000085847 -0.000135633 -0.000200415 22 6 -0.000490281 -0.000444505 -0.000253150 23 7 0.000132212 0.000108626 0.001226976 24 1 0.000055088 0.000142320 -0.000464021 25 1 -0.000218169 -0.000037064 -0.000517207 26 7 0.000523068 -0.000313339 0.000064276 27 6 0.000603258 0.001181170 0.000106137 28 6 0.000567756 -0.002138727 0.001420915 29 1 -0.000023084 -0.000237283 -0.000089167 30 6 -0.001420869 0.000810518 -0.002007808 31 1 0.000443594 0.000033422 -0.000010438 32 1 -0.000126978 0.000295707 -0.000626849 33 8 -0.000148912 -0.000124463 0.000323121 34 78 0.000656963 0.000209714 -0.000305588 35 7 0.002603290 -0.000625033 -0.002672487 36 7 0.000026268 -0.000988534 -0.000978122 37 7 0.003699499 0.001285953 -0.000341714 38 1 0.000153030 0.000307005 -0.000114772 39 1 -0.002080532 -0.000866788 -0.000060125 40 1 0.000203100 -0.000197186 -0.000043807 41 1 0.000402819 0.000141629 0.000142648 42 1 -0.000124365 0.000623231 0.000365787 43 1 -0.000227247 0.000000087 0.000017939 44 1 0.000193714 -0.000089666 -0.000531123 45 1 0.000702099 -0.000179455 -0.000211817 46 1 -0.000709307 0.000286941 0.000599697 47 15 -0.000017373 -0.000811883 -0.000837136 48 8 -0.000032884 -0.000242443 0.000254816 49 8 0.000291072 0.001070756 0.000110080 50 8 0.000369452 0.000827173 0.000873745 51 6 -0.000139359 -0.000177892 -0.000089737 52 1 0.000054174 0.000098644 -0.000014901 53 1 0.000014915 0.000013653 0.000039453 54 1 0.000006141 0.000023658 -0.000076652 55 8 -0.002167413 0.001006287 -0.001191684 56 6 0.000484189 0.000290136 0.001363296 57 1 0.000147209 -0.000179721 -0.000464363 58 1 0.000112527 -0.000229919 -0.000341877 59 1 0.000259336 -0.000322787 0.000160656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699499 RMS 0.000849534 Leave Link 716 at Mon Dec 8 19:51:45 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 0.029007208 RMS 0.004300651 Search for a local minimum. Step number 64 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43007D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 63 64 DE= -1.02D-04 DEPred=-1.08D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 1.7087D+00 2.9965D+00 Trust test= 9.43D-01 RLast= 9.99D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00114 0.00152 0.00239 0.00312 Eigenvalues --- 0.00586 0.00668 0.00712 0.00789 0.01127 Eigenvalues --- 0.01195 0.01314 0.01420 0.01452 0.01665 Eigenvalues --- 0.01805 0.01840 0.01957 0.02130 0.02176 Eigenvalues --- 0.02298 0.02394 0.02500 0.02766 0.02886 Eigenvalues --- 0.03088 0.03154 0.03253 0.03350 0.03455 Eigenvalues --- 0.03598 0.03665 0.03912 0.03950 0.04380 Eigenvalues --- 0.04574 0.04722 0.04920 0.05114 0.05422 Eigenvalues --- 0.05622 0.05812 0.05954 0.06231 0.06635 Eigenvalues --- 0.06746 0.07143 0.07203 0.07401 0.07955 Eigenvalues --- 0.08228 0.09262 0.09837 0.09943 0.10199 Eigenvalues --- 0.10354 0.10853 0.11569 0.11796 0.12505 Eigenvalues --- 0.12831 0.13319 0.13796 0.14400 0.14781 Eigenvalues --- 0.15045 0.15244 0.15282 0.15463 0.15656 Eigenvalues --- 0.15852 0.15917 0.15947 0.15976 0.15982 Eigenvalues --- 0.15998 0.16005 0.16037 0.16050 0.16126 Eigenvalues --- 0.16243 0.16519 0.16633 0.16672 0.16913 Eigenvalues --- 0.17107 0.17620 0.17969 0.19461 0.19673 Eigenvalues --- 0.20164 0.20744 0.21170 0.21970 0.22269 Eigenvalues --- 0.23099 0.23623 0.23776 0.24294 0.24569 Eigenvalues --- 0.24932 0.25105 0.25144 0.25213 0.25509 Eigenvalues --- 0.25687 0.26943 0.27623 0.27876 0.28910 Eigenvalues --- 0.29865 0.30248 0.31235 0.32878 0.33179 Eigenvalues --- 0.33521 0.33759 0.34007 0.34183 0.34215 Eigenvalues --- 0.34261 0.34362 0.34385 0.34430 0.34549 Eigenvalues --- 0.34612 0.34655 0.34736 0.34806 0.35051 Eigenvalues --- 0.35574 0.35825 0.36421 0.37776 0.38839 Eigenvalues --- 0.39681 0.40861 0.41377 0.42487 0.42901 Eigenvalues --- 0.43224 0.43412 0.43480 0.43566 0.43633 Eigenvalues --- 0.43799 0.43938 0.44298 0.44428 0.44660 Eigenvalues --- 0.45567 0.46493 0.47398 0.49369 0.49803 Eigenvalues --- 0.50973 0.51685 0.53902 0.55448 0.59753 Eigenvalues --- 0.61190 0.62842 0.65422 0.66780 0.67149 Eigenvalues --- 0.69806 0.74092 0.93184 1.75401 3.16429 Eigenvalues --- 21.19164 RFO step: Lambda=-4.00056110D-04 EMin= 9.73691521D-05 Quartic linear search produced a step of -0.22366. Iteration 1 RMS(Cart)= 0.06338256 RMS(Int)= 0.00074039 Iteration 2 RMS(Cart)= 0.00196560 RMS(Int)= 0.00007153 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00007153 ITry= 1 IFail=0 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80063 0.00034 0.00025 -0.00062 -0.00036 2.80027 R2 2.91248 0.00270 -0.00035 0.00150 0.00115 2.91363 R3 3.14190 -0.00198 -0.00108 0.00522 0.00414 3.14604 R4 3.15158 0.00118 0.00120 -0.00606 -0.00485 3.14673 R5 2.76504 0.00443 -0.00067 0.00125 0.00058 2.76562 R6 2.06580 -0.00005 0.00040 -0.00069 -0.00029 2.06551 R7 2.06698 0.00010 -0.00010 0.00066 0.00056 2.06754 R8 2.87617 -0.00201 -0.00026 0.00075 0.00050 2.87667 R9 2.07084 0.00012 -0.00003 0.00028 0.00026 2.07110 R10 2.76948 -0.00471 -0.00034 0.00102 0.00062 2.77010 R11 2.94372 -0.00001 -0.00073 0.00072 0.00012 2.94384 R12 2.63264 -0.00577 0.00029 0.00024 0.00037 2.63302 R13 2.06843 -0.00014 -0.00016 0.00020 0.00003 2.06846 R14 2.84434 -0.00374 0.00002 -0.00039 -0.00037 2.84397 R15 2.91920 -0.00140 -0.00122 0.00301 0.00174 2.92094 R16 2.55411 -0.00451 0.00009 -0.00076 -0.00069 2.55343 R17 2.59540 0.00008 0.00020 0.00014 0.00032 2.59571 R18 2.05615 0.00039 -0.00047 0.00112 0.00065 2.05679 R19 2.50760 -0.00879 -0.00018 0.00030 0.00013 2.50773 R20 2.62531 0.00375 0.00019 -0.00104 -0.00083 2.62448 R21 3.88200 0.00042 -0.00038 0.00060 0.00023 3.88222 R22 2.69088 -0.00054 -0.00016 0.00035 0.00020 2.69108 R23 2.64823 0.00536 0.00002 -0.00015 -0.00012 2.64811 R24 2.33832 0.00075 0.00018 -0.00066 -0.00048 2.33785 R25 2.67183 0.00037 -0.00020 0.00071 0.00051 2.67234 R26 1.91705 0.00009 0.00004 -0.00010 -0.00006 1.91699 R27 2.61185 0.00056 -0.00012 0.00058 0.00046 2.61231 R28 2.56751 0.00015 0.00072 -0.00156 -0.00084 2.56667 R29 2.48492 0.00080 -0.00003 0.00008 0.00005 2.48497 R30 1.90945 0.00030 0.00033 -0.00085 -0.00052 1.90893 R31 1.90590 0.00032 0.00038 -0.00100 -0.00062 1.90528 R32 2.54835 -0.00085 -0.00027 0.00084 0.00056 2.54891 R33 2.07082 0.00009 -0.00014 0.00044 0.00030 2.07113 R34 2.91594 -0.00023 -0.00153 0.00302 0.00162 2.91756 R35 2.65351 0.00072 0.00018 -0.00017 0.00001 2.65353 R36 2.06900 -0.00015 0.00015 -0.00063 -0.00048 2.06852 R37 2.06238 0.00018 -0.00001 0.00008 0.00007 2.06245 R38 3.23543 0.00024 0.00033 -0.00227 -0.00194 3.23349 R39 3.93380 0.00020 0.00006 0.00038 0.00043 3.93424 R40 3.95506 0.00026 -0.00008 0.00194 0.00186 3.95692 R41 3.95508 0.00014 0.00028 0.00013 0.00041 3.95549 R42 1.92900 -0.00020 -0.00003 0.00004 0.00001 1.92901 R43 1.92913 -0.00014 -0.00003 0.00020 0.00017 1.92931 R44 2.01905 -0.00096 -0.00034 0.00130 0.00096 2.02001 R45 1.92875 -0.00026 -0.00007 0.00010 0.00003 1.92878 R46 1.95922 0.00057 0.00016 -0.00061 -0.00045 1.95877 R47 1.93126 -0.00007 0.00004 -0.00013 -0.00009 1.93116 R48 1.92782 -0.00015 -0.00000 -0.00012 -0.00012 1.92770 R49 2.01668 -0.00214 -0.00147 0.00430 0.00283 2.01951 R50 1.92921 0.00006 -0.00003 0.00020 0.00017 1.92938 R51 2.83771 -0.00031 0.00038 -0.00092 -0.00054 2.83717 R52 2.84181 -0.00090 -0.00043 0.00084 0.00041 2.84222 R53 3.10722 0.00109 0.00065 -0.00061 0.00004 3.10726 R54 2.68511 0.00000 -0.00002 -0.00010 -0.00013 2.68498 R55 2.07257 0.00007 -0.00010 0.00034 0.00024 2.07280 R56 2.07668 0.00000 0.00004 -0.00005 -0.00001 2.07668 R57 2.06677 0.00007 0.00011 -0.00018 -0.00006 2.06670 R58 2.70843 -0.00080 0.00017 0.00031 0.00047 2.70891 R59 2.06557 0.00038 -0.00013 0.00016 0.00003 2.06559 R60 2.06954 0.00017 0.00020 -0.00063 -0.00043 2.06911 R61 2.07473 -0.00037 -0.00014 0.00028 0.00014 2.07486 A1 2.15137 0.00197 -0.00119 0.00233 0.00114 2.15251 A2 1.96526 0.00165 0.00017 -0.00072 -0.00055 1.96471 A3 1.93949 -0.00056 -0.00074 0.00379 0.00305 1.94254 A4 1.81491 -0.00243 0.00002 0.00122 0.00124 1.81615 A5 1.76465 0.00039 0.00166 -0.00222 -0.00056 1.76409 A6 1.78536 -0.00186 0.00048 -0.00623 -0.00576 1.77960 A7 2.05556 0.02643 -0.00200 0.00031 -0.00169 2.05387 A8 1.90557 0.00923 -0.00094 0.00103 0.00009 1.90566 A9 1.91614 0.00800 -0.00050 -0.00104 -0.00153 1.91461 A10 1.96990 -0.02901 0.00235 -0.00418 -0.00183 1.96807 A11 1.90091 -0.00224 -0.00041 0.00304 0.00263 1.90354 A12 1.91657 0.00633 -0.00268 0.00617 0.00348 1.92005 A13 1.85328 0.00821 0.00215 -0.00490 -0.00274 1.85053 A14 1.84597 0.00900 -0.00039 0.00091 0.00061 1.84658 A15 1.95425 -0.00921 -0.00016 -0.00023 -0.00057 1.95368 A16 2.04938 -0.00444 0.00220 -0.00222 -0.00016 2.04922 A17 1.86954 0.00020 -0.00188 0.00572 0.00378 1.87332 A18 1.86469 -0.00092 0.00130 -0.00334 -0.00209 1.86260 A19 1.87054 0.00602 -0.00135 -0.00014 -0.00114 1.86939 A20 1.96013 -0.00455 -0.00063 0.00100 0.00072 1.96085 A21 1.94929 0.00377 0.00043 -0.00248 -0.00209 1.94721 A22 1.84823 -0.01507 -0.00081 0.00121 0.00031 1.84854 A23 1.90462 0.00398 -0.00135 0.00374 0.00255 1.90718 A24 1.83157 0.00948 0.00105 -0.00301 -0.00192 1.82965 A25 1.99367 -0.00360 0.00032 -0.00215 -0.00187 1.99180 A26 1.93007 0.00050 0.00038 0.00275 0.00308 1.93314 A27 2.06936 -0.02474 -0.00031 0.00142 0.00119 2.07054 A28 2.32939 0.02302 -0.00226 0.00466 0.00246 2.33185 A29 1.87336 0.00155 -0.00045 0.00077 0.00034 1.87370 A30 2.12118 -0.00141 0.00037 -0.00066 -0.00028 2.12090 A31 1.95929 0.00378 0.00034 -0.00041 -0.00007 1.95922 A32 2.19695 -0.00254 -0.00107 0.00206 0.00100 2.19794 A33 1.84551 -0.00032 -0.00001 -0.00018 -0.00020 1.84531 A34 2.01658 -0.01211 -0.00163 0.00242 0.00075 2.01733 A35 2.40438 0.01259 0.00196 -0.00469 -0.00275 2.40164 A36 2.29843 0.00201 -0.00048 0.00068 0.00019 2.29861 A37 1.89410 -0.00148 -0.00022 0.00076 0.00054 1.89464 A38 2.08575 -0.00075 0.00004 0.00061 0.00064 2.08638 A39 2.25893 0.00030 -0.00028 0.00025 -0.00003 2.25890 A40 1.92892 -0.00006 0.00002 -0.00043 -0.00041 1.92851 A41 2.09468 -0.00026 0.00025 0.00017 0.00042 2.09511 A42 1.99181 -0.00038 0.00026 -0.00070 -0.00044 1.99137 A43 2.19033 0.00062 -0.00020 0.00054 0.00033 2.19066 A44 2.10084 -0.00024 -0.00008 0.00020 0.00012 2.10096 A45 2.04603 -0.00015 -0.00009 0.00013 0.00005 2.04608 A46 2.15104 0.00054 0.00002 0.00019 0.00021 2.15125 A47 2.08586 -0.00038 0.00005 -0.00026 -0.00021 2.08565 A48 2.02226 -0.00008 -0.00235 0.00590 0.00362 2.02589 A49 2.12210 -0.00009 -0.00247 0.00599 0.00359 2.12568 A50 2.04565 -0.00011 -0.00273 0.00685 0.00420 2.04984 A51 1.98435 -0.00075 0.00020 -0.00065 -0.00045 1.98390 A52 1.85207 -0.00343 0.00034 -0.00103 -0.00070 1.85136 A53 2.21142 0.00306 0.00000 0.00037 0.00038 2.21181 A54 2.21967 0.00037 -0.00035 0.00067 0.00033 2.22000 A55 1.91405 0.00108 0.00151 -0.00208 -0.00074 1.91332 A56 1.83480 -0.00513 -0.00134 0.00398 0.00324 1.83805 A57 1.95892 0.00246 -0.00197 0.00388 0.00174 1.96066 A58 1.94699 -0.00287 0.00127 -0.00067 0.00045 1.94744 A59 1.92060 -0.00064 0.00124 -0.00304 -0.00169 1.91892 A60 1.88730 0.00495 -0.00086 -0.00174 -0.00280 1.88450 A61 1.84694 -0.00020 -0.00216 0.00029 -0.00132 1.84562 A62 1.92604 0.00088 -0.00039 0.00422 0.00369 1.92973 A63 1.94793 -0.00070 0.00171 -0.00553 -0.00398 1.94395 A64 1.96237 -0.00513 -0.00335 0.01062 0.00714 1.96951 A65 1.90015 0.00509 0.00297 -0.00766 -0.00489 1.89526 A66 1.88129 0.00005 0.00118 -0.00208 -0.00080 1.88049 A67 2.00160 0.00420 -0.00246 0.01030 0.00784 2.00944 A68 1.56796 0.00001 -0.00095 0.00108 0.00013 1.56809 A69 1.56872 0.00081 -0.00038 0.00123 0.00085 1.56957 A70 1.49291 -0.00296 0.00040 -0.00033 0.00008 1.49298 A71 1.66154 0.00152 0.00055 0.00002 0.00056 1.66210 A72 1.98453 -0.00035 -0.00083 0.00152 0.00068 1.98521 A73 1.96599 0.00062 0.00147 -0.00523 -0.00376 1.96224 A74 1.80089 0.00016 -0.00113 0.00453 0.00341 1.80430 A75 1.86483 -0.00025 0.00019 -0.00033 -0.00015 1.86468 A76 1.92057 0.00008 0.00083 -0.00206 -0.00124 1.91933 A77 1.92749 -0.00026 -0.00055 0.00170 0.00116 1.92865 A78 1.99429 -0.00039 0.00005 0.00035 0.00039 1.99469 A79 1.87077 -0.00070 -0.00019 -0.00110 -0.00129 1.86947 A80 1.93204 0.00055 -0.00034 0.00265 0.00232 1.93436 A81 1.87969 0.00026 0.00020 0.00034 0.00054 1.88023 A82 1.87929 0.00026 0.00025 -0.00098 -0.00074 1.87855 A83 1.90587 0.00002 0.00004 -0.00141 -0.00136 1.90452 A84 2.01017 -0.00011 -0.00149 0.00416 0.00266 2.01284 A85 1.72550 0.00050 0.00011 0.00104 0.00115 1.72666 A86 2.04067 -0.00005 0.00125 -0.00425 -0.00299 2.03768 A87 1.88320 -0.00031 -0.00090 0.00264 0.00174 1.88494 A88 1.87557 -0.00016 0.00023 -0.00036 -0.00013 1.87544 A89 1.91779 0.00017 0.00070 -0.00296 -0.00225 1.91554 A90 1.86664 0.00019 0.00086 -0.00204 -0.00118 1.86546 A91 1.83915 0.00059 -0.00004 0.00136 0.00131 1.84046 A92 1.68463 -0.00079 -0.00203 0.00353 0.00150 1.68613 A93 2.15186 0.00015 -0.00101 0.00307 0.00205 2.15392 A94 1.93240 0.00005 -0.00063 0.00126 0.00063 1.93302 A95 1.92570 -0.00035 0.00250 -0.00666 -0.00416 1.92154 A96 2.08898 -0.00050 -0.00197 0.00402 0.00205 2.09104 A97 1.87989 0.00013 -0.00085 0.00254 0.00169 1.88158 A98 1.92903 -0.00004 0.00108 -0.00254 -0.00146 1.92757 A99 1.94400 0.00004 -0.00001 0.00003 0.00002 1.94402 A100 1.89454 -0.00007 -0.00008 -0.00015 -0.00023 1.89432 A101 1.92104 -0.00004 -0.00001 -0.00020 -0.00021 1.92083 A102 1.89486 -0.00002 -0.00013 0.00030 0.00017 1.89503 A103 2.06829 -0.00258 0.00074 -0.00123 -0.00049 2.06780 A104 1.92782 0.00033 0.00025 -0.00050 -0.00025 1.92758 A105 1.87363 0.00035 0.00072 -0.00107 -0.00035 1.87329 A106 1.93358 -0.00021 -0.00045 -0.00098 -0.00143 1.93215 A107 1.91529 -0.00047 0.00020 -0.00010 0.00011 1.91540 A108 1.91216 -0.00014 -0.00034 0.00095 0.00061 1.91277 A109 1.90080 0.00015 -0.00037 0.00169 0.00131 1.90212 A110 3.23026 0.00233 0.00017 0.00124 0.00141 3.23167 A111 3.15445 -0.00144 0.00095 -0.00031 0.00064 3.15509 A112 2.86662 -0.00080 -0.00038 0.00160 0.00121 2.86784 A113 3.11415 0.00214 0.00153 -0.00752 -0.00599 3.10816 D1 0.41972 0.00087 0.02302 -0.04131 -0.01829 0.40143 D2 2.78854 0.00273 0.02159 -0.03773 -0.01615 2.77239 D3 -1.66346 0.00186 0.02352 -0.04172 -0.01820 -1.68166 D4 -0.62242 0.00089 0.03138 -0.06486 -0.03347 -0.65590 D5 -2.93431 -0.00148 0.03215 -0.06853 -0.03638 -2.97070 D6 1.47876 0.00148 0.03151 -0.06748 -0.03597 1.44278 D7 0.64691 0.00311 0.02184 -0.04718 -0.02534 0.62157 D8 -1.43585 -0.00457 0.02320 -0.05089 -0.02768 -1.46353 D9 2.78359 -0.00185 0.01932 -0.04138 -0.02207 2.76153 D10 -3.03859 0.00136 -0.00257 -0.00738 -0.00996 -3.04855 D11 -1.00811 0.00216 -0.00513 -0.00013 -0.00537 -1.01348 D12 1.16677 -0.00149 -0.00531 -0.00242 -0.00764 1.15913 D13 -0.90808 -0.00219 -0.00412 -0.00447 -0.00859 -0.91667 D14 1.12240 -0.00139 -0.00668 0.00278 -0.00400 1.11840 D15 -2.98591 -0.00504 -0.00686 0.00049 -0.00627 -2.99218 D16 1.14445 0.00301 -0.00480 -0.00044 -0.00522 1.13923 D17 -3.10824 0.00382 -0.00735 0.00682 -0.00064 -3.10888 D18 -0.93337 0.00016 -0.00754 0.00452 -0.00291 -0.93628 D19 2.31547 -0.01125 -0.01431 0.02496 0.01062 2.32609 D20 -1.95154 -0.00523 -0.01597 0.02933 0.01330 -1.93824 D21 0.04438 -0.00332 -0.01601 0.02815 0.01215 0.05653 D22 -0.08769 0.00749 0.03360 -0.06839 -0.03474 -0.12243 D23 -2.18296 0.01324 0.03209 -0.06879 -0.03674 -2.21970 D24 2.05274 0.00913 0.03490 -0.07110 -0.03623 2.01650 D25 -2.15554 -0.00063 0.03171 -0.06565 -0.03385 -2.18939 D26 2.03238 0.00513 0.03019 -0.06605 -0.03585 1.99652 D27 -0.01511 0.00101 0.03301 -0.06836 -0.03535 -0.05046 D28 2.12848 -0.00327 0.03390 -0.07056 -0.03666 2.09182 D29 0.03321 0.00249 0.03238 -0.07096 -0.03866 -0.00545 D30 -2.01428 -0.00162 0.03520 -0.07327 -0.03815 -2.05243 D31 2.11667 0.00366 -0.00789 0.02591 0.01805 2.13473 D32 -2.18229 0.00825 -0.00689 0.02184 0.01495 -2.16734 D33 -0.10434 0.00254 -0.00759 0.02769 0.02008 -0.08425 D34 0.83927 -0.00696 0.01153 -0.01977 -0.00818 0.83109 D35 -2.12010 -0.00482 0.03125 -0.07574 -0.04443 -2.16453 D36 2.90350 -0.00514 0.01214 -0.02343 -0.01130 2.89220 D37 -0.05588 -0.00299 0.03186 -0.07941 -0.04755 -0.10342 D38 -1.22181 -0.00325 0.01341 -0.02636 -0.01302 -1.23483 D39 2.10200 -0.00111 0.03313 -0.08233 -0.04927 2.05273 D40 0.12062 -0.00047 0.02809 -0.07230 -0.04416 0.07646 D41 -2.00668 0.00534 0.03362 -0.08769 -0.05408 -2.06075 D42 2.18505 0.00515 0.03127 -0.08428 -0.05292 2.13213 D43 -2.07501 -0.00598 0.02837 -0.07040 -0.04204 -2.11704 D44 2.08088 -0.00016 0.03391 -0.08579 -0.05195 2.02893 D45 -0.01058 -0.00036 0.03155 -0.08238 -0.05079 -0.06138 D46 2.14692 -0.01610 0.02653 -0.06706 -0.04051 2.10641 D47 0.01962 -0.01029 0.03207 -0.08245 -0.05043 -0.03080 D48 -2.07184 -0.01048 0.02971 -0.07904 -0.04927 -2.12111 D49 0.00743 -0.00103 0.01105 -0.02990 -0.01888 -0.01146 D50 -3.02539 0.00066 0.01422 -0.03933 -0.02516 -3.05055 D51 3.01080 0.00032 -0.00419 0.01294 0.00876 3.01956 D52 -0.02202 0.00201 -0.00102 0.00351 0.00249 -0.01953 D53 2.97959 -0.00441 -0.01634 0.04403 0.02765 3.00724 D54 -0.15508 -0.00420 -0.01510 0.04151 0.02639 -0.12870 D55 0.00551 -0.00008 0.00173 -0.00743 -0.00570 -0.00019 D56 -3.12917 0.00013 0.00298 -0.00994 -0.00697 -3.13613 D57 0.02877 -0.00313 -0.00015 0.00201 0.00186 0.03063 D58 3.01010 -0.00077 0.00165 -0.01019 -0.00855 3.00156 D59 -2.99838 -0.00147 0.00306 -0.00770 -0.00465 -3.00303 D60 -0.01705 0.00090 0.00486 -0.01990 -0.01505 -0.03210 D61 3.00746 0.00050 -0.00520 0.01620 0.01099 3.01845 D62 -0.02432 0.00305 0.00126 -0.00670 -0.00544 -0.02976 D63 0.08172 0.00161 -0.00703 0.03136 0.02432 0.10605 D64 -2.95005 0.00415 -0.00057 0.00846 0.00790 -2.94215 D65 0.87139 -0.00269 0.00060 0.00441 0.00501 0.87640 D66 -2.30002 -0.00024 0.00180 -0.00270 -0.00090 -2.30092 D67 -2.50073 -0.00254 0.00273 -0.01210 -0.00937 -2.51010 D68 0.61106 -0.00009 0.00393 -0.01921 -0.01528 0.59577 D69 -1.95094 -0.00039 0.00291 -0.00009 0.00281 -1.94813 D70 -0.02215 -0.00084 0.00154 0.00465 0.00618 -0.01597 D71 1.98133 -0.00105 0.00284 0.00060 0.00343 1.98476 D72 0.82137 -0.00217 0.00509 -0.01662 -0.01152 0.80985 D73 2.75016 -0.00263 0.00372 -0.01188 -0.00815 2.74201 D74 -1.52954 -0.00283 0.00502 -0.01592 -0.01090 -1.54044 D75 -0.03873 0.00203 0.00416 -0.01612 -0.01196 -0.05069 D76 -3.14090 0.00252 0.00448 -0.01588 -0.01140 3.13089 D77 2.98317 -0.00076 -0.00290 0.00884 0.00594 2.98911 D78 -0.11900 -0.00027 -0.00259 0.00908 0.00650 -0.11250 D79 0.01160 -0.00186 -0.00186 0.00879 0.00693 0.01853 D80 -3.13695 -0.00207 -0.00311 0.01132 0.00820 -3.12875 D81 -3.03581 0.00011 0.00372 -0.01085 -0.00713 -3.04294 D82 0.09882 -0.00009 0.00247 -0.00832 -0.00586 0.09296 D83 -3.08365 -0.00002 0.00068 -0.00508 -0.00440 -3.08805 D84 0.07957 0.00050 0.00195 -0.00695 -0.00500 0.07456 D85 0.09311 0.00040 0.00098 -0.00488 -0.00390 0.08921 D86 -3.02686 0.00093 0.00224 -0.00675 -0.00450 -3.03136 D87 -3.11799 -0.00027 0.00012 -0.00037 -0.00025 -3.11824 D88 -0.00054 -0.00012 -0.00084 0.00274 0.00190 0.00136 D89 0.04648 0.00029 0.00146 -0.00234 -0.00088 0.04559 D90 -3.11926 0.00044 0.00049 0.00078 0.00127 -3.11799 D91 -3.02070 0.00039 0.00286 -0.00458 -0.00170 -3.02241 D92 -0.34230 -0.00028 -0.01393 0.04092 0.02698 -0.31533 D93 0.14409 0.00023 0.00379 -0.00758 -0.00378 0.14031 D94 2.82249 -0.00043 -0.01300 0.03792 0.02490 2.84739 D95 -0.03692 -0.00029 0.00025 -0.00035 -0.00010 -0.03702 D96 3.08001 -0.00013 -0.00074 0.00284 0.00210 3.08211 D97 3.12072 0.00014 -0.00261 0.00635 0.00373 3.12445 D98 -0.01253 0.00041 -0.00112 0.00332 0.00221 -0.01032 D99 -0.08963 -0.00086 -0.03601 0.08501 0.04905 -0.04058 D100 2.01418 -0.00284 -0.03970 0.09645 0.05684 2.07101 D101 -2.18560 -0.00259 -0.03837 0.09539 0.05701 -2.12859 D102 -2.16294 0.00243 -0.03767 0.08547 0.04775 -2.11519 D103 -0.05913 0.00045 -0.04136 0.09691 0.05553 -0.00360 D104 2.02428 0.00070 -0.04004 0.09585 0.05571 2.07999 D105 2.00598 0.00175 -0.03943 0.09079 0.05140 2.05738 D106 -2.17340 -0.00024 -0.04312 0.10224 0.05919 -2.11421 D107 -0.08999 0.00001 -0.04179 0.10118 0.05936 -0.03062 D108 -1.07305 -0.00232 -0.00375 -0.01017 -0.01367 -1.08673 D109 1.06367 0.00031 -0.00230 -0.01233 -0.01463 1.04904 D110 -3.08896 -0.00047 -0.00053 -0.01611 -0.01688 -3.10584 D111 1.80062 -0.00054 -0.00573 0.00463 -0.00111 1.79952 D112 -0.51652 -0.00125 -0.00502 0.00127 -0.00375 -0.52027 D113 -2.49250 -0.00074 -0.00697 0.00681 -0.00016 -2.49266 D114 0.17129 0.00045 0.00375 -0.01249 -0.00873 0.16255 D115 2.29611 0.00033 0.00450 -0.01582 -0.01132 2.28479 D116 -1.90844 0.00043 0.00389 -0.01365 -0.00975 -1.91819 D117 3.03558 -0.00024 0.00349 -0.01153 -0.00804 3.02754 D118 -1.12278 -0.00036 0.00424 -0.01486 -0.01063 -1.13341 D119 0.95586 -0.00026 0.00363 -0.01269 -0.00906 0.94680 D120 -2.70802 -0.00072 0.00510 -0.01653 -0.01143 -2.71945 D121 -0.63618 -0.00036 0.00569 -0.01900 -0.01331 -0.64949 D122 1.44070 -0.00032 0.00501 -0.01900 -0.01399 1.42671 D123 -0.59426 0.00010 0.00610 -0.02199 -0.01588 -0.61014 D124 1.47758 0.00047 0.00669 -0.02446 -0.01776 1.45982 D125 -2.72872 0.00050 0.00602 -0.02446 -0.01844 -2.74716 D126 1.48857 -0.00023 0.00578 -0.01998 -0.01421 1.47437 D127 -2.72278 0.00013 0.00637 -0.02245 -0.01608 -2.73886 D128 -0.64589 0.00017 0.00570 -0.02245 -0.01676 -0.66266 D129 -2.89227 -0.00007 0.00186 -0.00712 -0.00526 -2.89754 D130 -0.81114 -0.00047 0.00201 -0.00724 -0.00524 -0.81637 D131 1.26583 -0.00055 0.00176 -0.00811 -0.00635 1.25947 D132 0.52429 0.00072 0.00224 -0.00872 -0.00648 0.51781 D133 2.60543 0.00033 0.00239 -0.00884 -0.00645 2.59898 D134 -1.60080 0.00025 0.00214 -0.00971 -0.00757 -1.60836 D135 -2.92306 0.00251 0.00286 -0.00509 -0.00223 -2.92529 D136 -0.92211 0.00240 0.00131 0.00022 0.00153 -0.92058 D137 1.13256 0.00291 0.00279 -0.00454 -0.00175 1.13081 D138 0.24597 0.00036 0.00133 0.00243 0.00376 0.24973 D139 2.24692 0.00026 -0.00022 0.00774 0.00752 2.25444 D140 -1.98159 0.00076 0.00126 0.00297 0.00424 -1.97736 D141 -2.04461 0.00008 -0.02031 0.04381 0.02351 -2.02110 D142 -0.10878 -0.00005 -0.02044 0.04349 0.02305 -0.08572 D143 2.33468 -0.00014 -0.02000 0.04247 0.02246 2.35714 D144 2.59157 -0.00001 0.02054 -0.04909 -0.02855 2.56302 D145 -1.62456 -0.00004 0.02054 -0.04918 -0.02864 -1.65320 D146 0.48343 -0.00006 0.02110 -0.05050 -0.02940 0.45403 D147 0.66980 0.00009 -0.02542 0.04823 0.02282 0.69261 D148 2.75749 -0.00009 -0.02459 0.04718 0.02259 2.78008 D149 -1.45227 0.00019 -0.02485 0.04802 0.02317 -1.42910 Item Value Threshold Converged? Maximum Force 0.029007 0.000450 NO RMS Force 0.004301 0.000300 NO Maximum Displacement 0.303108 0.001800 NO RMS Displacement 0.063519 0.001200 NO Predicted change in Energy=-2.281517D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:51:45 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.078415 14.309796 -0.379131 2 8 0 21.230211 13.956858 -1.242057 3 8 0 19.758832 13.586948 0.944719 4 8 0 20.054459 15.924445 0.025751 5 6 0 20.763778 16.856050 -0.852213 6 1 0 20.664834 16.519950 -1.887559 7 1 0 21.824263 16.880528 -0.584227 8 6 0 20.263493 18.287591 -0.719181 9 1 0 20.796239 18.862319 -1.485365 10 8 0 18.830719 18.396183 -1.009260 11 6 0 18.152883 19.152479 -0.055359 12 1 0 17.638049 20.005040 -0.509446 13 7 0 17.050802 18.269257 0.464495 14 6 0 17.350933 17.000654 0.819950 15 1 0 18.361847 16.607970 0.727843 16 7 0 16.272156 16.303656 1.153799 17 6 0 15.196588 17.162262 0.967357 18 6 0 13.790371 16.947196 1.032478 19 8 0 13.164278 15.898953 1.231722 20 7 0 13.093059 18.150602 0.776814 21 1 0 12.085062 18.070469 0.857962 22 6 0 13.672099 19.353829 0.419163 23 7 0 12.842249 20.414084 0.240350 24 1 0 13.268050 21.254800 -0.123408 25 1 0 11.851624 20.294783 0.095590 26 7 0 14.968937 19.514604 0.272337 27 6 0 15.686580 18.406198 0.547569 28 6 0 20.512474 19.011147 0.637748 29 1 0 20.924987 18.300881 1.363389 30 6 0 19.129380 19.535779 1.079857 31 1 0 18.797946 19.110026 2.032257 32 1 0 19.191031 20.618455 1.203012 33 8 0 21.371874 20.113649 0.504850 34 78 0 16.574280 14.295386 1.463734 35 7 0 18.163680 14.736311 2.734063 36 7 0 14.928524 13.862152 0.243794 37 7 0 17.356022 12.354055 1.426131 38 1 0 16.967192 11.740850 0.709623 39 1 0 18.362532 12.585811 1.151722 40 1 0 17.348624 11.838516 2.307366 41 1 0 14.595403 12.899957 0.314323 42 1 0 14.156022 14.486198 0.540805 43 1 0 15.146363 14.043134 -0.738106 44 1 0 18.244931 15.728051 2.961794 45 1 0 18.104999 14.233172 3.620481 46 1 0 19.019797 14.417924 2.178784 47 15 0 22.952318 19.742126 -0.035507 48 8 0 23.019138 20.126737 -1.485234 49 8 0 23.230833 18.351839 0.466158 50 8 0 23.735718 20.846773 0.897085 51 6 0 24.442073 21.915687 0.282879 52 1 0 24.367946 22.789289 0.942023 53 1 0 25.503403 21.656453 0.164447 54 1 0 24.029329 22.152698 -0.701776 55 8 0 18.636651 14.136871 -1.194129 56 6 0 18.587146 14.499837 -2.580023 57 1 0 19.502512 14.187634 -3.089360 58 1 0 17.725545 13.987716 -3.020751 59 1 0 18.454410 15.583897 -2.692880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282889 0.0617661 0.0463433 Leave Link 202 at Mon Dec 8 19:51:45 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4732.8930752691 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:51:45 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= 19306 NPrTT= 120500 LenC2= 15365 LenP2D= 51153. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.15D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 563 563 563 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:51:45 2025, MaxMem= 4026531840 cpu: 10.3 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:51:45 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001330 0.012284 -0.030792 Rot= 1.000000 -0.000205 0.000303 0.000286 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31102228577 Leave Link 401 at Mon Dec 8 19:51:47 2025, MaxMem= 4026531840 cpu: 36.3 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= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.46218844146 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.46218844146 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-03 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.960 Goal= None Shift= 0.000 GapD= 1.960 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.67D-04 MaxDP=1.27D-02 OVMax= 1.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.67D-04 CP: 1.00D+00 E= -2465.47481998683 Delta-E= -0.012631545370 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47481998683 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.566D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D-01 0.106D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=2.73D-03 DE=-1.26D-02 OVMax= 3.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.82D-05 CP: 1.00D+00 1.08D+00 E= -2465.47487609871 Delta-E= -0.000056111885 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.47487609871 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01 Coeff-Com: -0.395D-01 0.614D+00 0.425D+00 Coeff-En: 0.000D+00 0.305D+00 0.695D+00 Coeff: -0.119D-01 0.398D+00 0.614D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=3.46D-03 DE=-5.61D-05 OVMax= 4.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 1.00D+00 1.09D+00 3.22D-01 E= -2465.47491300977 Delta-E= -0.000036911058 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47491300977 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 Coeff-Com: -0.103D-01 0.134D+00 0.433D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.419D+00 0.581D+00 Coeff: -0.102D-01 0.133D+00 0.433D+00 0.444D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.68D-03 DE=-3.69D-05 OVMax= 2.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 1.09D+00 6.06D-01 5.28D-01 E= -2465.47498282965 Delta-E= -0.000069819883 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47498282965 IErMin= 5 ErrMin= 4.55D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 9.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.189D-01 0.216D+00 0.265D+00 0.503D+00 Coeff: -0.227D-02 0.189D-01 0.216D+00 0.265D+00 0.503D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.89D-04 DE=-6.98D-05 OVMax= 2.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.09D+00 6.20D-01 5.75D-01 6.65D-01 E= -2465.47498420019 Delta-E= -0.000001370541 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47498420019 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.969D-02 0.517D-01 0.755D-01 0.250D+00 0.632D+00 Coeff: 0.195D-03-0.969D-02 0.517D-01 0.755D-01 0.250D+00 0.632D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=4.45D-05 DE=-1.37D-06 OVMax= 8.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.59D-07 CP: 1.00D+00 1.09D+00 6.25D-01 5.83D-01 7.03D-01 CP: 7.62D-01 E= -2465.47498428736 Delta-E= -0.000000087168 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47498428736 IErMin= 7 ErrMin= 3.28D-06 ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.730D-02 0.135D-01 0.236D-01 0.106D+00 0.363D+00 Coeff-Com: 0.501D+00 Coeff: 0.292D-03-0.730D-02 0.135D-01 0.236D-01 0.106D+00 0.363D+00 Coeff: 0.501D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=2.39D-05 DE=-8.72D-08 OVMax= 3.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.09D+00 6.25D-01 5.86D-01 7.15D-01 CP: 8.25D-01 8.02D-01 E= -2465.47498430127 Delta-E= -0.000000013912 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47498430127 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.271D-02-0.740D-03 0.121D-02 0.208D-01 0.108D+00 Coeff-Com: 0.302D+00 0.572D+00 Coeff: 0.143D-03-0.271D-02-0.740D-03 0.121D-02 0.208D-01 0.108D+00 Coeff: 0.302D+00 0.572D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.14D-05 DE=-1.39D-08 OVMax= 1.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 1.00D+00 1.09D+00 6.26D-01 5.87D-01 7.22D-01 CP: 8.48D-01 9.04D-01 7.53D-01 E= -2465.47498430383 Delta-E= -0.000000002559 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47498430383 IErMin= 9 ErrMin= 6.55D-07 ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-04-0.146D-03-0.319D-02-0.408D-02-0.918D-02-0.884D-02 Coeff-Com: 0.812D-01 0.350D+00 0.594D+00 Coeff: 0.294D-04-0.146D-03-0.319D-02-0.408D-02-0.918D-02-0.884D-02 Coeff: 0.812D-01 0.350D+00 0.594D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=5.37D-06 DE=-2.56D-09 OVMax= 7.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 1.09D+00 6.26D-01 5.87D-01 7.24D-01 CP: 8.58D-01 9.40D-01 8.83D-01 8.05D-01 E= -2465.47498430424 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47498430424 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-05 0.338D-03-0.176D-02-0.257D-02-0.853D-02-0.215D-01 Coeff-Com: 0.498D-03 0.116D+00 0.343D+00 0.575D+00 Coeff: -0.463D-05 0.338D-03-0.176D-02-0.257D-02-0.853D-02-0.215D-01 Coeff: 0.498D-03 0.116D+00 0.343D+00 0.575D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.79D-06 DE=-4.12D-10 OVMax= 2.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.09D+00 6.26D-01 5.87D-01 7.24D-01 CP: 8.61D-01 9.60D-01 9.03D-01 8.86D-01 7.55D-01 E= -2465.47498430431 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 8.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47498430431 IErMin=11 ErrMin= 8.78D-08 ErrMax= 8.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 6.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-05 0.215D-03-0.569D-03-0.914D-03-0.365D-02-0.112D-01 Coeff-Com: -0.109D-01 0.187D-01 0.116D+00 0.336D+00 0.556D+00 Coeff: -0.663D-05 0.215D-03-0.569D-03-0.914D-03-0.365D-02-0.112D-01 Coeff: -0.109D-01 0.187D-01 0.116D+00 0.336D+00 0.556D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=7.61D-07 DE=-6.46D-11 OVMax= 1.18D-06 SCF Done: E(RB3LYP) = -2465.47498430 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0386 KE= 2.373796507323D+03 PE=-1.523472437783D+04 EE= 5.662559810932D+03 Leave Link 502 at Mon Dec 8 19:52:19 2025, MaxMem= 4026531840 cpu: 759.1 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:52:19 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= 19306 NPrTT= 120500 LenC2= 15365 LenP2D= 51153. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:52:19 2025, MaxMem= 4026531840 cpu: 8.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:52:19 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:52:29 2025, MaxMem= 4026531840 cpu: 225.0 elap: 9.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.30076370D+01-3.06884691D+00 2.05281046D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001315381 0.000365540 0.004173169 2 8 -0.000025236 0.000000109 -0.000651992 3 8 -0.001152835 0.000724333 0.002075582 4 8 -0.000121378 -0.001054485 -0.002269173 5 6 -0.000080976 0.000102000 0.000490207 6 1 -0.000592191 0.000244922 0.000171409 7 1 -0.000013960 -0.000843237 0.000529134 8 6 0.000025306 0.002489066 0.000176539 9 1 -0.000282492 -0.000047934 -0.000385482 10 8 0.000896522 0.000761085 0.000172254 11 6 -0.000370561 0.001950400 0.000351220 12 1 0.000173146 -0.000008047 0.000117634 13 7 0.000423868 -0.002718610 0.000330904 14 6 0.000553309 -0.000410153 0.000590359 15 1 -0.000039588 -0.000788786 0.000000874 16 7 -0.000953425 -0.001280403 -0.000694645 17 6 -0.000716051 0.000942276 0.001428778 18 6 0.001127349 0.001355816 -0.000844696 19 8 -0.000894302 -0.000586876 0.000233721 20 7 0.000112324 0.000061367 0.000296612 21 1 -0.000114732 -0.000124881 -0.000174997 22 6 -0.000674417 -0.000467528 -0.000281137 23 7 0.000272638 -0.000037056 0.001309430 24 1 0.000059618 0.000212334 -0.000447968 25 1 -0.000312829 -0.000028279 -0.000590947 26 7 0.000686557 -0.000516410 0.000076679 27 6 0.000631353 0.001361577 -0.000203791 28 6 0.001390301 -0.002065968 0.002175516 29 1 -0.000021643 -0.000334420 -0.000121958 30 6 -0.001843421 0.000445774 -0.003269653 31 1 0.000531949 -0.000151252 -0.000021037 32 1 -0.000108486 0.000296204 -0.000795771 33 8 -0.000684795 -0.000061496 0.000609366 34 78 0.000626890 0.000014669 -0.000004650 35 7 0.002519181 -0.000667755 -0.002663417 36 7 0.000288345 -0.001139891 -0.001151114 37 7 0.003923413 0.001266782 -0.000079012 38 1 0.000072273 0.000342275 -0.000170522 39 1 -0.002611915 -0.000863581 0.000039704 40 1 0.000109801 -0.000261054 -0.000125621 41 1 0.000458029 0.000155626 0.000188595 42 1 -0.000230673 0.000726723 0.000414414 43 1 -0.000157029 -0.000044279 0.000021922 44 1 0.000189175 -0.000083557 -0.000543564 45 1 0.000817448 -0.000130011 -0.000267165 46 1 -0.001114338 0.000363019 0.000797355 47 15 0.000454396 -0.001428024 -0.000726341 48 8 -0.000128543 -0.000282918 0.000167478 49 8 -0.000014099 0.001121288 -0.000116129 50 8 0.000274216 0.000907460 0.000857306 51 6 -0.000147989 -0.000169878 -0.000119900 52 1 0.000039034 0.000100481 -0.000012599 53 1 0.000007355 0.000007401 0.000047890 54 1 0.000009492 0.000015096 -0.000085733 55 8 -0.003049023 0.000678150 -0.001797775 56 6 0.000595978 0.000460580 0.001658363 57 1 0.000148029 -0.000210955 -0.000561891 58 1 0.000080170 -0.000253084 -0.000396792 59 1 0.000274845 -0.000411543 0.000073058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173169 RMS 0.000977493 Leave Link 716 at Mon Dec 8 19:52:29 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 0.024543392 RMS 0.003628422 Search for a local minimum. Step number 65 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36284D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 64 65 DE= -4.17D-04 DEPred=-2.28D-04 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.8737D+00 9.1008D-01 Trust test= 1.83D+00 RLast= 3.03D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 ITU= -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00116 0.00150 0.00241 0.00336 Eigenvalues --- 0.00577 0.00666 0.00704 0.00872 0.01114 Eigenvalues --- 0.01196 0.01322 0.01417 0.01470 0.01654 Eigenvalues --- 0.01820 0.01835 0.01956 0.02108 0.02162 Eigenvalues --- 0.02314 0.02391 0.02475 0.02754 0.02834 Eigenvalues --- 0.03083 0.03164 0.03263 0.03386 0.03541 Eigenvalues --- 0.03588 0.03673 0.03911 0.03947 0.04350 Eigenvalues --- 0.04568 0.04701 0.04880 0.05128 0.05434 Eigenvalues --- 0.05615 0.05807 0.05949 0.06289 0.06577 Eigenvalues --- 0.06762 0.07128 0.07230 0.07563 0.07989 Eigenvalues --- 0.08251 0.09202 0.09842 0.09954 0.10193 Eigenvalues --- 0.10358 0.10851 0.11595 0.11810 0.12515 Eigenvalues --- 0.12834 0.13338 0.13939 0.13966 0.14807 Eigenvalues --- 0.15066 0.15261 0.15328 0.15374 0.15693 Eigenvalues --- 0.15857 0.15881 0.15955 0.15978 0.15984 Eigenvalues --- 0.15993 0.16005 0.16028 0.16081 0.16123 Eigenvalues --- 0.16256 0.16538 0.16597 0.16659 0.16879 Eigenvalues --- 0.17091 0.17600 0.18037 0.19407 0.19680 Eigenvalues --- 0.20054 0.20755 0.21197 0.21364 0.22220 Eigenvalues --- 0.22888 0.23608 0.23787 0.24273 0.24481 Eigenvalues --- 0.24931 0.25044 0.25147 0.25236 0.25574 Eigenvalues --- 0.25671 0.26746 0.27631 0.27823 0.28884 Eigenvalues --- 0.30095 0.30486 0.31802 0.33026 0.33116 Eigenvalues --- 0.33403 0.33645 0.34109 0.34187 0.34230 Eigenvalues --- 0.34344 0.34364 0.34419 0.34430 0.34483 Eigenvalues --- 0.34610 0.34662 0.34741 0.34764 0.35061 Eigenvalues --- 0.35722 0.36095 0.36821 0.38422 0.39103 Eigenvalues --- 0.39749 0.41131 0.42329 0.42627 0.43033 Eigenvalues --- 0.43384 0.43467 0.43515 0.43584 0.43627 Eigenvalues --- 0.43798 0.43967 0.44298 0.44352 0.44733 Eigenvalues --- 0.45721 0.47269 0.49329 0.49762 0.50179 Eigenvalues --- 0.50958 0.53481 0.54559 0.59191 0.60858 Eigenvalues --- 0.62650 0.64835 0.66604 0.66892 0.67990 Eigenvalues --- 0.70769 0.84705 0.93475 1.90809 3.38575 Eigenvalues --- 13.58398 RFO step: Lambda=-1.04885985D-03 EMin= 5.58106963D-06 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13587812 RMS(Int)= 0.00364862 Iteration 2 RMS(Cart)= 0.00860804 RMS(Int)= 0.00035793 Iteration 3 RMS(Cart)= 0.00002179 RMS(Int)= 0.00035782 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035782 ITry= 1 IFail=0 DXMaxC= 6.42D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80027 0.00036 -0.00073 0.00025 -0.00048 2.79979 R2 2.91363 0.00168 0.00229 -0.00227 0.00003 2.91365 R3 3.14604 -0.00249 0.00827 -0.00516 0.00311 3.14914 R4 3.14673 0.00217 -0.00971 0.00530 -0.00441 3.14231 R5 2.76562 0.00340 0.00116 -0.00370 -0.00254 2.76308 R6 2.06551 -0.00018 -0.00058 -0.00104 -0.00162 2.06389 R7 2.06754 0.00010 0.00112 0.00104 0.00216 2.06970 R8 2.87667 -0.00185 0.00099 0.00092 0.00191 2.87857 R9 2.07110 0.00011 0.00051 0.00022 0.00073 2.07183 R10 2.77010 -0.00386 0.00123 -0.00131 0.00049 2.77059 R11 2.94384 -0.00050 0.00023 -0.00700 -0.00686 2.93698 R12 2.63302 -0.00497 0.00075 0.00086 0.00207 2.63509 R13 2.06846 -0.00014 0.00007 -0.00048 -0.00041 2.06805 R14 2.84397 -0.00260 -0.00074 0.00527 0.00453 2.84849 R15 2.92094 -0.00187 0.00349 -0.00762 -0.00437 2.91658 R16 2.55343 -0.00332 -0.00137 0.00117 -0.00006 2.55336 R17 2.59571 -0.00016 0.00063 -0.00038 0.00040 2.59611 R18 2.05679 0.00025 0.00129 -0.00146 -0.00017 2.05663 R19 2.50773 -0.00721 0.00026 -0.00157 -0.00135 2.50638 R20 2.62448 0.00374 -0.00166 0.00061 -0.00122 2.62326 R21 3.88222 0.00060 0.00045 0.00019 0.00064 3.88286 R22 2.69108 -0.00036 0.00040 -0.00159 -0.00117 2.68991 R23 2.64811 0.00461 -0.00025 0.00133 0.00105 2.64915 R24 2.33785 0.00099 -0.00095 0.00082 -0.00013 2.33771 R25 2.67234 0.00014 0.00103 0.00016 0.00116 2.67350 R26 1.91699 0.00011 -0.00012 0.00014 0.00002 1.91701 R27 2.61231 0.00024 0.00092 -0.00067 0.00022 2.61252 R28 2.56667 0.00007 -0.00168 0.00148 -0.00020 2.56647 R29 2.48497 0.00073 0.00010 0.00070 0.00079 2.48576 R30 1.90893 0.00036 -0.00103 0.00090 -0.00014 1.90879 R31 1.90528 0.00040 -0.00124 0.00101 -0.00023 1.90505 R32 2.54891 -0.00095 0.00112 -0.00050 0.00065 2.54956 R33 2.07113 0.00013 0.00061 0.00057 0.00118 2.07231 R34 2.91756 -0.00031 0.00323 -0.00209 0.00052 2.91808 R35 2.65353 -0.00001 0.00003 -0.00350 -0.00347 2.65005 R36 2.06852 -0.00012 -0.00097 -0.00052 -0.00149 2.06703 R37 2.06245 0.00020 0.00013 0.00078 0.00091 2.06336 R38 3.23349 0.00039 -0.00388 0.00001 -0.00387 3.22961 R39 3.93424 0.00009 0.00087 0.00244 0.00331 3.93754 R40 3.95692 0.00009 0.00372 0.00444 0.00817 3.96508 R41 3.95549 0.00002 0.00082 -0.00014 0.00067 3.95616 R42 1.92901 -0.00019 0.00002 -0.00017 -0.00015 1.92886 R43 1.92931 -0.00022 0.00034 -0.00046 -0.00012 1.92919 R44 2.02001 -0.00141 0.00192 -0.00409 -0.00217 2.01784 R45 1.92878 -0.00028 0.00006 -0.00062 -0.00056 1.92822 R46 1.95877 0.00073 -0.00090 0.00210 0.00119 1.95996 R47 1.93116 -0.00006 -0.00019 -0.00047 -0.00066 1.93050 R48 1.92770 -0.00011 -0.00024 -0.00006 -0.00031 1.92739 R49 2.01951 -0.00266 0.00566 -0.00883 -0.00317 2.01634 R50 1.92938 0.00002 0.00034 0.00005 0.00040 1.92978 R51 2.83717 -0.00024 -0.00108 -0.00063 -0.00171 2.83546 R52 2.84222 -0.00108 0.00082 -0.00149 -0.00067 2.84156 R53 3.10726 0.00106 0.00008 0.00281 0.00289 3.11014 R54 2.68498 -0.00001 -0.00025 0.00017 -0.00009 2.68490 R55 2.07280 0.00007 0.00048 0.00027 0.00074 2.07355 R56 2.07668 0.00000 -0.00001 0.00003 0.00002 2.07670 R57 2.06670 0.00008 -0.00013 0.00029 0.00016 2.06686 R58 2.70891 -0.00089 0.00095 -0.00072 0.00022 2.70913 R59 2.06559 0.00045 0.00005 0.00091 0.00096 2.06655 R60 2.06911 0.00022 -0.00085 0.00063 -0.00022 2.06889 R61 2.07486 -0.00045 0.00027 -0.00096 -0.00068 2.07418 A1 2.15251 0.00145 0.00227 0.00048 0.00271 2.15522 A2 1.96471 0.00141 -0.00110 0.00193 0.00082 1.96554 A3 1.94254 -0.00071 0.00610 -0.00071 0.00534 1.94788 A4 1.81615 -0.00246 0.00248 -0.00074 0.00175 1.81790 A5 1.76409 0.00100 -0.00112 0.00723 0.00609 1.77017 A6 1.77960 -0.00126 -0.01151 -0.01002 -0.02155 1.75805 A7 2.05387 0.02347 -0.00338 0.00919 0.00581 2.05969 A8 1.90566 0.00814 0.00018 0.00049 0.00067 1.90633 A9 1.91461 0.00625 -0.00306 -0.01464 -0.01772 1.89689 A10 1.96807 -0.02454 -0.00365 0.00234 -0.00133 1.96674 A11 1.90354 -0.00194 0.00526 0.00440 0.00961 1.91315 A12 1.92005 0.00512 0.00696 -0.00121 0.00573 1.92578 A13 1.85053 0.00735 -0.00549 0.00878 0.00322 1.85376 A14 1.84658 0.00767 0.00122 -0.00067 0.00028 1.84686 A15 1.95368 -0.00754 -0.00115 0.00324 0.00249 1.95617 A16 2.04922 -0.00444 -0.00032 -0.00485 -0.00452 2.04470 A17 1.87332 0.00002 0.00756 -0.00066 0.00721 1.88053 A18 1.86260 -0.00047 -0.00418 0.00668 0.00257 1.86517 A19 1.86939 0.00532 -0.00229 -0.00315 -0.00662 1.86277 A20 1.96085 -0.00396 0.00144 0.00069 0.00039 1.96124 A21 1.94721 0.00326 -0.00417 -0.00299 -0.00656 1.94065 A22 1.84854 -0.01242 0.00062 -0.00578 -0.00498 1.84356 A23 1.90718 0.00315 0.00511 0.00091 0.00469 1.91187 A24 1.82965 0.00797 -0.00384 0.00542 0.00133 1.83098 A25 1.99180 -0.00312 -0.00374 -0.00339 -0.00695 1.98485 A26 1.93314 0.00044 0.00615 0.00590 0.01264 1.94578 A27 2.07054 -0.01974 0.00237 0.00573 0.00696 2.07750 A28 2.33185 0.01835 0.00493 -0.00452 -0.00076 2.33109 A29 1.87370 0.00126 0.00067 -0.00098 -0.00077 1.87293 A30 2.12090 -0.00093 -0.00057 0.00530 0.00454 2.12544 A31 1.95922 0.00317 -0.00014 0.00063 0.00073 1.95995 A32 2.19794 -0.00238 0.00199 -0.00576 -0.00396 2.19398 A33 1.84531 -0.00034 -0.00040 0.00071 0.00027 1.84558 A34 2.01733 -0.01056 0.00151 -0.00181 -0.00037 2.01696 A35 2.40164 0.01107 -0.00549 0.00560 0.00007 2.40171 A36 2.29861 0.00211 0.00038 -0.00062 -0.00037 2.29824 A37 1.89464 -0.00138 0.00107 -0.00130 -0.00034 1.89430 A38 2.08638 -0.00090 0.00127 -0.00001 0.00126 2.08764 A39 2.25890 0.00048 -0.00006 -0.00037 -0.00044 2.25846 A40 1.92851 0.00016 -0.00082 0.00028 -0.00053 1.92799 A41 2.09511 -0.00065 0.00085 0.00023 0.00106 2.09617 A42 1.99137 -0.00031 -0.00088 0.00035 -0.00052 1.99085 A43 2.19066 0.00050 0.00067 -0.00078 -0.00014 2.19052 A44 2.10096 -0.00019 0.00023 0.00025 0.00048 2.10144 A45 2.04608 -0.00006 0.00010 0.00017 0.00027 2.04635 A46 2.15125 0.00037 0.00041 0.00031 0.00071 2.15196 A47 2.08565 -0.00031 -0.00043 -0.00051 -0.00093 2.08472 A48 2.02589 -0.00007 0.00725 -0.00268 0.00413 2.03001 A49 2.12568 -0.00004 0.00718 -0.00248 0.00425 2.12994 A50 2.04984 -0.00014 0.00839 -0.00286 0.00505 2.05489 A51 1.98390 -0.00049 -0.00091 0.00021 -0.00064 1.98325 A52 1.85136 -0.00262 -0.00141 0.00096 -0.00021 1.85115 A53 2.21181 0.00229 0.00077 0.00012 0.00070 2.21251 A54 2.22000 0.00033 0.00066 -0.00113 -0.00054 2.21946 A55 1.91332 0.00102 -0.00147 0.00119 0.00035 1.91366 A56 1.83805 -0.00471 0.00649 0.00435 0.00839 1.84644 A57 1.96066 0.00193 0.00348 -0.00575 -0.00156 1.95910 A58 1.94744 -0.00219 0.00090 0.00633 0.00795 1.95539 A59 1.91892 -0.00061 -0.00337 -0.00066 -0.00451 1.91441 A60 1.88450 0.00443 -0.00560 -0.00525 -0.01012 1.87437 A61 1.84562 0.00034 -0.00264 -0.00171 -0.00757 1.83804 A62 1.92973 0.00070 0.00738 0.00011 0.00842 1.93815 A63 1.94395 -0.00083 -0.00796 -0.00253 -0.00969 1.93426 A64 1.96951 -0.00464 0.01428 -0.00884 0.00663 1.97614 A65 1.89526 0.00422 -0.00978 0.00448 -0.00476 1.89050 A66 1.88049 0.00023 -0.00160 0.00817 0.00611 1.88660 A67 2.00944 0.00212 0.01567 -0.00752 0.00816 2.01760 A68 1.56809 -0.00019 0.00026 -0.00036 -0.00010 1.56799 A69 1.56957 0.00098 0.00169 -0.00139 0.00030 1.56987 A70 1.49298 -0.00241 0.00015 0.00185 0.00201 1.49499 A71 1.66210 0.00100 0.00113 -0.00146 -0.00033 1.66177 A72 1.98521 -0.00035 0.00136 -0.00383 -0.00249 1.98272 A73 1.96224 0.00079 -0.00752 0.00793 0.00041 1.96265 A74 1.80430 0.00001 0.00681 0.00037 0.00719 1.81149 A75 1.86468 -0.00031 -0.00030 0.00037 0.00005 1.86473 A76 1.91933 0.00015 -0.00248 0.00143 -0.00107 1.91826 A77 1.92865 -0.00029 0.00233 -0.00661 -0.00425 1.92440 A78 1.99469 -0.00048 0.00079 -0.00697 -0.00620 1.98849 A79 1.86947 -0.00068 -0.00259 -0.00262 -0.00523 1.86425 A80 1.93436 0.00050 0.00464 0.00428 0.00894 1.94330 A81 1.88023 0.00030 0.00108 -0.00015 0.00087 1.88110 A82 1.87855 0.00031 -0.00148 0.00184 0.00038 1.87893 A83 1.90452 0.00005 -0.00271 0.00395 0.00126 1.90578 A84 2.01284 -0.00028 0.00533 -0.00811 -0.00278 2.01005 A85 1.72666 0.00032 0.00231 0.00095 0.00325 1.72990 A86 2.03768 0.00015 -0.00599 0.00519 -0.00080 2.03688 A87 1.88494 -0.00025 0.00348 -0.00014 0.00334 1.88828 A88 1.87544 -0.00013 -0.00026 0.00042 0.00016 1.87560 A89 1.91554 0.00023 -0.00451 0.00187 -0.00265 1.91289 A90 1.86546 0.00011 -0.00236 -0.00097 -0.00333 1.86214 A91 1.84046 0.00028 0.00263 -0.00191 0.00072 1.84119 A92 1.68613 -0.00082 0.00301 -0.00455 -0.00154 1.68459 A93 2.15392 0.00002 0.00411 -0.00070 0.00341 2.15732 A94 1.93302 0.00013 0.00126 0.00200 0.00325 1.93628 A95 1.92154 0.00007 -0.00832 0.00440 -0.00392 1.91762 A96 2.09104 -0.00058 0.00410 -0.00390 0.00020 2.09123 A97 1.88158 0.00012 0.00339 0.00123 0.00462 1.88620 A98 1.92757 -0.00006 -0.00292 -0.00042 -0.00334 1.92423 A99 1.94402 0.00003 0.00004 0.00034 0.00038 1.94440 A100 1.89432 -0.00006 -0.00045 -0.00053 -0.00098 1.89334 A101 1.92083 -0.00003 -0.00042 -0.00059 -0.00102 1.91981 A102 1.89503 -0.00001 0.00034 -0.00006 0.00028 1.89531 A103 2.06780 -0.00274 -0.00099 -0.00927 -0.01026 2.05754 A104 1.92758 0.00037 -0.00050 0.00301 0.00252 1.93009 A105 1.87329 0.00033 -0.00069 0.00188 0.00119 1.87448 A106 1.93215 -0.00010 -0.00285 -0.00137 -0.00422 1.92793 A107 1.91540 -0.00055 0.00021 -0.00474 -0.00453 1.91087 A108 1.91277 -0.00018 0.00122 -0.00070 0.00053 1.91330 A109 1.90212 0.00012 0.00263 0.00189 0.00452 1.90664 A110 3.23167 0.00198 0.00282 -0.00285 -0.00003 3.23165 A111 3.15509 -0.00141 0.00128 0.00039 0.00168 3.15677 A112 2.86784 -0.00053 0.00243 -0.00523 -0.00281 2.86503 A113 3.10816 0.00213 -0.01198 0.00575 -0.00624 3.10192 D1 0.40143 0.00059 -0.03659 0.02541 -0.01114 0.39029 D2 2.77239 0.00153 -0.03229 0.02694 -0.00535 2.76704 D3 -1.68166 0.00150 -0.03640 0.03130 -0.00512 -1.68678 D4 -0.65590 0.00080 -0.06694 0.01486 -0.05205 -0.70795 D5 -2.97070 -0.00127 -0.07276 0.00957 -0.06323 -3.03393 D6 1.44278 0.00139 -0.07195 0.01102 -0.06092 1.38187 D7 0.62157 0.00254 -0.05068 -0.01177 -0.06245 0.55912 D8 -1.46353 -0.00380 -0.05537 -0.00862 -0.06395 -1.52748 D9 2.76153 -0.00176 -0.04413 -0.01136 -0.05553 2.70600 D10 -3.04855 0.00092 -0.01991 -0.00980 -0.02976 -3.07831 D11 -1.01348 0.00159 -0.01074 -0.00930 -0.01966 -1.03313 D12 1.15913 -0.00150 -0.01528 -0.01490 -0.03051 1.12862 D13 -0.91667 -0.00191 -0.01718 -0.00842 -0.02566 -0.94233 D14 1.11840 -0.00125 -0.00801 -0.00792 -0.01555 1.10285 D15 -2.99218 -0.00434 -0.01254 -0.01351 -0.02640 -3.01859 D16 1.13923 0.00258 -0.01045 0.00110 -0.00938 1.12985 D17 -3.10888 0.00324 -0.00128 0.00160 0.00072 -3.10816 D18 -0.93628 0.00015 -0.00581 -0.00399 -0.01013 -0.94641 D19 2.32609 -0.00984 0.02123 -0.00940 0.01168 2.33776 D20 -1.93824 -0.00465 0.02659 -0.00885 0.01772 -1.92052 D21 0.05653 -0.00262 0.02430 -0.00299 0.02091 0.07744 D22 -0.12243 0.00621 -0.06948 0.00662 -0.06311 -0.18554 D23 -2.21970 0.01096 -0.07348 -0.00399 -0.07759 -2.29729 D24 2.01650 0.00748 -0.07247 0.00268 -0.06969 1.94682 D25 -2.18939 -0.00054 -0.06771 0.00547 -0.06258 -2.25197 D26 1.99652 0.00421 -0.07171 -0.00513 -0.07707 1.91946 D27 -0.05046 0.00073 -0.07069 0.00153 -0.06916 -0.11962 D28 2.09182 -0.00285 -0.07332 0.00453 -0.06894 2.02288 D29 -0.00545 0.00190 -0.07732 -0.00608 -0.08342 -0.08887 D30 -2.05243 -0.00158 -0.07630 0.00058 -0.07552 -2.12795 D31 2.13473 0.00291 0.03610 0.00482 0.04110 2.17582 D32 -2.16734 0.00698 0.02990 0.00655 0.03680 -2.13054 D33 -0.08425 0.00217 0.04017 0.01075 0.05141 -0.03284 D34 0.83109 -0.00618 -0.01636 -0.00128 -0.01817 0.81292 D35 -2.16453 -0.00442 -0.08885 -0.00374 -0.09326 -2.25779 D36 2.89220 -0.00440 -0.02260 -0.00477 -0.02723 2.86497 D37 -0.10342 -0.00264 -0.09509 -0.00723 -0.10231 -0.20573 D38 -1.23483 -0.00290 -0.02604 -0.00211 -0.02757 -1.26240 D39 2.05273 -0.00114 -0.09853 -0.00457 -0.10265 1.95008 D40 0.07646 -0.00059 -0.08833 -0.01428 -0.10227 -0.02581 D41 -2.06075 0.00442 -0.10815 -0.00256 -0.11038 -2.17114 D42 2.13213 0.00422 -0.10584 -0.01126 -0.11727 2.01486 D43 -2.11704 -0.00511 -0.08407 -0.00849 -0.09211 -2.20916 D44 2.02893 -0.00010 -0.10390 0.00323 -0.10023 1.92870 D45 -0.06138 -0.00030 -0.10159 -0.00547 -0.10712 -0.16849 D46 2.10641 -0.01356 -0.08102 -0.01736 -0.09811 2.00830 D47 -0.03080 -0.00855 -0.10085 -0.00564 -0.10622 -0.13702 D48 -2.12111 -0.00875 -0.09854 -0.01434 -0.11311 -2.23422 D49 -0.01146 -0.00044 -0.03777 -0.00051 -0.03831 -0.04977 D50 -3.05055 0.00106 -0.05031 -0.00176 -0.05218 -3.10272 D51 3.01956 0.00013 0.01753 0.00090 0.01847 3.03804 D52 -0.01953 0.00163 0.00499 -0.00035 0.00461 -0.01492 D53 3.00724 -0.00308 0.05530 0.00360 0.05876 3.06600 D54 -0.12870 -0.00307 0.05277 0.01183 0.06447 -0.06422 D55 -0.00019 0.00004 -0.01140 0.00088 -0.01049 -0.01068 D56 -3.13613 0.00005 -0.01393 0.00911 -0.00477 -3.14091 D57 0.03063 -0.00263 0.00371 -0.00033 0.00340 0.03403 D58 3.00156 -0.00036 -0.01710 0.02041 0.00328 3.00484 D59 -3.00303 -0.00118 -0.00930 -0.00246 -0.01173 -3.01476 D60 -0.03210 0.00109 -0.03010 0.01829 -0.01185 -0.04395 D61 3.01845 0.00040 0.02198 -0.02435 -0.00239 3.01606 D62 -0.02976 0.00263 -0.01088 0.00091 -0.00996 -0.03971 D63 0.10605 0.00133 0.04865 -0.05080 -0.00217 0.10388 D64 -2.94215 0.00357 0.01579 -0.02553 -0.00974 -2.95190 D65 0.87640 -0.00255 0.01002 -0.00994 0.00009 0.87649 D66 -2.30092 -0.00012 -0.00181 -0.00455 -0.00636 -2.30728 D67 -2.51010 -0.00231 -0.01874 0.01866 -0.00008 -2.51017 D68 0.59577 0.00012 -0.03056 0.02404 -0.00653 0.58924 D69 -1.94813 -0.00047 0.00563 -0.01124 -0.00562 -1.95375 D70 -0.01597 -0.00091 0.01236 -0.01362 -0.00127 -0.01724 D71 1.98476 -0.00099 0.00687 -0.00939 -0.00253 1.98223 D72 0.80985 -0.00185 -0.02304 0.01400 -0.00903 0.80083 D73 2.74201 -0.00229 -0.01630 0.01161 -0.00468 2.73734 D74 -1.54044 -0.00237 -0.02180 0.01585 -0.00594 -1.54638 D75 -0.05069 0.00179 -0.02391 0.01985 -0.00405 -0.05474 D76 3.13089 0.00216 -0.02280 0.01590 -0.00688 3.12401 D77 2.98911 -0.00065 0.01188 -0.00775 0.00413 2.99324 D78 -0.11250 -0.00027 0.01299 -0.01170 0.00130 -0.11120 D79 0.01853 -0.00169 0.01386 -0.00113 0.01271 0.03124 D80 -3.12875 -0.00170 0.01641 -0.00941 0.00697 -3.12178 D81 -3.04294 0.00004 -0.01426 0.02058 0.00630 -3.03665 D82 0.09296 0.00003 -0.01172 0.01230 0.00056 0.09352 D83 -3.08805 -0.00001 -0.00881 -0.00193 -0.01074 -3.09879 D84 0.07456 0.00043 -0.01001 0.00766 -0.00234 0.07222 D85 0.08921 0.00030 -0.00780 -0.00544 -0.01323 0.07598 D86 -3.03136 0.00073 -0.00900 0.00416 -0.00483 -3.03619 D87 -3.11824 -0.00021 -0.00050 -0.00076 -0.00127 -3.11951 D88 0.00136 -0.00010 0.00380 -0.00233 0.00147 0.00283 D89 0.04559 0.00025 -0.00176 0.00939 0.00763 0.05322 D90 -3.11799 0.00036 0.00254 0.00782 0.01037 -3.10762 D91 -3.02241 0.00032 -0.00341 0.00374 0.00025 -3.02216 D92 -0.31533 -0.00035 0.05395 -0.01714 0.03689 -0.27844 D93 0.14031 0.00021 -0.00755 0.00523 -0.00240 0.13791 D94 2.84739 -0.00046 0.04981 -0.01564 0.03424 2.88163 D95 -0.03702 -0.00019 -0.00020 0.00079 0.00058 -0.03644 D96 3.08211 -0.00008 0.00420 -0.00080 0.00339 3.08550 D97 3.12445 0.00020 0.00746 -0.01587 -0.00840 3.11605 D98 -0.01032 0.00022 0.00442 -0.00595 -0.00151 -0.01183 D99 -0.04058 -0.00068 0.09810 0.01184 0.10997 0.06939 D100 2.07101 -0.00230 0.11368 0.00570 0.11917 2.19019 D101 -2.12859 -0.00206 0.11403 0.01344 0.12775 -2.00083 D102 -2.11519 0.00210 0.09550 0.00443 0.10010 -2.01509 D103 -0.00360 0.00048 0.11107 -0.00170 0.10931 0.10571 D104 2.07999 0.00071 0.11142 0.00603 0.11789 2.19788 D105 2.05738 0.00129 0.10280 0.00480 0.10747 2.16485 D106 -2.11421 -0.00032 0.11837 -0.00134 0.11668 -1.99753 D107 -0.03062 -0.00009 0.11873 0.00640 0.12526 0.09463 D108 -1.08673 -0.00201 -0.02735 -0.02363 -0.05201 -1.13874 D109 1.04904 0.00019 -0.02925 -0.02655 -0.05585 0.99319 D110 -3.10584 -0.00007 -0.03375 -0.02249 -0.05517 3.12218 D111 1.79952 -0.00064 -0.00221 -0.01701 -0.01923 1.78029 D112 -0.52027 -0.00093 -0.00749 -0.01423 -0.02172 -0.54199 D113 -2.49266 -0.00079 -0.00032 -0.01686 -0.01718 -2.50984 D114 0.16255 0.00029 -0.01746 0.01154 -0.00591 0.15664 D115 2.28479 0.00022 -0.02263 0.01524 -0.00741 2.27738 D116 -1.91819 0.00028 -0.01949 0.01156 -0.00791 -1.92610 D117 3.02754 -0.00014 -0.01609 0.00687 -0.00922 3.01832 D118 -1.13341 -0.00021 -0.02126 0.01057 -0.01071 -1.14412 D119 0.94680 -0.00015 -0.01812 0.00689 -0.01121 0.93559 D120 -2.71945 -0.00074 -0.02286 0.03278 0.00990 -2.70955 D121 -0.64949 -0.00038 -0.02661 0.02849 0.00190 -0.64759 D122 1.42671 -0.00032 -0.02798 0.03351 0.00553 1.43224 D123 -0.61014 0.00011 -0.03177 0.03804 0.00628 -0.60385 D124 1.45982 0.00047 -0.03551 0.03375 -0.00171 1.45811 D125 -2.74716 0.00053 -0.03688 0.03877 0.00191 -2.74525 D126 1.47437 -0.00023 -0.02841 0.03462 0.00616 1.48052 D127 -2.73886 0.00012 -0.03216 0.03033 -0.00184 -2.74070 D128 -0.66266 0.00019 -0.03353 0.03535 0.00179 -0.66087 D129 -2.89754 0.00007 -0.01052 0.02380 0.01327 -2.88426 D130 -0.81637 -0.00032 -0.01047 0.01758 0.00710 -0.80927 D131 1.25947 -0.00038 -0.01270 0.02316 0.01046 1.26994 D132 0.51781 0.00060 -0.01295 0.02903 0.01608 0.53390 D133 2.59898 0.00021 -0.01290 0.02281 0.00991 2.60889 D134 -1.60836 0.00015 -0.01513 0.02839 0.01327 -1.59509 D135 -2.92529 0.00238 -0.00446 -0.00183 -0.00630 -2.93159 D136 -0.92058 0.00217 0.00306 -0.00461 -0.00156 -0.92214 D137 1.13081 0.00271 -0.00351 0.00053 -0.00298 1.12782 D138 0.24973 0.00025 0.00752 -0.00758 -0.00006 0.24967 D139 2.25444 0.00004 0.01504 -0.01036 0.00468 2.25912 D140 -1.97736 0.00059 0.00847 -0.00522 0.00326 -1.97410 D141 -2.02110 0.00002 0.04702 -0.01771 0.02931 -1.99179 D142 -0.08572 -0.00019 0.04610 -0.02029 0.02582 -0.05991 D143 2.35714 0.00005 0.04492 -0.01478 0.03015 2.38729 D144 2.56302 -0.00002 -0.05711 0.00549 -0.05162 2.51140 D145 -1.65320 -0.00005 -0.05728 0.00534 -0.05194 -1.70514 D146 0.45403 -0.00008 -0.05880 0.00521 -0.05359 0.40044 D147 0.69261 0.00016 0.04563 0.00117 0.04680 0.73941 D148 2.78008 -0.00010 0.04519 -0.00171 0.04348 2.82356 D149 -1.42910 0.00019 0.04634 0.00094 0.04727 -1.38183 Item Value Threshold Converged? Maximum Force 0.024543 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.642442 0.001800 NO RMS Displacement 0.137453 0.001200 NO Predicted change in Energy=-1.289959D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:52:29 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.037719 14.325738 -0.439418 2 8 0 21.149150 13.951907 -1.344989 3 8 0 19.742495 13.601107 0.889122 4 8 0 20.062901 15.940004 -0.026397 5 6 0 20.769215 16.864483 -0.912041 6 1 0 20.691979 16.506542 -1.940989 7 1 0 21.822343 16.900824 -0.613467 8 6 0 20.248018 18.291996 -0.807522 9 1 0 20.803348 18.868488 -1.556712 10 8 0 18.822849 18.384026 -1.139135 11 6 0 18.112716 19.155149 -0.219617 12 1 0 17.573916 19.967480 -0.717062 13 7 0 17.035815 18.250713 0.322978 14 6 0 17.364381 16.998224 0.708993 15 1 0 18.374943 16.610276 0.596298 16 7 0 16.310453 16.305262 1.119070 17 6 0 15.218333 17.145341 0.950089 18 6 0 13.819706 16.918628 1.086541 19 8 0 13.215916 15.871164 1.348431 20 7 0 13.098240 18.107672 0.827319 21 1 0 12.095035 18.017472 0.947850 22 6 0 13.647889 19.305580 0.409975 23 7 0 12.799574 20.351796 0.235977 24 1 0 13.196374 21.187185 -0.170172 25 1 0 11.801684 20.225604 0.168348 26 7 0 14.935270 19.475033 0.199668 27 6 0 15.676427 18.381195 0.472535 28 6 0 20.438621 19.018828 0.552945 29 1 0 20.769230 18.299707 1.311981 30 6 0 19.064595 19.633773 0.897023 31 1 0 18.694155 19.337675 1.882698 32 1 0 19.162379 20.721191 0.884104 33 8 0 21.359951 20.072593 0.467448 34 78 0 16.649365 14.313199 1.491508 35 7 0 18.291952 14.818934 2.669548 36 7 0 14.943080 13.816355 0.376022 37 7 0 17.451192 12.379342 1.484122 38 1 0 17.030438 11.737901 0.811977 39 1 0 18.439596 12.607417 1.153173 40 1 0 17.493740 11.896745 2.383082 41 1 0 14.622045 12.857888 0.515417 42 1 0 14.185407 14.452560 0.687299 43 1 0 15.101840 13.947487 -0.624589 44 1 0 18.373282 15.820444 2.849028 45 1 0 18.276777 14.355716 3.579164 46 1 0 19.128600 14.482952 2.097425 47 15 0 22.970844 19.618778 0.121206 48 8 0 23.197300 19.909311 -1.333337 49 8 0 23.145276 18.257157 0.734910 50 8 0 23.692742 20.755537 1.067438 51 6 0 24.469712 21.783385 0.468708 52 1 0 24.316847 22.704845 1.044512 53 1 0 25.536837 21.523297 0.504413 54 1 0 24.184377 21.942878 -0.575039 55 8 0 18.564568 14.224785 -1.204056 56 6 0 18.479388 14.685289 -2.559017 57 1 0 19.351003 14.357146 -3.132173 58 1 0 17.572302 14.254220 -2.994885 59 1 0 18.409766 15.780292 -2.588475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286102 0.0628011 0.0472718 Leave Link 202 at Mon Dec 8 19:52:29 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4752.7034354873 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:52:29 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= 19306 NPrTT= 120500 LenC2= 15420 LenP2D= 51430. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.14D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 564 564 564 564 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:52:29 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:52:29 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006792 0.023857 -0.109479 Rot= 0.999999 -0.000793 0.001078 0.000571 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30699569660 Leave Link 401 at Mon Dec 8 19:52:31 2025, MaxMem= 4026531840 cpu: 37.0 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= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.41681068163 DIIS: error= 6.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.41681068163 IErMin= 1 ErrMin= 6.23D-03 ErrMax= 6.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-02 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.022 Goal= None Shift= 0.000 GapD= 2.022 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.93D-04 MaxDP=2.84D-02 OVMax= 3.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.93D-04 CP: 9.99D-01 E= -2465.47506783994 Delta-E= -0.058257158312 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47506783994 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.400D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.396D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=9.21D-03 DE=-5.83D-02 OVMax= 9.81D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 9.99D-01 1.06D+00 E= -2465.47476163292 Delta-E= 0.000306207023 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47506783994 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 7.64D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.410D-01 0.647D+00 0.394D+00 Coeff-En: 0.000D+00 0.583D+00 0.417D+00 Coeff: -0.717D-02 0.594D+00 0.413D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=7.74D-03 DE= 3.06D-04 OVMax= 8.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.43D-05 CP: 9.99D-01 1.08D+00 3.99D-01 E= -2465.47596737416 Delta-E= -0.001205741245 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47596737416 IErMin= 4 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: -0.137D-01 0.176D+00 0.228D+00 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.957D-02 0.990D+00 Coeff: -0.136D-01 0.175D+00 0.228D+00 0.611D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.82D-03 DE=-1.21D-03 OVMax= 2.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.99D-01 1.08D+00 5.07D-01 7.48D-01 E= -2465.47603460217 Delta-E= -0.000067228014 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47603460217 IErMin= 5 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.276D-02 0.190D-01 0.890D-01 0.392D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.684D-01 0.932D+00 Coeff: -0.276D-02 0.190D-01 0.889D-01 0.392D+00 0.503D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=5.42D-04 DE=-6.72D-05 OVMax= 6.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 9.99D-01 1.08D+00 5.11D-01 8.33D-01 6.68D-01 E= -2465.47604574054 Delta-E= -0.000011138362 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47604574054 IErMin= 6 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.999D-02 0.184D-01 0.123D+00 0.233D+00 0.636D+00 Coeff: 0.229D-04-0.999D-02 0.184D-01 0.123D+00 0.233D+00 0.636D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.32D-04 DE=-1.11D-05 OVMax= 1.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 9.99D-01 1.08D+00 5.14D-01 8.51D-01 7.10D-01 CP: 7.73D-01 E= -2465.47604618015 Delta-E= -0.000000439611 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47604618015 IErMin= 7 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.867D-02 0.195D-02 0.357D-01 0.931D-01 0.393D+00 Coeff-Com: 0.484D+00 Coeff: 0.315D-03-0.867D-02 0.195D-02 0.357D-01 0.931D-01 0.393D+00 Coeff: 0.484D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=4.95D-05 DE=-4.40D-07 OVMax= 8.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.28D-07 CP: 9.99D-01 1.08D+00 5.15D-01 8.56D-01 7.17D-01 CP: 8.49D-01 7.92D-01 E= -2465.47604630688 Delta-E= -0.000000126737 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47604630688 IErMin= 8 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.314D-02-0.166D-02 0.808D-03 0.152D-01 0.114D+00 Coeff-Com: 0.258D+00 0.617D+00 Coeff: 0.165D-03-0.314D-02-0.166D-02 0.808D-03 0.152D-01 0.114D+00 Coeff: 0.258D+00 0.617D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=3.07D-05 DE=-1.27D-07 OVMax= 5.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 9.99D-01 1.08D+00 5.15D-01 8.58D-01 7.25D-01 CP: 8.79D-01 8.92D-01 8.17D-01 E= -2465.47604632025 Delta-E= -0.000000013369 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47604632025 IErMin= 9 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-04-0.751D-04-0.140D-02-0.692D-02-0.102D-01-0.132D-01 Coeff-Com: 0.547D-01 0.375D+00 0.602D+00 Coeff: 0.360D-04-0.751D-04-0.140D-02-0.692D-02-0.102D-01-0.132D-01 Coeff: 0.547D-01 0.375D+00 0.602D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.76D-05 DE=-1.34D-08 OVMax= 2.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.90D-08 CP: 9.99D-01 1.08D+00 5.15D-01 8.59D-01 7.29D-01 CP: 8.91D-01 9.28D-01 9.54D-01 8.08D-01 E= -2465.47604632365 Delta-E= -0.000000003394 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47604632365 IErMin=10 ErrMin= 6.53D-07 ErrMax= 6.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-05 0.498D-03-0.603D-03-0.453D-02-0.904D-02-0.276D-01 Coeff-Com: -0.960D-02 0.134D+00 0.382D+00 0.535D+00 Coeff: -0.460D-05 0.498D-03-0.603D-03-0.453D-02-0.904D-02-0.276D-01 Coeff: -0.960D-02 0.134D+00 0.382D+00 0.535D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=6.58D-06 DE=-3.39D-09 OVMax= 9.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 9.99D-01 1.08D+00 5.16D-01 8.60D-01 7.29D-01 CP: 8.94D-01 9.49D-01 9.79D-01 8.95D-01 6.46D-01 E= -2465.47604632427 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47604632427 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 6.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-05 0.307D-03-0.166D-03-0.174D-02-0.397D-02-0.143D-01 Coeff-Com: -0.129D-01 0.288D-01 0.142D+00 0.309D+00 0.553D+00 Coeff: -0.761D-05 0.307D-03-0.166D-03-0.174D-02-0.397D-02-0.143D-01 Coeff: -0.129D-01 0.288D-01 0.142D+00 0.309D+00 0.553D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.34D-06 DE=-6.28D-10 OVMax= 2.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 9.99D-01 1.08D+00 5.16D-01 8.60D-01 7.29D-01 CP: 8.95D-01 9.52D-01 9.92D-01 9.09D-01 7.39D-01 CP: 7.36D-01 E= -2465.47604632448 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 9.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47604632448 IErMin=12 ErrMin= 9.83D-08 ErrMax= 9.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-12 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-05 0.976D-04-0.883D-05-0.327D-03-0.918D-03-0.395D-02 Coeff-Com: -0.568D-02-0.276D-02 0.244D-01 0.960D-01 0.308D+00 0.585D+00 Coeff: -0.347D-05 0.976D-04-0.883D-05-0.327D-03-0.918D-03-0.395D-02 Coeff: -0.568D-02-0.276D-02 0.244D-01 0.960D-01 0.308D+00 0.585D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=8.45D-07 DE=-2.03D-10 OVMax= 9.46D-07 SCF Done: E(RB3LYP) = -2465.47604632 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0386 KE= 2.373863932511D+03 PE=-1.527437376300D+04 EE= 5.682330348673D+03 Leave Link 502 at Mon Dec 8 19:53:06 2025, MaxMem= 4026531840 cpu: 844.6 elap: 35.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:53:06 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= 19306 NPrTT= 120500 LenC2= 15420 LenP2D= 51430. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:53:07 2025, MaxMem= 4026531840 cpu: 8.8 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:53:07 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:53:16 2025, MaxMem= 4026531840 cpu: 227.9 elap: 9.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.28687269D+01-2.82442316D+00 1.83625626D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000656088 0.003598451 0.001380697 2 8 -0.000081851 -0.000503880 -0.000142722 3 8 0.005936563 0.000451816 -0.002197837 4 8 -0.000190539 -0.002545723 -0.001629114 5 6 0.001568233 0.000468199 0.002118327 6 1 0.000105714 0.000421499 -0.000037088 7 1 -0.000494003 -0.000340474 -0.000550296 8 6 -0.001072908 0.002631884 0.000315855 9 1 -0.000494393 -0.000143740 -0.000183516 10 8 0.001753257 0.000642801 -0.000553303 11 6 -0.002585082 0.000993704 -0.001463676 12 1 -0.000525074 -0.000364130 0.000177544 13 7 0.000855396 -0.001095843 0.002338579 14 6 0.001134340 -0.000325748 0.001042160 15 1 0.000140497 -0.000241693 -0.000086166 16 7 -0.001777050 -0.001674768 -0.001186568 17 6 -0.000103997 0.001666835 0.001872535 18 6 0.001210792 0.002150930 -0.000625465 19 8 -0.001543917 -0.000256844 0.000299536 20 7 0.000168495 -0.000363796 0.000151216 21 1 -0.000094195 -0.000038359 -0.000040126 22 6 -0.000699755 -0.000118729 -0.000337845 23 7 0.000445936 -0.000249872 0.001276078 24 1 -0.000045154 0.000091608 -0.000291620 25 1 -0.000195830 -0.000000410 -0.000631294 26 7 0.000478887 -0.000725201 0.000059795 27 6 0.000127177 0.001092696 -0.000842525 28 6 0.003547683 -0.000445123 0.004227417 29 1 -0.000635544 -0.000357061 -0.000062568 30 6 -0.002593000 -0.002212073 -0.005083894 31 1 0.000311055 0.000222639 0.000297223 32 1 0.000149579 -0.000179780 -0.000698286 33 8 0.000073541 0.000950913 0.001307954 34 78 0.000563394 -0.000636163 0.000101485 35 7 0.000060378 0.001227779 0.000134140 36 7 0.000966394 -0.001133209 -0.000245979 37 7 -0.000910785 -0.001001476 0.001384165 38 1 -0.000356258 0.000016735 0.000039835 39 1 -0.001378768 0.000527491 0.000074162 40 1 -0.000308497 -0.000297792 -0.000228779 41 1 0.000287770 0.000026508 0.000134047 42 1 -0.000158106 0.000324390 0.000003770 43 1 0.000156606 0.000106033 -0.000005316 44 1 0.000083241 -0.000007766 -0.000121808 45 1 0.000324855 0.000030027 -0.000037901 46 1 -0.002124286 -0.000180041 0.000556765 47 15 0.000545412 -0.001223367 0.000672740 48 8 0.000307705 -0.000286716 -0.000491141 49 8 0.000085810 0.000461573 -0.000536916 50 8 0.000105855 0.000570744 -0.000035939 51 6 0.000161223 -0.000015745 -0.000168124 52 1 -0.000083232 -0.000058665 0.000024724 53 1 0.000033725 0.000066927 0.000036031 54 1 -0.000042520 -0.000057027 0.000003765 55 8 -0.002822336 -0.001343093 -0.001747804 56 6 0.000431877 0.000422159 0.000869212 57 1 0.000108429 -0.000165729 -0.000226783 58 1 -0.000102709 -0.000017453 -0.000074452 59 1 -0.000153943 -0.000556854 -0.000334908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936563 RMS 0.001165302 Leave Link 716 at Mon Dec 8 19:53:16 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 0.024246677 RMS 0.003448078 Search for a local minimum. Step number 66 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34481D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 66 DE= -1.06D-03 DEPred=-1.29D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 2.8737D+00 1.8454D+00 Trust test= 8.23D-01 RLast= 6.15D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 ITU= 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00114 0.00145 0.00246 0.00351 Eigenvalues --- 0.00574 0.00663 0.00707 0.00869 0.01048 Eigenvalues --- 0.01199 0.01321 0.01419 0.01458 0.01652 Eigenvalues --- 0.01818 0.01826 0.01951 0.02086 0.02149 Eigenvalues --- 0.02321 0.02363 0.02422 0.02714 0.02863 Eigenvalues --- 0.03083 0.03177 0.03265 0.03396 0.03536 Eigenvalues --- 0.03576 0.03664 0.03902 0.03954 0.04318 Eigenvalues --- 0.04598 0.04649 0.05060 0.05107 0.05446 Eigenvalues --- 0.05614 0.05772 0.06068 0.06336 0.06567 Eigenvalues --- 0.06851 0.07154 0.07189 0.07558 0.08172 Eigenvalues --- 0.08330 0.09546 0.09849 0.09964 0.10177 Eigenvalues --- 0.10375 0.10596 0.11585 0.11804 0.12618 Eigenvalues --- 0.12747 0.13355 0.13969 0.14372 0.14850 Eigenvalues --- 0.15082 0.15264 0.15335 0.15454 0.15698 Eigenvalues --- 0.15864 0.15871 0.15963 0.15974 0.15984 Eigenvalues --- 0.15994 0.16006 0.16025 0.16080 0.16142 Eigenvalues --- 0.16268 0.16586 0.16638 0.16727 0.16957 Eigenvalues --- 0.17193 0.17586 0.18098 0.19493 0.19680 Eigenvalues --- 0.20283 0.20786 0.21158 0.21556 0.22120 Eigenvalues --- 0.23577 0.23733 0.23953 0.24324 0.24735 Eigenvalues --- 0.24924 0.25006 0.25165 0.25216 0.25567 Eigenvalues --- 0.26186 0.26986 0.27755 0.28828 0.29338 Eigenvalues --- 0.30168 0.31285 0.31759 0.33039 0.33071 Eigenvalues --- 0.33530 0.33820 0.34158 0.34187 0.34248 Eigenvalues --- 0.34360 0.34376 0.34416 0.34431 0.34608 Eigenvalues --- 0.34642 0.34681 0.34763 0.35001 0.35061 Eigenvalues --- 0.35744 0.36304 0.36773 0.38227 0.39454 Eigenvalues --- 0.39861 0.41110 0.42312 0.42546 0.42785 Eigenvalues --- 0.43360 0.43416 0.43515 0.43580 0.43683 Eigenvalues --- 0.43837 0.43970 0.44298 0.44347 0.45202 Eigenvalues --- 0.47194 0.47374 0.49726 0.50078 0.50113 Eigenvalues --- 0.50974 0.54184 0.54638 0.58479 0.60746 Eigenvalues --- 0.62649 0.64781 0.66807 0.66915 0.67665 Eigenvalues --- 0.70731 0.81890 0.93106 1.85383 3.34151 Eigenvalues --- 18.57278 RFO step: Lambda=-1.93459787D-03 EMin= 3.40765026D-05 Quartic linear search produced a step of 0.05869. Iteration 1 RMS(Cart)= 0.16277342 RMS(Int)= 0.00582589 Iteration 2 RMS(Cart)= 0.01366523 RMS(Int)= 0.00033390 Iteration 3 RMS(Cart)= 0.00005957 RMS(Int)= 0.00033309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033309 ITry= 1 IFail=0 DXMaxC= 7.66D-01 DCOld= 1.00D+10 DXMaxT= 1.85D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79979 0.00015 -0.00003 0.00004 0.00001 2.79979 R2 2.91365 -0.00324 0.00000 0.00066 0.00066 2.91431 R3 3.14914 -0.00126 0.00018 0.00602 0.00620 3.15534 R4 3.14231 0.00305 -0.00026 -0.00769 -0.00795 3.13436 R5 2.76308 -0.00327 -0.00015 -0.00043 -0.00058 2.76250 R6 2.06389 -0.00011 -0.00010 -0.00012 -0.00022 2.06367 R7 2.06970 -0.00064 0.00013 0.00057 0.00070 2.07040 R8 2.87857 0.00152 0.00011 0.00149 0.00160 2.88017 R9 2.07183 -0.00020 0.00004 0.00066 0.00070 2.07254 R10 2.77059 0.00400 0.00003 0.00218 0.00275 2.77334 R11 2.93698 0.00146 -0.00040 0.00334 0.00283 2.93981 R12 2.63509 0.00278 0.00012 0.00047 0.00105 2.63614 R13 2.06805 -0.00009 -0.00002 -0.00034 -0.00036 2.06769 R14 2.84849 0.00430 0.00027 0.00025 0.00051 2.84901 R15 2.91658 -0.00237 -0.00026 -0.00121 -0.00169 2.91489 R16 2.55336 0.00532 -0.00000 -0.00041 -0.00038 2.55299 R17 2.59611 -0.00144 0.00002 0.00001 0.00007 2.59618 R18 2.05663 0.00023 -0.00001 0.00024 0.00023 2.05686 R19 2.50638 0.00907 -0.00008 0.00198 0.00189 2.50827 R20 2.62326 -0.00029 -0.00007 -0.00028 -0.00041 2.62285 R21 3.88286 0.00075 0.00004 0.00375 0.00378 3.88664 R22 2.68991 0.00100 -0.00007 0.00071 0.00066 2.69057 R23 2.64915 -0.00445 0.00006 -0.00048 -0.00040 2.64876 R24 2.33771 0.00103 -0.00001 -0.00018 -0.00019 2.33753 R25 2.67350 -0.00115 0.00007 -0.00017 -0.00012 2.67338 R26 1.91701 0.00009 0.00000 -0.00002 -0.00001 1.91700 R27 2.61252 -0.00155 0.00001 0.00039 0.00036 2.61289 R28 2.56647 -0.00029 -0.00001 -0.00325 -0.00326 2.56320 R29 2.48576 -0.00048 0.00005 0.00054 0.00056 2.48632 R30 1.90879 0.00018 -0.00001 -0.00094 -0.00095 1.90784 R31 1.90505 0.00024 -0.00001 -0.00112 -0.00114 1.90391 R32 2.54956 -0.00012 0.00004 0.00020 0.00026 2.54981 R33 2.07231 0.00000 0.00007 0.00123 0.00130 2.07361 R34 2.91808 0.00064 0.00003 0.00247 0.00189 2.91997 R35 2.65005 0.00103 -0.00020 0.00025 0.00005 2.65010 R36 2.06703 0.00010 -0.00009 -0.00121 -0.00130 2.06573 R37 2.06336 -0.00016 0.00005 0.00032 0.00037 2.06373 R38 3.22961 0.00130 -0.00023 -0.00265 -0.00288 3.22674 R39 3.93754 -0.00075 0.00019 0.00191 0.00211 3.93965 R40 3.96508 -0.00079 0.00048 0.00156 0.00204 3.96712 R41 3.95616 -0.00036 0.00004 -0.00043 -0.00038 3.95578 R42 1.92886 -0.00002 -0.00001 -0.00011 -0.00012 1.92874 R43 1.92919 -0.00005 -0.00001 0.00035 0.00034 1.92953 R44 2.01784 -0.00191 -0.00013 0.00201 0.00189 2.01973 R45 1.92822 -0.00010 -0.00003 0.00014 0.00010 1.92832 R46 1.95996 0.00032 0.00007 0.00013 0.00020 1.96017 R47 1.93050 0.00004 -0.00004 -0.00017 -0.00021 1.93030 R48 1.92739 0.00011 -0.00002 -0.00012 -0.00013 1.92726 R49 2.01634 -0.00119 -0.00019 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-0.01601 -0.07075 D76 3.12401 -0.00095 -0.00040 -0.01533 -0.01572 3.10829 D77 2.99324 0.00037 0.00024 0.01337 0.01361 3.00685 D78 -0.11120 0.00020 0.00008 0.01382 0.01390 -0.09730 D79 0.03124 0.00030 0.00075 0.00217 0.00292 0.03417 D80 -3.12178 0.00092 0.00041 0.01132 0.01166 -3.11012 D81 -3.03665 -0.00058 0.00037 -0.02085 -0.02044 -3.05708 D82 0.09352 0.00005 0.00003 -0.01170 -0.01170 0.08181 D83 -3.09879 -0.00009 -0.00063 -0.01127 -0.01190 -3.11070 D84 0.07222 -0.00030 -0.00014 -0.01029 -0.01043 0.06179 D85 0.07598 -0.00030 -0.00078 -0.01092 -0.01169 0.06429 D86 -3.03619 -0.00051 -0.00028 -0.00994 -0.01022 -3.04641 D87 -3.11951 0.00016 -0.00007 -0.00089 -0.00097 -3.12049 D88 0.00283 -0.00000 0.00009 0.00275 0.00283 0.00566 D89 0.05322 -0.00006 0.00045 0.00019 0.00063 0.05386 D90 -3.10762 -0.00022 0.00061 0.00382 0.00444 -3.10318 D91 -3.02216 0.00009 0.00001 -0.00407 -0.00416 -3.02632 D92 -0.27844 -0.00055 0.00217 0.06280 0.06507 -0.21337 D93 0.13791 0.00026 -0.00014 -0.00756 -0.00781 0.13010 D94 2.88163 -0.00038 0.00201 0.05931 0.06142 2.94306 D95 -0.03644 0.00031 0.00003 0.00165 0.00166 -0.03477 D96 3.08550 0.00014 0.00020 0.00538 0.00556 3.09107 D97 3.11605 0.00040 -0.00049 0.01392 0.01337 3.12941 D98 -0.01183 -0.00040 -0.00009 0.00293 0.00289 -0.00895 D99 0.06939 0.00207 0.00645 0.11675 0.12297 0.19236 D100 2.19019 0.00350 0.00699 0.13203 0.13859 2.32877 D101 -2.00083 0.00246 0.00750 0.13107 0.13861 -1.86223 D102 -2.01509 -0.00047 0.00588 0.10973 0.11578 -1.89931 D103 0.10571 0.00096 0.00642 0.12501 0.13140 0.23711 D104 2.19788 -0.00007 0.00692 0.12405 0.13141 2.32929 D105 2.16485 -0.00054 0.00631 0.11307 0.11926 2.28411 D106 -1.99753 0.00089 0.00685 0.12835 0.13488 -1.86266 D107 0.09463 -0.00014 0.00735 0.12739 0.13489 0.22953 D108 -1.13874 -0.00171 -0.00305 -0.07492 -0.07891 -1.21765 D109 0.99319 -0.00053 -0.00328 -0.06537 -0.06867 0.92453 D110 3.12218 0.00186 -0.00324 -0.06397 -0.06625 3.05593 D111 1.78029 -0.00056 -0.00113 -0.03152 -0.03264 1.74765 D112 -0.54199 -0.00031 -0.00127 -0.03993 -0.04121 -0.58320 D113 -2.50984 -0.00084 -0.00101 -0.03097 -0.03198 -2.54182 D114 0.15664 -0.00106 -0.00035 -0.00810 -0.00842 0.14823 D115 2.27738 -0.00070 -0.00043 -0.01010 -0.01050 2.26689 D116 -1.92610 -0.00101 -0.00046 -0.01300 -0.01342 -1.93952 D117 3.01832 0.00063 -0.00054 -0.00724 -0.00781 3.01051 D118 -1.14412 0.00099 -0.00063 -0.00924 -0.00989 -1.15401 D119 0.93559 0.00068 -0.00066 -0.01214 -0.01282 0.92277 D120 -2.70955 -0.00019 0.00058 -0.00136 -0.00078 -2.71034 D121 -0.64759 -0.00013 0.00011 -0.00652 -0.00640 -0.65399 D122 1.43224 -0.00018 0.00032 -0.00235 -0.00200 1.43024 D123 -0.60385 0.00009 0.00037 -0.00370 -0.00334 -0.60720 D124 1.45811 0.00015 -0.00010 -0.00886 -0.00896 1.44915 D125 -2.74525 0.00010 0.00011 -0.00469 -0.00456 -2.74980 D126 1.48052 -0.00014 0.00036 -0.00869 -0.00837 1.47215 D127 -2.74070 -0.00008 -0.00011 -0.01385 -0.01399 -2.75469 D128 -0.66087 -0.00013 0.00010 -0.00968 -0.00959 -0.67046 D129 -2.88426 0.00086 0.00078 0.00534 0.00609 -2.87817 D130 -0.80927 0.00094 0.00042 0.00156 0.00194 -0.80733 D131 1.26994 0.00094 0.00061 0.00338 0.00395 1.27389 D132 0.53390 -0.00075 0.00094 0.00410 0.00510 0.53900 D133 2.60889 -0.00067 0.00058 0.00032 0.00095 2.60984 D134 -1.59509 -0.00067 0.00078 0.00214 0.00296 -1.59213 D135 -2.93159 -0.00034 -0.00037 -0.00982 -0.01024 -2.94183 D136 -0.92214 -0.00078 -0.00009 -0.00275 -0.00288 -0.92502 D137 1.12782 -0.00085 -0.00018 -0.00942 -0.00963 1.11820 D138 0.24967 -0.00028 -0.00000 -0.00411 -0.00416 0.24550 D139 2.25912 -0.00072 0.00027 0.00296 0.00320 2.26232 D140 -1.97410 -0.00078 0.00019 -0.00371 -0.00355 -1.97765 D141 -1.99179 -0.00002 0.00172 0.05612 0.05784 -1.93395 D142 -0.05991 0.00025 0.00152 0.05473 0.05624 -0.00367 D143 2.38729 -0.00030 0.00177 0.05053 0.05231 2.43960 D144 2.51140 -0.00010 -0.00303 -0.06348 -0.06651 2.44490 D145 -1.70514 -0.00010 -0.00305 -0.06367 -0.06672 -1.77187 D146 0.40044 -0.00001 -0.00315 -0.06528 -0.06843 0.33201 D147 0.73941 0.00019 0.00275 0.03157 0.03432 0.77373 D148 2.82356 -0.00006 0.00255 0.03076 0.03331 2.85687 D149 -1.38183 -0.00015 0.00277 0.03257 0.03535 -1.34648 Item Value Threshold Converged? Maximum Force 0.024247 0.000450 NO RMS Force 0.003448 0.000300 NO Maximum Displacement 0.765525 0.001800 NO RMS Displacement 0.164517 0.001200 NO Predicted change in Energy=-1.441865D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:53:16 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.024825 14.311513 -0.579809 2 8 0 21.070905 13.960997 -1.568725 3 8 0 19.814205 13.549324 0.744220 4 8 0 20.089354 15.915555 -0.120573 5 6 0 20.800638 16.845873 -0.995556 6 1 0 20.750950 16.476849 -2.022163 7 1 0 21.844355 16.897099 -0.666332 8 6 0 20.259486 18.267992 -0.907924 9 1 0 20.842329 18.853112 -1.629565 10 8 0 18.846125 18.329268 -1.298396 11 6 0 18.091862 19.117309 -0.428874 12 1 0 17.525027 19.873607 -0.980175 13 7 0 17.045511 18.208437 0.164461 14 6 0 17.398851 16.982016 0.607401 15 1 0 18.407059 16.593495 0.475959 16 7 0 16.367758 16.310198 1.104685 17 6 0 15.265517 17.137238 0.938901 18 6 0 13.877751 16.927380 1.178146 19 8 0 13.289574 15.902062 1.542640 20 7 0 13.142124 18.101384 0.891931 21 1 0 12.147256 18.018478 1.072021 22 6 0 13.666066 19.272825 0.377133 23 7 0 12.810270 20.308348 0.189788 24 1 0 13.178495 21.122248 -0.280577 25 1 0 11.809893 20.198424 0.237064 26 7 0 14.939457 19.425841 0.083633 27 6 0 15.694402 18.345393 0.372268 28 6 0 20.374947 19.006751 0.456280 29 1 0 20.602107 18.288304 1.253976 30 6 0 19.011895 19.705249 0.660687 31 1 0 18.589529 19.568836 1.659663 32 1 0 19.156811 20.775446 0.498463 33 8 0 21.348691 20.015808 0.439684 34 78 0 16.717309 14.330136 1.537434 35 7 0 18.443652 14.861516 2.578420 36 7 0 14.930220 13.796601 0.573715 37 7 0 17.495864 12.387069 1.554346 38 1 0 17.021360 11.717495 0.948845 39 1 0 18.462204 12.586694 1.143685 40 1 0 17.601095 11.949389 2.471084 41 1 0 14.617070 12.849126 0.787004 42 1 0 14.201270 14.453589 0.909784 43 1 0 15.008344 13.875306 -0.441718 44 1 0 18.554827 15.868022 2.706123 45 1 0 18.475947 14.439831 3.507781 46 1 0 19.241139 14.482715 1.976055 47 15 0 22.979908 19.518170 0.355458 48 8 0 23.400790 19.671766 -1.076012 49 8 0 23.055333 18.223355 1.116166 50 8 0 23.594863 20.730060 1.283881 51 6 0 24.410283 21.734060 0.695983 52 1 0 24.144013 22.700333 1.143429 53 1 0 25.469130 21.531775 0.909511 54 1 0 24.273692 21.774204 -0.388406 55 8 0 18.504513 14.266397 -1.241386 56 6 0 18.321288 14.868001 -2.530073 57 1 0 19.135689 14.589020 -3.204883 58 1 0 17.372798 14.498549 -2.932691 59 1 0 18.277272 15.960679 -2.434615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1271335 0.0636451 0.0482216 Leave Link 202 at Mon Dec 8 19:53:17 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4760.5907262586 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:53:17 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= 19306 NPrTT= 120500 LenC2= 15477 LenP2D= 51617. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.10D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 563 563 563 563 563 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:53:17 2025, MaxMem= 4026531840 cpu: 10.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:53:17 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004953 0.034089 -0.202478 Rot= 0.999997 -0.001787 0.001612 0.000731 Ang= -0.29 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31070240082 Leave Link 401 at Mon Dec 8 19:53:19 2025, MaxMem= 4026531840 cpu: 37.0 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= 4025842566 LenY= 4025506746 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.37382824196 DIIS: error= 9.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.37382824196 IErMin= 1 ErrMin= 9.01D-03 ErrMax= 9.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-02 BMatP= 6.37D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.962 Goal= None Shift= 0.000 GapD= 1.962 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.70D-04 MaxDP=3.30D-02 OVMax= 4.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.70D-04 CP: 9.98D-01 E= -2465.47566148110 Delta-E= -0.101833239134 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47566148110 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 6.37D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: -0.334D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.327D-01 0.103D+01 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.60D-02 DE=-1.02D-01 OVMax= 1.44D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 9.98D-01 1.06D+00 E= -2465.47473831683 Delta-E= 0.000923164272 Rises=F Damp=F DIIS: error= 4.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47566148110 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 1.57D-03 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: -0.422D-01 0.650D+00 0.393D+00 Coeff-En: 0.000D+00 0.613D+00 0.387D+00 Coeff: -0.552D-02 0.618D+00 0.388D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.03D-02 DE= 9.23D-04 OVMax= 9.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-05 CP: 9.98D-01 1.08D+00 4.16D-01 E= -2465.47744379108 Delta-E= -0.002705474252 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47744379108 IErMin= 4 ErrMin= 5.15D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: -0.145D-01 0.181D+00 0.186D+00 0.647D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.145D-01 0.180D+00 0.185D+00 0.649D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=1.70D-03 DE=-2.71D-03 OVMax= 2.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 9.98D-01 1.08D+00 4.88D-01 7.88D-01 E= -2465.47750493613 Delta-E= -0.000061145049 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47750493613 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 9.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.316D-02 0.224D-01 0.636D-01 0.421D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.193D+00 0.807D+00 Coeff: -0.316D-02 0.224D-01 0.635D-01 0.421D+00 0.496D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=5.49D-04 DE=-6.11D-05 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.67D-06 CP: 9.98D-01 1.08D+00 4.87D-01 8.78D-01 6.02D-01 E= -2465.47752545012 Delta-E= -0.000020513989 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47752545012 IErMin= 6 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03-0.671D-02 0.160D-01 0.166D+00 0.269D+00 0.555D+00 Coeff: -0.336D-03-0.671D-02 0.160D-01 0.166D+00 0.269D+00 0.555D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=2.48D-04 DE=-2.05D-05 OVMax= 5.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 9.98D-01 1.08D+00 4.90D-01 8.87D-01 6.61D-01 CP: 6.04D-01 E= -2465.47752658634 Delta-E= -0.000001136222 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47752658634 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.845D-02 0.129D-02 0.508D-01 0.111D+00 0.378D+00 Coeff-Com: 0.467D+00 Coeff: 0.242D-03-0.845D-02 0.129D-02 0.508D-01 0.111D+00 0.378D+00 Coeff: 0.467D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=8.62D-05 DE=-1.14D-06 OVMax= 2.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 9.98D-01 1.08D+00 4.91D-01 8.93D-01 6.56D-01 CP: 7.02D-01 5.93D-01 E= -2465.47752696315 Delta-E= -0.000000376815 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47752696315 IErMin= 8 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 4.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.397D-02-0.898D-03 0.113D-01 0.331D-01 0.147D+00 Coeff-Com: 0.247D+00 0.567D+00 Coeff: 0.166D-03-0.397D-02-0.898D-03 0.113D-01 0.331D-01 0.147D+00 Coeff: 0.247D+00 0.567D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=1.93D-05 DE=-3.77D-07 OVMax= 3.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 9.98D-01 1.08D+00 4.91D-01 8.94D-01 6.62D-01 CP: 7.16D-01 6.58D-01 7.88D-01 E= -2465.47752698182 Delta-E= -0.000000018662 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47752698182 IErMin= 9 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-04-0.873D-03-0.689D-03-0.160D-02 0.106D-02 0.213D-01 Coeff-Com: 0.613D-01 0.308D+00 0.611D+00 Coeff: 0.558D-04-0.873D-03-0.689D-03-0.160D-02 0.106D-02 0.213D-01 Coeff: 0.613D-01 0.308D+00 0.611D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=9.40D-06 DE=-1.87D-08 OVMax= 1.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.98D-01 1.08D+00 4.91D-01 8.94D-01 6.63D-01 CP: 7.23D-01 6.69D-01 8.70D-01 8.41D-01 E= -2465.47752698469 Delta-E= -0.000000002879 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47752698469 IErMin=10 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-05 0.156D-03-0.265D-03-0.293D-02-0.508D-02-0.125D-01 Coeff-Com: -0.542D-02 0.902D-01 0.377D+00 0.559D+00 Coeff: 0.662D-05 0.156D-03-0.265D-03-0.293D-02-0.508D-02-0.125D-01 Coeff: -0.542D-02 0.902D-01 0.377D+00 0.559D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=4.03D-06 DE=-2.88D-09 OVMax= 5.76D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 9.98D-01 1.08D+00 4.91D-01 8.95D-01 6.64D-01 CP: 7.23D-01 6.78D-01 8.99D-01 9.27D-01 7.27D-01 E= -2465.47752698505 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47752698505 IErMin=11 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 7.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-05 0.193D-03-0.504D-04-0.133D-02-0.279D-02-0.926D-02 Coeff-Com: -0.107D-01 0.773D-02 0.119D+00 0.291D+00 0.607D+00 Coeff: -0.343D-05 0.193D-03-0.504D-04-0.133D-02-0.279D-02-0.926D-02 Coeff: -0.107D-01 0.773D-02 0.119D+00 0.291D+00 0.607D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.59D-06 DE=-3.51D-10 OVMax= 2.21D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 9.98D-01 1.08D+00 4.91D-01 8.95D-01 6.64D-01 CP: 7.24D-01 6.80D-01 9.09D-01 9.51D-01 7.98D-01 CP: 8.33D-01 E= -2465.47752698497 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.47752698505 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-12 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-05 0.733D-04 0.542D-05-0.300D-03-0.745D-03-0.299D-02 Coeff-Com: -0.447D-02-0.707D-02 0.132D-01 0.772D-01 0.309D+00 0.616D+00 Coeff: -0.228D-05 0.733D-04 0.542D-05-0.300D-03-0.745D-03-0.299D-02 Coeff: -0.447D-02-0.707D-02 0.132D-01 0.772D-01 0.309D+00 0.616D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=6.26D-07 DE= 7.09D-11 OVMax= 8.26D-07 SCF Done: E(RB3LYP) = -2465.47752698 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0386 KE= 2.373808720514D+03 PE=-1.528998539719D+04 EE= 5.690108423428D+03 Leave Link 502 at Mon Dec 8 19:53:54 2025, MaxMem= 4026531840 cpu: 850.8 elap: 35.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:53:54 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= 19306 NPrTT= 120500 LenC2= 15477 LenP2D= 51617. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:53:55 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:53:55 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:54:04 2025, MaxMem= 4026531840 cpu: 229.3 elap: 9.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.30506019D+01-2.60433519D+00 1.66730884D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000800834 0.001775360 0.005801804 2 8 -0.000036351 -0.000194866 -0.000533563 3 8 0.001637755 0.001000367 -0.001748447 4 8 0.001229223 -0.001065245 -0.003650287 5 6 0.002379040 0.001641763 0.005578131 6 1 0.001149716 0.001196518 0.000181482 7 1 -0.000484851 -0.001144220 -0.001369669 8 6 -0.000625362 0.002834782 0.000315496 9 1 -0.001293461 -0.000148827 -0.000587475 10 8 0.001558206 0.001483132 0.000088314 11 6 -0.002519561 0.001970032 -0.001073844 12 1 -0.000644010 -0.000418753 0.000297225 13 7 0.001320999 -0.000915239 0.002421725 14 6 0.001066899 -0.000754061 0.001018020 15 1 0.000021878 -0.000221847 -0.000120240 16 7 -0.001255920 -0.001897941 -0.001428092 17 6 -0.000619729 0.002003868 0.002170071 18 6 0.001431704 0.002446101 -0.001295236 19 8 -0.001880325 -0.000329328 0.000592796 20 7 0.000234920 -0.000354475 0.000192975 21 1 -0.000116457 0.000052091 0.000026142 22 6 -0.000398990 -0.000429047 -0.000145507 23 7 0.000254783 -0.000234798 0.001005392 24 1 0.000038890 0.000300938 -0.000135131 25 1 -0.000440343 -0.000028186 -0.000636608 26 7 0.000679625 -0.001004099 0.000090681 27 6 -0.000021524 0.001209458 -0.000438949 28 6 0.004445061 0.001263758 0.004366516 29 1 -0.000618080 -0.000497752 -0.000227502 30 6 -0.002760087 -0.003729557 -0.006692573 31 1 0.000472631 -0.000079344 0.000514348 32 1 0.000328383 -0.000177561 -0.000973136 33 8 -0.001858755 0.000560047 0.001372475 34 78 0.000737552 -0.000404092 -0.000500034 35 7 0.001111733 -0.001042489 -0.001625368 36 7 0.001185852 -0.001285337 -0.000141009 37 7 0.003529693 0.000908156 0.000619550 38 1 -0.000152659 0.000202112 -0.000245945 39 1 -0.002943524 -0.000203215 0.000687024 40 1 -0.000046376 -0.000415200 -0.000320356 41 1 0.000244150 0.000052111 0.000047484 42 1 -0.000346683 0.000456386 0.000004897 43 1 0.000391983 0.000114641 -0.000084640 44 1 0.000679091 -0.000037324 -0.000346176 45 1 0.000469027 0.000298365 -0.000043763 46 1 -0.002457993 0.000806091 0.001027082 47 15 0.002053197 -0.004246856 0.002162847 48 8 -0.000092950 -0.000318009 -0.000939580 49 8 -0.001899956 0.000630134 -0.002081321 50 8 -0.000002942 0.001245654 -0.000137601 51 6 -0.000112765 -0.000222185 -0.000139296 52 1 -0.000077762 -0.000018756 -0.000021048 53 1 -0.000006530 0.000094356 0.000008308 54 1 0.000009874 -0.000074165 -0.000035617 55 8 -0.004425520 -0.002214823 -0.002624142 56 6 0.000453442 0.000809851 0.001307615 57 1 0.000048299 -0.000276850 -0.000290885 58 1 -0.000100516 -0.000112173 -0.000026017 59 1 -0.000122793 -0.000859451 -0.001239345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692573 RMS 0.001523380 Leave Link 716 at Mon Dec 8 19:54:04 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 0.011979863 RMS 0.001569948 Search for a local minimum. Step number 67 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15699D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 67 DE= -1.48D-03 DEPred=-1.44D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 3.1036D+00 2.1349D+00 Trust test= 1.03D+00 RLast= 7.12D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 ITU= 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00116 0.00139 0.00250 0.00349 Eigenvalues --- 0.00565 0.00670 0.00708 0.00887 0.01034 Eigenvalues --- 0.01179 0.01332 0.01410 0.01564 0.01648 Eigenvalues --- 0.01820 0.01856 0.01949 0.02068 0.02146 Eigenvalues --- 0.02288 0.02348 0.02421 0.02683 0.02867 Eigenvalues --- 0.03080 0.03181 0.03299 0.03392 0.03525 Eigenvalues --- 0.03563 0.03663 0.03899 0.03956 0.04345 Eigenvalues --- 0.04589 0.04616 0.05035 0.05178 0.05448 Eigenvalues --- 0.05712 0.05750 0.06036 0.06353 0.06568 Eigenvalues --- 0.06855 0.07110 0.07149 0.07584 0.08205 Eigenvalues --- 0.08409 0.09712 0.09861 0.09996 0.10165 Eigenvalues --- 0.10299 0.10505 0.11605 0.11813 0.12697 Eigenvalues --- 0.12787 0.13350 0.13956 0.14301 0.14838 Eigenvalues --- 0.15077 0.15261 0.15361 0.15438 0.15718 Eigenvalues --- 0.15863 0.15893 0.15945 0.15970 0.15985 Eigenvalues --- 0.15992 0.16006 0.16022 0.16069 0.16143 Eigenvalues --- 0.16249 0.16599 0.16609 0.16769 0.16928 Eigenvalues --- 0.17157 0.17626 0.18163 0.19506 0.19575 Eigenvalues --- 0.20319 0.20787 0.21252 0.21438 0.22154 Eigenvalues --- 0.23619 0.23716 0.24086 0.24301 0.24884 Eigenvalues --- 0.24905 0.25004 0.25144 0.25289 0.25536 Eigenvalues --- 0.25794 0.26741 0.27353 0.28051 0.28792 Eigenvalues --- 0.29340 0.30485 0.31639 0.33024 0.33293 Eigenvalues --- 0.33493 0.33745 0.34139 0.34184 0.34229 Eigenvalues --- 0.34360 0.34361 0.34419 0.34433 0.34516 Eigenvalues --- 0.34610 0.34686 0.34765 0.34941 0.35110 Eigenvalues --- 0.35778 0.36236 0.36801 0.37955 0.39007 Eigenvalues --- 0.40119 0.40972 0.41533 0.42658 0.42751 Eigenvalues --- 0.43262 0.43405 0.43489 0.43579 0.43647 Eigenvalues --- 0.43801 0.43968 0.44285 0.44352 0.44411 Eigenvalues --- 0.45852 0.47289 0.49088 0.49779 0.50588 Eigenvalues --- 0.50966 0.53737 0.54691 0.58453 0.60867 Eigenvalues --- 0.62709 0.65210 0.66660 0.66916 0.69447 Eigenvalues --- 0.72839 0.91689 0.99688 1.91872 3.31994 Eigenvalues --- 19.39841 RFO step: Lambda=-2.14580281D-03 EMin= 1.07075152D-04 Quartic linear search produced a step of 0.35525. Iteration 1 RMS(Cart)= 0.14827575 RMS(Int)= 0.00451193 Iteration 2 RMS(Cart)= 0.01146167 RMS(Int)= 0.00043790 Iteration 3 RMS(Cart)= 0.00003229 RMS(Int)= 0.00043768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043768 ITry= 1 IFail=0 DXMaxC= 6.71D-01 DCOld= 1.00D+10 DXMaxT= 2.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79979 0.00038 0.00000 0.00068 0.00068 2.80048 R2 2.91431 -0.00222 0.00023 -0.00232 -0.00208 2.91223 R3 3.15534 0.00002 0.00220 0.00053 0.00273 3.15808 R4 3.13436 0.00503 -0.00282 0.00078 -0.00205 3.13232 R5 2.76250 -0.00005 -0.00021 -0.00097 -0.00118 2.76132 R6 2.06367 -0.00063 -0.00008 0.00018 0.00010 2.06377 R7 2.07040 -0.00093 0.00025 -0.00268 -0.00243 2.06797 R8 2.88017 -0.00028 0.00057 0.00376 0.00432 2.88450 R9 2.07254 -0.00038 0.00025 -0.00047 -0.00021 2.07232 R10 2.77334 -0.00010 0.00098 -0.00048 0.00119 2.77453 R11 2.93981 -0.00152 0.00101 0.00388 0.00466 2.94448 R12 2.63614 -0.00102 0.00037 0.00153 0.00260 2.63874 R13 2.06769 -0.00011 -0.00013 -0.00050 -0.00063 2.06707 R14 2.84901 -0.00052 0.00018 -0.00118 -0.00100 2.84801 R15 2.91489 -0.00335 -0.00060 -0.00636 -0.00717 2.90772 R16 2.55299 -0.00064 -0.00013 0.00065 0.00055 2.55353 R17 2.59618 -0.00073 0.00003 -0.00130 -0.00126 2.59492 R18 2.05686 0.00011 0.00008 -0.00016 -0.00008 2.05678 R19 2.50827 -0.00103 0.00067 0.00152 0.00219 2.51047 R20 2.62285 0.00363 -0.00014 0.00168 0.00150 2.62435 R21 3.88664 0.00075 0.00134 0.00879 0.01012 3.89676 R22 2.69057 0.00069 0.00023 -0.00010 0.00014 2.69071 R23 2.64876 0.00121 -0.00014 -0.00112 -0.00126 2.64750 R24 2.33753 0.00134 -0.00007 0.00098 0.00091 2.33844 R25 2.67338 -0.00067 -0.00004 -0.00065 -0.00071 2.67267 R26 1.91700 0.00011 -0.00001 -0.00001 -0.00001 1.91698 R27 2.61289 -0.00089 0.00013 -0.00096 -0.00084 2.61205 R28 2.56320 0.00009 -0.00116 -0.00025 -0.00141 2.56180 R29 2.48632 -0.00009 0.00020 -0.00007 0.00012 2.48644 R30 1.90784 0.00032 -0.00034 -0.00016 -0.00050 1.90735 R31 1.90391 0.00041 -0.00040 0.00001 -0.00039 1.90352 R32 2.54981 -0.00096 0.00009 -0.00026 -0.00016 2.54966 R33 2.07361 0.00003 0.00046 0.00064 0.00110 2.07471 R34 2.91997 -0.00009 0.00067 0.00494 0.00476 2.92473 R35 2.65010 -0.00308 0.00002 -0.00124 -0.00122 2.64888 R36 2.06573 0.00030 -0.00046 -0.00059 -0.00105 2.06469 R37 2.06373 0.00001 0.00013 -0.00002 0.00012 2.06385 R38 3.22674 0.00079 -0.00102 -0.00044 -0.00146 3.22528 R39 3.93965 -0.00066 0.00075 -0.00089 -0.00015 3.93950 R40 3.96712 -0.00100 0.00072 -0.00291 -0.00219 3.96493 R41 3.95578 -0.00031 -0.00014 0.00140 0.00127 3.95705 R42 1.92874 -0.00001 -0.00004 0.00027 0.00023 1.92897 R43 1.92953 -0.00015 0.00012 0.00026 0.00038 1.92992 R44 2.01973 -0.00270 0.00067 -0.00119 -0.00052 2.01921 R45 1.92832 -0.00011 0.00004 0.00009 0.00013 1.92845 R46 1.96017 0.00053 0.00007 -0.00067 -0.00060 1.95957 R47 1.93030 0.00012 -0.00007 0.00024 0.00016 1.93046 R48 1.92726 0.00009 -0.00005 0.00025 0.00021 1.92746 R49 2.01971 -0.00296 0.00120 -0.00037 0.00083 2.02055 R50 1.92997 -0.00012 0.00007 -0.00007 -0.00000 1.92997 R51 2.83449 0.00084 -0.00035 0.00066 0.00032 2.83480 R52 2.84146 -0.00169 -0.00004 -0.00148 -0.00152 2.83994 R53 3.11020 0.00050 0.00002 -0.00082 -0.00080 3.10940 R54 2.68484 -0.00019 -0.00002 -0.00004 -0.00006 2.68479 R55 2.07422 -0.00001 0.00024 0.00006 0.00030 2.07452 R56 2.07670 -0.00002 -0.00000 -0.00022 -0.00022 2.07647 R57 2.06678 0.00003 -0.00003 -0.00016 -0.00019 2.06660 R58 2.70977 0.00001 0.00023 0.00087 0.00110 2.71087 R59 2.06702 0.00029 0.00017 0.00027 0.00044 2.06746 R60 2.06856 0.00014 -0.00012 0.00008 -0.00003 2.06853 R61 2.07440 -0.00096 0.00008 -0.00160 -0.00152 2.07287 A1 2.15622 -0.00055 0.00036 -0.00640 -0.00608 2.15014 A2 1.96445 -0.00098 -0.00039 -0.00013 -0.00055 1.96390 A3 1.95466 -0.00246 0.00241 0.00068 0.00306 1.95771 A4 1.81721 -0.00228 -0.00024 -0.00550 -0.00577 1.81144 A5 1.77605 0.00009 0.00209 0.00044 0.00252 1.77858 A6 1.74290 0.00824 -0.00538 0.01552 0.01012 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2.94306 -0.00047 0.02182 0.00678 0.02866 2.97172 D95 -0.03477 0.00005 0.00059 -0.00102 -0.00044 -0.03521 D96 3.09107 0.00001 0.00198 0.00241 0.00437 3.09543 D97 3.12941 0.00017 0.00475 0.00273 0.00744 3.13686 D98 -0.00895 -0.00010 0.00102 -0.00085 0.00021 -0.00874 D99 0.19236 0.00096 0.04369 0.08193 0.12530 0.31765 D100 2.32877 0.00067 0.04923 0.08392 0.13251 2.46128 D101 -1.86223 0.00033 0.04924 0.07852 0.12780 -1.73443 D102 -1.89931 0.00126 0.04113 0.08503 0.12647 -1.77284 D103 0.23711 0.00098 0.04668 0.08703 0.13368 0.37079 D104 2.32929 0.00063 0.04669 0.08162 0.12897 2.45826 D105 2.28411 -0.00021 0.04237 0.08449 0.12671 2.41082 D106 -1.86266 -0.00049 0.04792 0.08649 0.13392 -1.72874 D107 0.22953 -0.00083 0.04792 0.08108 0.12921 0.35873 D108 -1.21765 0.00029 -0.02803 -0.04335 -0.07260 -1.29025 D109 0.92453 -0.00015 -0.02439 -0.03859 -0.06297 0.86156 D110 3.05593 0.00213 -0.02354 -0.03504 -0.05737 2.99855 D111 1.74765 -0.00086 -0.01159 -0.03540 -0.04699 1.70066 D112 -0.58320 0.00184 -0.01464 -0.03505 -0.04969 -0.63289 D113 -2.54182 -0.00079 -0.01136 -0.03578 -0.04714 -2.58896 D114 0.14823 -0.00030 -0.00299 -0.01436 -0.01730 0.13093 D115 2.26689 -0.00013 -0.00373 -0.00890 -0.01260 2.25429 D116 -1.93952 -0.00007 -0.00477 -0.01123 -0.01597 -1.95549 D117 3.01051 -0.00012 -0.00277 -0.01119 -0.01398 2.99654 D118 -1.15401 0.00005 -0.00351 -0.00573 -0.00927 -1.16328 D119 0.92277 0.00010 -0.00455 -0.00806 -0.01265 0.91012 D120 -2.71034 -0.00070 -0.00028 -0.00852 -0.00882 -2.71915 D121 -0.65399 -0.00035 -0.00227 -0.00846 -0.01076 -0.66475 D122 1.43024 -0.00029 -0.00071 -0.00626 -0.00697 1.42327 D123 -0.60720 0.00002 -0.00119 -0.00131 -0.00251 -0.60971 D124 1.44915 0.00037 -0.00318 -0.00126 -0.00445 1.44470 D125 -2.74980 0.00043 -0.00162 0.00094 -0.00066 -2.75047 D126 1.47215 -0.00023 -0.00297 -0.00596 -0.00894 1.46321 D127 -2.75469 0.00012 -0.00497 -0.00591 -0.01088 -2.76557 D128 -0.67046 0.00018 -0.00341 -0.00371 -0.00709 -0.67755 D129 -2.87817 0.00029 0.00216 0.00690 0.00904 -2.86913 D130 -0.80733 0.00025 0.00069 0.00631 0.00699 -0.80034 D131 1.27389 0.00010 0.00140 0.00629 0.00766 1.28154 D132 0.53900 0.00011 0.00181 0.00403 0.00588 0.54488 D133 2.60984 0.00006 0.00034 0.00345 0.00383 2.61367 D134 -1.59213 -0.00008 0.00105 0.00343 0.00450 -1.58763 D135 -2.94183 0.00102 -0.00364 0.00289 -0.00078 -2.94261 D136 -0.92502 0.00068 -0.00102 0.00152 0.00047 -0.92454 D137 1.11820 0.00120 -0.00342 0.00275 -0.00069 1.11750 D138 0.24550 -0.00014 -0.00148 0.00186 0.00035 0.24585 D139 2.26232 -0.00049 0.00114 0.00049 0.00160 2.26392 D140 -1.97765 0.00004 -0.00126 0.00172 0.00043 -1.97722 D141 -1.93395 -0.00054 0.02055 0.02079 0.04133 -1.89262 D142 -0.00367 -0.00072 0.01998 0.02003 0.04001 0.03634 D143 2.43960 0.00142 0.01858 0.02102 0.03961 2.47920 D144 2.44490 -0.00015 -0.02363 -0.01919 -0.04281 2.40208 D145 -1.77187 -0.00012 -0.02370 -0.01875 -0.04245 -1.81432 D146 0.33201 -0.00009 -0.02431 -0.01903 -0.04334 0.28867 D147 0.77373 0.00062 0.01219 -0.00582 0.00637 0.78009 D148 2.85687 -0.00023 0.01183 -0.00996 0.00188 2.85875 D149 -1.34648 0.00002 0.01256 -0.00779 0.00477 -1.34171 Item Value Threshold Converged? Maximum Force 0.011980 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.671053 0.001800 NO RMS Displacement 0.150926 0.001200 NO Predicted change in Energy=-1.694856D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:54:05 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.070331 14.321088 -0.714864 2 8 0 21.115062 14.012595 -1.719621 3 8 0 19.934395 13.564128 0.620605 4 8 0 20.072462 15.929852 -0.262400 5 6 0 20.783738 16.887335 -1.106497 6 1 0 20.767142 16.528848 -2.137951 7 1 0 21.817668 16.950977 -0.753679 8 6 0 20.219409 18.301881 -1.003930 9 1 0 20.812584 18.908735 -1.698524 10 8 0 18.814701 18.338066 -1.429546 11 6 0 18.030610 19.135120 -0.593044 12 1 0 17.430870 19.841388 -1.174414 13 7 0 17.025827 18.221990 0.061138 14 6 0 17.414902 17.019933 0.540317 15 1 0 18.420403 16.636344 0.377703 16 7 0 16.413655 16.357876 1.109571 17 6 0 15.297499 17.170994 0.962399 18 6 0 13.925555 16.965004 1.282903 19 8 0 13.362799 15.952802 1.718834 20 7 0 13.165429 18.118922 0.981288 21 1 0 12.181338 18.034976 1.212743 22 6 0 13.651490 19.270386 0.390990 23 7 0 12.777859 20.288870 0.198028 24 1 0 13.113500 21.087633 -0.319717 25 1 0 11.783846 20.184246 0.323116 26 7 0 14.907216 19.418300 0.026954 27 6 0 15.684667 18.356234 0.323571 28 6 0 20.277732 19.026910 0.374027 29 1 0 20.394157 18.297503 1.186293 30 6 0 18.940014 19.801144 0.454328 31 1 0 18.486428 19.800138 1.448311 32 1 0 19.139047 20.838906 0.178268 33 8 0 21.310407 19.971773 0.449235 34 78 0 16.798387 14.387149 1.579017 35 7 0 18.587047 14.931471 2.501170 36 7 0 14.960076 13.822839 0.739730 37 7 0 17.572897 12.441868 1.606867 38 1 0 17.064196 11.754173 1.051315 39 1 0 18.514452 12.626474 1.135018 40 1 0 17.730855 12.031829 2.528801 41 1 0 14.662216 12.884008 1.006713 42 1 0 14.250782 14.491278 1.093813 43 1 0 14.976576 13.864655 -0.280837 44 1 0 18.726255 15.939020 2.587379 45 1 0 18.664985 14.539899 3.441162 46 1 0 19.343194 14.518638 1.869079 47 15 0 22.906576 19.386578 0.600098 48 8 0 23.494617 19.391301 -0.779948 49 8 0 22.820132 18.164813 1.470910 50 8 0 23.484092 20.643372 1.491368 51 6 0 24.381795 21.578714 0.910221 52 1 0 24.087482 22.587054 1.229237 53 1 0 25.403868 21.385893 1.264617 54 1 0 24.370681 21.514210 -0.181415 55 8 0 18.541433 14.187173 -1.340973 56 6 0 18.284960 14.803896 -2.610520 57 1 0 19.096939 14.590246 -3.311946 58 1 0 17.352787 14.380548 -2.997850 59 1 0 18.173875 15.888521 -2.490205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1233764 0.0653285 0.0495696 Leave Link 202 at Mon Dec 8 19:54:05 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4760.4853498267 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:54:05 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= 19306 NPrTT= 120500 LenC2= 15515 LenP2D= 51715. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.10D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:54:05 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:54:05 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.022553 0.025216 -0.213286 Rot= 0.999996 -0.002309 0.001439 0.000167 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31682550872 Leave Link 401 at Mon Dec 8 19:54:07 2025, MaxMem= 4026531840 cpu: 37.1 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= 4025842566 LenY= 4025506746 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.40103914045 DIIS: error= 8.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.40103914045 IErMin= 1 ErrMin= 8.98D-03 ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-02 BMatP= 4.82D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.894 Goal= None Shift= 0.000 GapD= 1.894 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.91D-04 MaxDP=2.69D-02 OVMax= 4.80D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.91D-04 CP: 9.99D-01 E= -2465.47792846166 Delta-E= -0.076889321217 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47792846166 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 4.82D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: -0.260D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.49D-02 DE=-7.69D-02 OVMax= 1.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.51D-04 CP: 9.98D-01 1.05D+00 E= -2465.47681423852 Delta-E= 0.001114223144 Rises=F Damp=F DIIS: error= 3.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47792846166 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 3.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.426D-01 0.654D+00 0.389D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.619D-02 0.643D+00 0.363D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.35D-05 MaxDP=9.42D-03 DE= 1.11D-03 OVMax= 8.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 9.98D-01 1.07D+00 4.37D-01 E= -2465.47944230514 Delta-E= -0.002628066624 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47944230514 IErMin= 4 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: -0.160D-01 0.202D+00 0.153D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.160D-01 0.201D+00 0.153D+00 0.662D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=9.09D-04 DE=-2.63D-03 OVMax= 1.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 9.98D-01 1.08D+00 4.69D-01 7.93D-01 E= -2465.47946631495 Delta-E= -0.000024009802 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47946631495 IErMin= 5 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 4.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.365D-02 0.306D-01 0.395D-01 0.425D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.297D+00 0.703D+00 Coeff: -0.364D-02 0.305D-01 0.394D-01 0.425D+00 0.509D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=4.98D-04 DE=-2.40D-05 OVMax= 1.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-06 CP: 9.98D-01 1.08D+00 4.68D-01 8.89D-01 6.38D-01 E= -2465.47948206270 Delta-E= -0.000015747752 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47948206270 IErMin= 6 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-03-0.380D-02 0.642D-02 0.167D+00 0.274D+00 0.557D+00 Coeff: -0.490D-03-0.380D-02 0.642D-02 0.167D+00 0.274D+00 0.557D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=2.24D-04 DE=-1.57D-05 OVMax= 4.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 9.98D-01 1.08D+00 4.72D-01 9.03D-01 6.90D-01 CP: 5.96D-01 E= -2465.47948297434 Delta-E= -0.000000911637 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47948297434 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.770D-02-0.168D-02 0.510D-01 0.112D+00 0.378D+00 Coeff-Com: 0.468D+00 Coeff: 0.206D-03-0.770D-02-0.168D-02 0.510D-01 0.112D+00 0.378D+00 Coeff: 0.468D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=7.93D-05 DE=-9.12D-07 OVMax= 1.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.67D-07 CP: 9.98D-01 1.08D+00 4.72D-01 9.09D-01 6.87D-01 CP: 6.93D-01 5.95D-01 E= -2465.47948327897 Delta-E= -0.000000304637 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47948327897 IErMin= 8 ErrMin= 3.78D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.396D-02-0.169D-02 0.976D-02 0.312D-01 0.145D+00 Coeff-Com: 0.254D+00 0.565D+00 Coeff: 0.172D-03-0.396D-02-0.169D-02 0.976D-02 0.312D-01 0.145D+00 Coeff: 0.254D+00 0.565D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=1.69D-05 DE=-3.05D-07 OVMax= 4.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 9.98D-01 1.08D+00 4.72D-01 9.09D-01 6.94D-01 CP: 7.10D-01 6.67D-01 7.69D-01 E= -2465.47948329675 Delta-E= -0.000000017780 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47948329675 IErMin= 9 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-04-0.114D-02-0.692D-03-0.120D-02 0.250D-02 0.291D-01 Coeff-Com: 0.754D-01 0.304D+00 0.592D+00 Coeff: 0.672D-04-0.114D-02-0.692D-03-0.120D-02 0.250D-02 0.291D-01 Coeff: 0.754D-01 0.304D+00 0.592D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=9.08D-06 DE=-1.78D-08 OVMax= 1.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.98D-01 1.08D+00 4.72D-01 9.10D-01 6.95D-01 CP: 7.17D-01 6.78D-01 8.47D-01 8.64D-01 E= -2465.47948329905 Delta-E= -0.000000002294 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47948329905 IErMin=10 ErrMin= 8.81D-07 ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-05 0.152D-03-0.660D-04-0.287D-02-0.519D-02-0.133D-01 Coeff-Com: -0.803D-02 0.677D-01 0.371D+00 0.591D+00 Coeff: 0.622D-05 0.152D-03-0.660D-04-0.287D-02-0.519D-02-0.133D-01 Coeff: -0.803D-02 0.677D-01 0.371D+00 0.591D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=6.43D-06 DE=-2.29D-09 OVMax= 7.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 9.98D-01 1.08D+00 4.72D-01 9.10D-01 6.96D-01 CP: 7.17D-01 6.90D-01 8.81D-01 9.65D-01 7.41D-01 E= -2465.47948329960 Delta-E= -0.000000000558 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47948329960 IErMin=11 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-05 0.212D-03 0.466D-04-0.134D-02-0.297D-02-0.102D-01 Coeff-Com: -0.128D-01 0.654D-04 0.123D+00 0.301D+00 0.603D+00 Coeff: -0.442D-05 0.212D-03 0.466D-04-0.134D-02-0.297D-02-0.102D-01 Coeff: -0.128D-01 0.654D-04 0.123D+00 0.301D+00 0.603D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.82D-06 DE=-5.58D-10 OVMax= 2.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 9.98D-01 1.08D+00 4.72D-01 9.10D-01 6.96D-01 CP: 7.18D-01 6.91D-01 8.90D-01 9.93D-01 8.18D-01 CP: 8.42D-01 E= -2465.47948329965 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47948329965 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 5.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05 0.862D-04 0.303D-04-0.317D-03-0.836D-03-0.344D-02 Coeff-Com: -0.540D-02-0.895D-02 0.144D-01 0.774D-01 0.322D+00 0.605D+00 Coeff: -0.289D-05 0.862D-04 0.303D-04-0.317D-03-0.836D-03-0.344D-02 Coeff: -0.540D-02-0.895D-02 0.144D-01 0.774D-01 0.322D+00 0.605D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=8.93D-07 DE=-4.46D-11 OVMax= 9.77D-07 SCF Done: E(RB3LYP) = -2465.47948330 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0386 KE= 2.373735719550D+03 PE=-1.528977483400D+04 EE= 5.690074281322D+03 Leave Link 502 at Mon Dec 8 19:54:42 2025, MaxMem= 4026531840 cpu: 851.4 elap: 35.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:54:42 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= 19306 NPrTT= 120500 LenC2= 15515 LenP2D= 51715. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:54:43 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:54:43 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:54:52 2025, MaxMem= 4026531840 cpu: 229.3 elap: 9.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.30724614D+01-2.31928166D+00 1.44225555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000538560 -0.000945640 0.009119104 2 8 -0.000455033 0.001175067 -0.001524838 3 8 -0.004772797 0.000579446 0.001222318 4 8 0.000423933 0.001501091 -0.005312035 5 6 0.002408236 0.001097567 0.007944634 6 1 0.000729194 0.001994795 -0.000037788 7 1 0.000538529 -0.001476259 -0.002092390 8 6 -0.000370531 0.001428323 0.000902967 9 1 -0.001605229 0.000032966 -0.000879011 10 8 -0.000050998 0.001876303 -0.000553784 11 6 0.000235681 0.001695165 -0.000571231 12 1 -0.000472190 -0.000474733 0.000085076 13 7 0.002204407 -0.000670202 0.001830430 14 6 0.000333982 -0.001005052 0.000362423 15 1 0.000195355 -0.000705266 0.000004251 16 7 0.000011548 -0.001656512 -0.001258902 17 6 -0.001529802 0.000890703 0.002362685 18 6 0.000745224 0.001453141 -0.002150187 19 8 -0.001315754 -0.000015841 0.000872875 20 7 0.000157332 -0.000163990 0.000527019 21 1 -0.000133905 0.000078011 0.000037456 22 6 -0.000367334 -0.000485319 -0.000318237 23 7 0.000147505 -0.000162150 0.000874071 24 1 0.000175558 0.000369918 -0.000101765 25 1 -0.000491366 -0.000136736 -0.000495841 26 7 0.000924128 -0.000873773 0.000136178 27 6 0.000284727 0.000865909 0.000577786 28 6 0.003884520 0.001867163 0.002838213 29 1 -0.001014117 -0.000881763 -0.000444209 30 6 -0.000952453 -0.003836205 -0.005044055 31 1 0.000397871 0.000059553 0.000834957 32 1 0.000557485 0.000041354 -0.001589863 33 8 -0.005018708 0.000856201 0.000361406 34 78 0.000747542 0.000083492 -0.001046332 35 7 0.000909126 -0.002685754 -0.003564383 36 7 0.001106445 -0.001269343 -0.000426267 37 7 0.007022113 0.002980491 -0.001415167 38 1 0.000132003 0.000513685 -0.000608948 39 1 -0.003357242 -0.001594712 0.001607027 40 1 0.000434989 -0.000219873 -0.000298808 41 1 0.000174451 0.000087464 -0.000113287 42 1 -0.000782933 0.000674658 0.000182559 43 1 0.000376405 -0.000003734 -0.000064368 44 1 0.001142939 -0.000114790 -0.000683455 45 1 0.000655134 0.000500697 -0.000214738 46 1 -0.000400053 0.001886048 0.000992436 47 15 0.002473014 -0.005486173 0.003182073 48 8 -0.000376477 -0.000698505 -0.000942851 49 8 -0.002294706 0.000763559 -0.002445362 50 8 -0.000111986 0.001265013 -0.000083093 51 6 -0.000378848 -0.000275913 -0.000271265 52 1 -0.000036900 0.000009693 -0.000047149 53 1 -0.000001262 0.000104626 -0.000031297 54 1 0.000185927 -0.000010669 -0.000074236 55 8 -0.005145347 -0.000054040 -0.002626208 56 6 0.000920873 -0.000872887 0.001868150 57 1 0.000123994 0.000047755 -0.000307602 58 1 -0.000125609 0.000053408 0.000083138 59 1 0.000262852 -0.000057432 -0.001170281 ------------------------------------------------------------------- Cartesian Forces: Max 0.009119104 RMS 0.001825661 Leave Link 716 at Mon Dec 8 19:54:53 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 0.041242788 RMS 0.006500124 Search for a local minimum. Step number 68 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65001D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 DE= -1.96D-03 DEPred=-1.69D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 3.5905D+00 1.9781D+00 Trust test= 1.15D+00 RLast= 6.59D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 ITU= 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00115 0.00137 0.00247 0.00347 Eigenvalues --- 0.00484 0.00660 0.00681 0.00722 0.01017 Eigenvalues --- 0.01183 0.01341 0.01383 0.01589 0.01654 Eigenvalues --- 0.01818 0.01853 0.01948 0.02063 0.02151 Eigenvalues --- 0.02289 0.02346 0.02423 0.02668 0.02860 Eigenvalues --- 0.03083 0.03141 0.03208 0.03388 0.03501 Eigenvalues --- 0.03561 0.03679 0.03885 0.03975 0.04271 Eigenvalues --- 0.04542 0.04629 0.04994 0.05214 0.05464 Eigenvalues --- 0.05606 0.05743 0.06011 0.06379 0.06582 Eigenvalues --- 0.06895 0.07111 0.07199 0.07648 0.08235 Eigenvalues --- 0.08490 0.09765 0.09877 0.09987 0.10165 Eigenvalues --- 0.10489 0.10739 0.11658 0.11827 0.12690 Eigenvalues --- 0.12877 0.13341 0.13891 0.14610 0.14978 Eigenvalues --- 0.15099 0.15228 0.15409 0.15544 0.15682 Eigenvalues --- 0.15831 0.15897 0.15949 0.15970 0.15983 Eigenvalues --- 0.15990 0.16011 0.16022 0.16041 0.16138 Eigenvalues --- 0.16245 0.16594 0.16639 0.16761 0.16985 Eigenvalues --- 0.17247 0.17551 0.18139 0.19451 0.19659 Eigenvalues --- 0.20249 0.20908 0.21169 0.21574 0.22054 Eigenvalues --- 0.23623 0.23713 0.24205 0.24359 0.24690 Eigenvalues --- 0.24951 0.25085 0.25175 0.25356 0.25638 Eigenvalues --- 0.26228 0.26957 0.27909 0.28638 0.29219 Eigenvalues --- 0.30438 0.31185 0.32988 0.33222 0.33276 Eigenvalues --- 0.33575 0.33801 0.34071 0.34198 0.34213 Eigenvalues --- 0.34324 0.34362 0.34407 0.34434 0.34506 Eigenvalues --- 0.34652 0.34714 0.34826 0.34972 0.35074 Eigenvalues --- 0.36155 0.36240 0.36956 0.37682 0.39203 Eigenvalues --- 0.40085 0.40828 0.41448 0.42711 0.42749 Eigenvalues --- 0.43191 0.43409 0.43509 0.43560 0.43679 Eigenvalues --- 0.43825 0.43965 0.44263 0.44316 0.44618 Eigenvalues --- 0.45950 0.47438 0.48811 0.49800 0.50946 Eigenvalues --- 0.51528 0.53616 0.54666 0.58019 0.60914 Eigenvalues --- 0.62686 0.65299 0.66416 0.66910 0.68651 Eigenvalues --- 0.74183 0.88041 0.94992 1.84521 3.31962 Eigenvalues --- 28.72236 RFO step: Lambda=-4.24993718D-03 EMin= 1.56295488D-04 Quartic linear search produced a step of 0.81732. Iteration 1 RMS(Cart)= 0.22939280 RMS(Int)= 0.01234431 Iteration 2 RMS(Cart)= 0.03173512 RMS(Int)= 0.00085145 Iteration 3 RMS(Cart)= 0.00044309 RMS(Int)= 0.00082690 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00082690 ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 2.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80048 0.00047 0.00056 0.00108 0.00164 2.80211 R2 2.91223 0.00120 -0.00170 -0.00698 -0.00869 2.90354 R3 3.15808 -0.00172 0.00224 -0.00636 -0.00412 3.15396 R4 3.13232 0.00454 -0.00167 0.01273 0.01105 3.14337 R5 2.76132 0.00385 -0.00096 -0.00659 -0.00755 2.75377 R6 2.06377 -0.00063 0.00008 0.00029 0.00037 2.06414 R7 2.06797 -0.00025 -0.00199 -0.00408 -0.00607 2.06190 R8 2.88450 -0.00499 0.00353 -0.00072 0.00281 2.88731 R9 2.07232 -0.00029 -0.00018 -0.00136 -0.00154 2.07078 R10 2.77453 -0.00614 0.00097 0.00138 0.00369 2.77822 R11 2.94448 -0.00532 0.00381 -0.00141 0.00204 2.94651 R12 2.63874 -0.00725 0.00213 0.00243 0.00584 2.64458 R13 2.06707 -0.00009 -0.00051 -0.00092 -0.00143 2.06563 R14 2.84801 -0.00654 -0.00082 -0.00029 -0.00111 2.84690 R15 2.90772 -0.00202 -0.00586 -0.01116 -0.01744 2.89027 R16 2.55353 -0.00859 0.00045 0.00108 0.00154 2.55507 R17 2.59492 0.00090 -0.00103 -0.00124 -0.00227 2.59265 R18 2.05678 0.00043 -0.00007 0.00030 0.00023 2.05701 R19 2.51047 -0.01504 0.00179 0.00134 0.00314 2.51361 R20 2.62435 0.00730 0.00123 0.00307 0.00428 2.62863 R21 3.89676 -0.00043 0.00827 0.00462 0.01289 3.90965 R22 2.69071 -0.00001 0.00012 -0.00116 -0.00104 2.68967 R23 2.64750 0.00920 -0.00103 -0.00088 -0.00191 2.64559 R24 2.33844 0.00092 0.00075 0.00202 0.00277 2.34121 R25 2.67267 0.00032 -0.00058 -0.00124 -0.00182 2.67085 R26 1.91698 0.00013 -0.00001 0.00011 0.00010 1.91708 R27 2.61205 0.00065 -0.00069 -0.00157 -0.00227 2.60978 R28 2.56180 0.00012 -0.00115 0.00127 0.00012 2.56192 R29 2.48644 0.00077 0.00010 0.00041 0.00051 2.48695 R30 1.90735 0.00040 -0.00041 0.00037 -0.00003 1.90731 R31 1.90352 0.00044 -0.00032 0.00063 0.00032 1.90384 R32 2.54966 -0.00177 -0.00013 -0.00080 -0.00092 2.54874 R33 2.07471 0.00015 0.00090 0.00047 0.00137 2.07608 R34 2.92473 -0.00253 0.00389 -0.00226 -0.00002 2.92471 R35 2.64888 -0.00646 -0.00100 -0.00524 -0.00624 2.64265 R36 2.06469 0.00059 -0.00086 0.00034 -0.00052 2.06416 R37 2.06385 0.00054 0.00010 0.00076 0.00085 2.06470 R38 3.22528 0.00092 -0.00119 0.00393 0.00274 3.22801 R39 3.93950 0.00033 -0.00012 0.00152 0.00140 3.94091 R40 3.96493 -0.00046 -0.00179 -0.00378 -0.00557 3.95936 R41 3.95705 -0.00014 0.00104 0.00108 0.00213 3.95918 R42 1.92897 -0.00002 0.00019 0.00037 0.00056 1.92953 R43 1.92992 -0.00034 0.00031 -0.00001 0.00030 1.93022 R44 2.01921 -0.00160 -0.00043 -0.00922 -0.00965 2.00956 R45 1.92845 -0.00016 0.00011 -0.00038 -0.00028 1.92817 R46 1.95957 0.00103 -0.00049 -0.00005 -0.00054 1.95903 R47 1.93046 0.00007 0.00013 0.00032 0.00045 1.93091 R48 1.92746 -0.00008 0.00017 0.00025 0.00042 1.92789 R49 2.02055 -0.00394 0.00068 -0.00632 -0.00564 2.01490 R50 1.92997 -0.00011 -0.00000 -0.00009 -0.00009 1.92988 R51 2.83480 0.00072 0.00026 0.00159 0.00185 2.83666 R52 2.83994 -0.00191 -0.00124 -0.00270 -0.00395 2.83599 R53 3.10940 0.00044 -0.00066 0.00049 -0.00016 3.10924 R54 2.68479 -0.00009 -0.00005 0.00022 0.00018 2.68496 R55 2.07452 0.00000 0.00025 -0.00011 0.00014 2.07466 R56 2.07647 -0.00003 -0.00018 -0.00013 -0.00032 2.07616 R57 2.06660 0.00007 -0.00015 -0.00012 -0.00027 2.06633 R58 2.71087 -0.00099 0.00090 -0.00198 -0.00109 2.70978 R59 2.06746 0.00028 0.00036 0.00059 0.00095 2.06841 R60 2.06853 0.00006 -0.00002 0.00042 0.00039 2.06893 R61 2.07287 -0.00021 -0.00124 -0.00133 -0.00257 2.07030 A1 2.15014 0.00444 -0.00497 0.00020 -0.00484 2.14530 A2 1.96390 0.00077 -0.00045 -0.00245 -0.00297 1.96093 A3 1.95771 -0.00240 0.00250 -0.00859 -0.00614 1.95157 A4 1.81144 -0.00152 -0.00471 -0.00107 -0.00585 1.80559 A5 1.77858 -0.00302 0.00206 -0.00150 0.00056 1.77914 A6 1.75302 0.00095 0.00827 0.01757 0.02580 1.77882 A7 2.06577 0.03646 0.00877 0.02107 0.02984 2.09560 A8 1.89980 0.01448 -0.00207 0.00243 0.00033 1.90013 A9 1.88785 0.01224 -0.00142 0.01132 0.00989 1.89774 A10 1.96976 -0.04124 0.00162 -0.00156 0.00004 1.96979 A11 1.91554 -0.00466 -0.00320 -0.01498 -0.01816 1.89737 A12 1.94125 0.00745 0.00774 -0.00256 0.00517 1.94643 A13 1.84808 0.01210 -0.00305 0.00517 0.00211 1.85019 A14 1.84449 0.01205 -0.00084 -0.00064 -0.00208 1.84241 A15 1.93593 -0.00838 -0.00747 0.00536 -0.00010 1.93584 A16 2.06781 -0.01116 0.00893 -0.00559 0.00444 2.07225 A17 1.89680 0.00052 0.00501 -0.00213 0.00287 1.89967 A18 1.85709 0.00034 -0.00154 0.00581 0.00463 1.86172 A19 1.85533 0.00752 -0.00363 -0.00265 -0.00919 1.84614 A20 1.95805 -0.00791 -0.00072 -0.00311 -0.00815 1.94989 A21 1.93696 0.00356 0.00133 0.00121 0.00354 1.94050 A22 1.86351 -0.02213 0.00728 -0.00055 0.00767 1.87118 A23 1.89966 0.00727 -0.00877 -0.00562 -0.01743 1.88223 A24 1.83006 0.01374 0.00078 0.00290 0.00312 1.83318 A25 1.98925 -0.00377 0.00439 0.01090 0.01629 2.00555 A26 1.93995 -0.00010 -0.00432 -0.00933 -0.01293 1.92702 A27 2.09548 -0.03908 0.00581 0.00286 0.00852 2.10400 A28 2.31160 0.03748 -0.00790 -0.00469 -0.01273 2.29887 A29 1.87592 0.00163 0.00197 0.00197 0.00387 1.87979 A30 2.12532 -0.00290 -0.00017 0.00131 0.00108 2.12639 A31 1.95872 0.00723 -0.00077 -0.00155 -0.00231 1.95641 A32 2.19525 -0.00446 0.00053 -0.00060 -0.00013 2.19512 A33 1.84267 -0.00031 -0.00172 -0.00032 -0.00209 1.84059 A34 2.01885 -0.02396 -0.00079 -0.00109 -0.00193 2.01692 A35 2.39447 0.02475 -0.00014 0.00529 0.00513 2.39960 A36 2.29943 0.00559 -0.00034 -0.00007 -0.00045 2.29897 A37 1.89816 -0.00383 0.00229 0.00030 0.00256 1.90072 A38 2.08438 -0.00185 -0.00180 -0.00098 -0.00278 2.08160 A39 2.25987 0.00138 0.00070 0.00085 0.00153 2.26140 A40 1.93031 -0.00004 0.00113 0.00103 0.00216 1.93247 A41 2.09218 -0.00133 -0.00203 -0.00195 -0.00400 2.08818 A42 1.98800 -0.00052 -0.00091 -0.00034 -0.00126 1.98674 A43 2.19167 0.00121 0.00038 -0.00052 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1.91678 A99 1.94235 0.00016 -0.00129 -0.00077 -0.00206 1.94029 A100 1.89318 -0.00005 0.00022 0.00001 0.00023 1.89341 A101 1.91934 -0.00003 -0.00003 -0.00016 -0.00019 1.91915 A102 1.89763 -0.00015 0.00113 0.00067 0.00180 1.89943 A103 2.05383 -0.00165 0.00027 -0.00576 -0.00549 2.04834 A104 1.92916 -0.00010 -0.00135 -0.00152 -0.00287 1.92629 A105 1.87458 -0.00033 -0.00045 -0.00125 -0.00172 1.87286 A106 1.92424 0.00171 0.00134 0.00908 0.01042 1.93466 A107 1.90672 -0.00013 -0.00217 -0.00157 -0.00375 1.90297 A108 1.91620 -0.00080 0.00104 -0.00274 -0.00171 1.91449 A109 1.91239 -0.00034 0.00155 -0.00205 -0.00051 1.91188 A110 3.22372 0.00750 -0.00474 -0.00486 -0.00957 3.21414 A111 3.14045 -0.00150 -0.00831 -0.00490 -0.01318 3.12727 A112 2.86917 -0.00123 0.00258 0.01302 0.01561 2.88479 A113 3.09472 0.00283 -0.00092 0.00963 0.00874 3.10346 D1 0.28373 0.00180 -0.04445 -0.04512 -0.08958 0.19415 D2 2.64691 0.00702 -0.05546 -0.04764 -0.10304 2.54387 D3 -1.80121 0.00371 -0.05193 -0.04416 -0.09615 -1.89735 D4 -0.81960 0.00183 -0.03286 0.00904 -0.02383 -0.84342 D5 3.13121 0.00010 -0.02979 0.01577 -0.01399 3.11722 D6 1.26982 0.00222 -0.02760 0.01245 -0.01517 1.25465 D7 0.51396 0.00490 0.01565 0.04227 0.05792 0.57188 D8 -1.56648 -0.00475 0.02149 0.05236 0.07386 -1.49261 D9 2.67804 -0.00351 0.02522 0.03967 0.06487 2.74291 D10 -3.11262 0.00236 -0.00644 -0.00386 -0.01030 -3.12292 D11 -1.05996 0.00562 -0.00485 -0.00399 -0.00814 -1.06810 D12 1.09229 -0.00049 -0.00933 -0.00742 -0.01747 1.07482 D13 -0.97153 -0.00328 -0.00222 -0.00374 -0.00593 -0.97746 D14 1.08114 -0.00002 -0.00063 -0.00387 -0.00378 1.07736 D15 -3.04980 -0.00613 -0.00510 -0.00731 -0.01311 -3.06291 D16 1.10848 0.00246 -0.00369 -0.02003 -0.02370 1.08477 D17 -3.12204 0.00572 -0.00209 -0.02016 -0.02155 3.13959 D18 -0.96979 -0.00039 -0.00657 -0.02359 -0.03088 -1.00067 D19 2.40723 -0.01821 0.03178 0.00678 0.03897 2.44620 D20 -1.85547 -0.00804 0.02955 0.00775 0.03809 -1.81738 D21 0.13719 -0.00362 0.02832 0.01214 0.04017 0.17736 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-0.01256 0.01196 D58 2.96096 0.00301 -0.01598 0.00838 -0.00761 2.95335 D59 -3.02320 -0.00124 -0.00072 0.00330 0.00253 -3.02066 D60 -0.08676 0.00457 -0.01085 0.01841 0.00748 -0.07928 D61 3.05418 0.00017 0.00937 -0.01257 -0.00322 3.05096 D62 -0.03269 0.00230 0.00610 0.00426 0.01038 -0.02231 D63 0.18619 0.00306 0.02309 -0.03120 -0.00810 0.17809 D64 -2.90068 0.00519 0.01982 -0.01437 0.00549 -2.89519 D65 0.85398 -0.00118 -0.00777 -0.00609 -0.01374 0.84024 D66 -2.33228 0.00197 -0.00641 0.00430 -0.00217 -2.33445 D67 -2.58057 -0.00085 -0.02254 0.01406 -0.00839 -2.58896 D68 0.51636 0.00231 -0.02118 0.02445 0.00318 0.51954 D69 -1.98228 0.00012 -0.00649 -0.01372 -0.02028 -2.00256 D70 -0.03779 -0.00050 -0.00511 -0.01588 -0.02106 -0.05885 D71 1.95741 -0.00168 -0.00427 -0.00979 -0.01410 1.94331 D72 0.71590 -0.00222 -0.02379 0.01566 -0.00810 0.70779 D73 2.66039 -0.00285 -0.02240 0.01349 -0.00888 2.65151 D74 -1.62760 -0.00403 -0.02157 0.01959 -0.00192 -1.62952 D75 -0.07782 0.00197 -0.00578 0.00806 0.00228 -0.07554 D76 3.10835 0.00183 0.00005 0.00979 0.00986 3.11821 D77 3.00428 -0.00036 -0.00211 -0.01021 -0.01232 2.99195 D78 -0.09274 -0.00050 0.00372 -0.00848 -0.00474 -0.09749 D79 0.02896 -0.00098 -0.00425 -0.00046 -0.00472 0.02425 D80 -3.10929 -0.00126 0.00068 -0.00626 -0.00564 -3.11493 D81 -3.06576 0.00055 -0.00709 0.01393 0.00685 -3.05891 D82 0.07917 0.00028 -0.00216 0.00813 0.00594 0.08511 D83 -3.11604 0.00034 -0.00437 0.00030 -0.00406 -3.12011 D84 0.05683 0.00063 -0.00405 0.00588 0.00183 0.05866 D85 0.06522 0.00014 0.00076 0.00176 0.00252 0.06774 D86 -3.04509 0.00043 0.00108 0.00734 0.00841 -3.03668 D87 -3.12199 -0.00014 -0.00123 0.00166 0.00043 -3.12156 D88 0.00886 -0.00009 0.00262 -0.00152 0.00109 0.00995 D89 0.05280 0.00016 -0.00087 0.00760 0.00673 0.05953 D90 -3.09954 0.00021 0.00298 0.00442 0.00739 -3.09215 D91 -3.03243 -0.00009 -0.00499 0.00243 -0.00258 -3.03501 D92 -0.18020 -0.00041 0.02711 -0.02463 0.00250 -0.17770 D93 0.11949 -0.00014 -0.00868 0.00550 -0.00321 0.11628 D94 2.97172 -0.00046 0.02342 -0.02157 0.00188 2.97359 D95 -0.03521 -0.00025 -0.00036 -0.00029 -0.00066 -0.03587 D96 3.09543 -0.00020 0.00357 -0.00354 0.00002 3.09545 D97 3.13686 -0.00017 0.00608 -0.01012 -0.00406 3.13279 D98 -0.00874 0.00014 0.00017 -0.00316 -0.00297 -0.01170 D99 0.31765 -0.00275 0.10241 0.05964 0.16136 0.47902 D100 2.46128 -0.00472 0.10830 0.05635 0.16348 2.62476 D101 -1.73443 -0.00351 0.10445 0.05289 0.15749 -1.57694 D102 -1.77284 0.00216 0.10337 0.06756 0.17132 -1.60152 D103 0.37079 0.00019 0.10926 0.06427 0.17344 0.54423 D104 2.45826 0.00140 0.10541 0.06080 0.16745 2.62571 D105 2.41082 0.00025 0.10356 0.06955 0.17259 2.58341 D106 -1.72874 -0.00172 0.10945 0.06625 0.17471 -1.55403 D107 0.35873 -0.00051 0.10560 0.06279 0.16872 0.52745 D108 -1.29025 0.00136 -0.05934 -0.09453 -0.15586 -1.44611 D109 0.86156 -0.00046 -0.05147 -0.09558 -0.14701 0.71455 D110 2.99855 -0.00122 -0.04689 -0.09872 -0.14366 2.85489 D111 1.70066 -0.00170 -0.03841 -0.06075 -0.09916 1.60151 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0.00739 0.00595 0.01336 -2.85577 D130 -0.80034 -0.00059 0.00571 0.01024 0.01599 -0.78435 D131 1.28154 -0.00065 0.00626 0.00855 0.01487 1.29641 D132 0.54488 0.00090 0.00481 -0.00707 -0.00225 0.54262 D133 2.61367 0.00063 0.00313 -0.00278 0.00038 2.61404 D134 -1.58763 0.00057 0.00368 -0.00447 -0.00074 -1.58837 D135 -2.94261 0.00294 -0.00064 -0.00339 -0.00400 -2.94661 D136 -0.92454 0.00303 0.00039 -0.00957 -0.00916 -0.93370 D137 1.11750 0.00405 -0.00057 -0.00476 -0.00532 1.11218 D138 0.24585 0.00011 0.00028 -0.01303 -0.01273 0.23312 D139 2.26392 0.00020 0.00131 -0.01921 -0.01789 2.24602 D140 -1.97722 0.00121 0.00035 -0.01440 -0.01406 -1.99128 D141 -1.89262 -0.00082 0.03378 0.00865 0.04242 -1.85020 D142 0.03634 -0.00109 0.03270 0.00981 0.04251 0.07885 D143 2.47920 0.00219 0.03237 0.01175 0.04413 2.52333 D144 2.40208 -0.00013 -0.03499 -0.00891 -0.04390 2.35818 D145 -1.81432 -0.00016 -0.03470 -0.00876 -0.04346 -1.85778 D146 0.28867 -0.00018 -0.03542 -0.00793 -0.04335 0.24532 D147 0.78009 0.00052 0.00520 0.01755 0.02275 0.80284 D148 2.85875 0.00010 0.00154 0.01404 0.01558 2.87433 D149 -1.34171 0.00046 0.00390 0.01595 0.01986 -1.32186 Item Value Threshold Converged? Maximum Force 0.041243 0.000450 NO RMS Force 0.006500 0.000300 NO Maximum Displacement 1.158961 0.001800 NO RMS Displacement 0.247941 0.001200 NO Predicted change in Energy=-3.473291D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:54:53 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.128548 14.391157 -0.888782 2 8 0 21.163365 14.128592 -1.917834 3 8 0 20.105509 13.679499 0.472764 4 8 0 20.031809 16.007391 -0.483816 5 6 0 20.728227 17.004253 -1.286807 6 1 0 20.743533 16.671906 -2.327202 7 1 0 21.756198 17.085602 -0.930179 8 6 0 20.124184 18.401332 -1.153494 9 1 0 20.719231 19.043054 -1.812975 10 8 0 18.727272 18.415047 -1.611590 11 6 0 17.920380 19.209672 -0.789419 12 1 0 17.266187 19.854283 -1.382163 13 7 0 16.990453 18.284237 -0.048888 14 6 0 17.444027 17.116199 0.459143 15 1 0 18.447908 16.750694 0.250556 16 7 0 16.492571 16.449146 1.106485 17 6 0 15.348727 17.232730 0.994522 18 6 0 14.001888 17.005367 1.394710 19 8 0 13.486725 15.995248 1.893888 20 7 0 13.193740 18.123854 1.089009 21 1 0 12.225421 18.019817 1.373073 22 6 0 13.613232 19.261089 0.427208 23 7 0 12.701721 20.247297 0.241486 24 1 0 12.985654 21.033701 -0.323891 25 1 0 11.719166 20.124011 0.426903 26 7 0 14.843065 19.425305 -0.011539 27 6 0 15.664537 18.397503 0.284924 28 6 0 20.117388 19.084346 0.248161 29 1 0 20.082625 18.335970 1.051704 30 6 0 18.833134 19.946266 0.192201 31 1 0 18.366802 20.093289 1.168960 32 1 0 19.102664 20.930507 -0.198161 33 8 0 21.220892 19.914725 0.468048 34 78 0 16.962750 14.502476 1.625853 35 7 0 18.800364 15.100113 2.410109 36 7 0 15.098647 13.865186 0.912505 37 7 0 17.767742 12.569768 1.703961 38 1 0 17.235625 11.847400 1.218336 39 1 0 18.668683 12.741815 1.160294 40 1 0 17.992396 12.208049 2.632207 41 1 0 14.836880 12.934672 1.239196 42 1 0 14.390849 14.534548 1.267005 43 1 0 15.067509 13.859224 -0.108797 44 1 0 18.957198 16.108788 2.433516 45 1 0 18.945305 14.756060 3.360864 46 1 0 19.506447 14.656102 1.750451 47 15 0 22.658263 19.153819 0.990444 48 8 0 23.443607 18.826961 -0.246360 49 8 0 22.237918 18.133042 2.007081 50 8 0 23.290397 20.463127 1.760673 51 6 0 24.373850 21.177052 1.181730 52 1 0 24.165859 22.252058 1.261765 53 1 0 25.299697 20.959508 1.731752 54 1 0 24.513245 20.900915 0.132940 55 8 0 18.596471 14.088157 -1.461347 56 6 0 18.246708 14.645918 -2.735238 57 1 0 19.048815 14.473522 -3.459780 58 1 0 17.340906 14.134680 -3.077008 59 1 0 18.050981 15.720464 -2.649900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1183677 0.0693734 0.0527751 Leave Link 202 at Mon Dec 8 19:54:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4778.8575579799 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:54:53 2025, MaxMem= 4026531840 cpu: 0.5 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= 19306 NPrTT= 120500 LenC2= 15619 LenP2D= 52018. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.13D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:54:53 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:54:53 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.121369 -0.042951 -0.393163 Rot= 0.999987 -0.004153 0.002632 -0.001307 Ang= -0.58 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.32281912245 Leave Link 401 at Mon Dec 8 19:54:55 2025, MaxMem= 4026531840 cpu: 37.2 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= 4025842566 LenY= 4025506746 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.27952531475 DIIS: error= 1.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.27952531475 IErMin= 1 ErrMin= 1.26D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.64D-03 MaxDP=1.71D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.62D-03 CP: 9.83D-01 E= -2463.96773363660 Delta-E= 1.311791678150 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.98D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2465.27952531475 IErMin= 1 ErrMin= 1.26D-02 ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D+00 BMatP= 1.23D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D+00 0.454D-01 Coeff: 0.955D+00 0.454D-01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=5.68D-02 DE= 1.31D+00 OVMax= 2.00D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-03 CP: 9.98D-01 1.23D-01 E= -2465.46407153014 Delta-E= -1.496337893546 Rises=F Damp=F DIIS: error= 8.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.46407153014 IErMin= 3 ErrMin= 8.55D-03 ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-02 BMatP= 1.23D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01 0.910D-01 0.894D+00 Coeff: 0.146D-01 0.910D-01 0.894D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=4.90D-02 DE=-1.50D+00 OVMax= 3.34D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.92D-04 CP: 9.96D-01 1.93D-01 9.42D-01 E= -2465.47689264936 Delta-E= -0.012821119216 Rises=F Damp=F DIIS: error= 6.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47689264936 IErMin= 4 ErrMin= 6.61D-03 ErrMax= 6.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.99D-03 BMatP= 2.55D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-01 0.497D-01 0.537D+00 0.447D+00 Coeff: -0.330D-01 0.497D-01 0.537D+00 0.447D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.97D-02 DE=-1.28D-02 OVMax= 1.82D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 9.96D-01 1.97D-01 9.68D-01 5.15D-01 E= -2465.48436841280 Delta-E= -0.007475763436 Rises=F Damp=F DIIS: error= 8.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.48436841280 IErMin= 5 ErrMin= 8.74D-04 ErrMax= 8.74D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.01D-04 BMatP= 9.99D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.125D-01 0.179D+00 0.232D+00 0.590D+00 Coeff: -0.137D-01 0.125D-01 0.179D+00 0.232D+00 0.590D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=3.95D-03 DE=-7.48D-03 OVMax= 4.77D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-05 CP: 9.96D-01 1.96D-01 9.72D-01 5.52D-01 6.54D-01 E= -2465.48478092978 Delta-E= -0.000412516986 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.48478092978 IErMin= 6 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-05 BMatP= 6.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.135D-02 0.416D-01 0.842D-01 0.349D+00 0.527D+00 Coeff: -0.352D-02 0.135D-02 0.416D-01 0.842D-01 0.349D+00 0.527D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.02D-03 DE=-4.13D-04 OVMax= 2.30D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 9.96D-01 1.95D-01 9.73D-01 5.56D-01 7.24D-01 CP: 6.35D-01 E= -2465.48485345658 Delta-E= -0.000072526800 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.48485345658 IErMin= 7 ErrMin= 8.13D-05 ErrMax= 8.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.49D-06 BMatP= 9.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02-0.171D-03 0.951D-02 0.304D-01 0.155D+00 0.309D+00 Coeff-Com: 0.497D+00 Coeff: -0.103D-02-0.171D-03 0.951D-02 0.304D-01 0.155D+00 0.309D+00 Coeff: 0.497D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=4.90D-04 DE=-7.25D-05 OVMax= 1.13D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 9.96D-01 1.95D-01 9.73D-01 5.60D-01 7.27D-01 CP: 6.76D-01 5.76D-01 E= -2465.48486098552 Delta-E= -0.000007528943 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.48486098552 IErMin= 8 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-06 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03-0.293D-03 0.984D-03 0.961D-02 0.585D-01 0.134D+00 Coeff-Com: 0.307D+00 0.490D+00 Coeff: -0.265D-03-0.293D-03 0.984D-03 0.961D-02 0.585D-01 0.134D+00 Coeff: 0.307D+00 0.490D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.81D-04 DE=-7.53D-06 OVMax= 3.92D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 9.96D-01 1.95D-01 9.73D-01 5.61D-01 7.30D-01 CP: 6.72D-01 6.43D-01 6.75D-01 E= -2465.48486193292 Delta-E= -0.000000947395 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.48486193292 IErMin= 9 ErrMin= 9.45D-06 ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-05-0.160D-03-0.969D-03 0.112D-02 0.119D-01 0.336D-01 Coeff-Com: 0.112D+00 0.298D+00 0.545D+00 Coeff: -0.754D-05-0.160D-03-0.969D-03 0.112D-02 0.119D-01 0.336D-01 Coeff: 0.112D+00 0.298D+00 0.545D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=5.72D-05 DE=-9.47D-07 OVMax= 1.37D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 9.96D-01 1.95D-01 9.73D-01 5.61D-01 7.30D-01 CP: 6.79D-01 6.56D-01 7.65D-01 7.20D-01 E= -2465.48486206077 Delta-E= -0.000000127851 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.48486206077 IErMin=10 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.445D-04-0.619D-03-0.535D-03-0.543D-03 0.150D-02 Coeff-Com: 0.219D-01 0.926D-01 0.284D+00 0.601D+00 Coeff: 0.227D-04-0.445D-04-0.619D-03-0.535D-03-0.543D-03 0.150D-02 Coeff: 0.219D-01 0.926D-01 0.284D+00 0.601D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=4.23D-05 DE=-1.28D-07 OVMax= 3.21D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 9.96D-01 1.95D-01 9.73D-01 5.61D-01 7.30D-01 CP: 6.80D-01 6.62D-01 7.69D-01 7.99D-01 8.85D-01 E= -2465.48486207314 Delta-E= -0.000000012364 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.48486207314 IErMin=11 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04 0.208D-05-0.189D-03-0.518D-03-0.240D-02-0.509D-02 Coeff-Com: -0.711D-02-0.564D-03 0.695D-01 0.354D+00 0.592D+00 Coeff: 0.174D-04 0.208D-05-0.189D-03-0.518D-03-0.240D-02-0.509D-02 Coeff: -0.711D-02-0.564D-03 0.695D-01 0.354D+00 0.592D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.03D-05 DE=-1.24D-08 OVMax= 1.73D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.34D-08 CP: 9.96D-01 1.95D-01 9.73D-01 5.61D-01 7.30D-01 CP: 6.81D-01 6.64D-01 7.84D-01 8.27D-01 9.92D-01 CP: 8.40D-01 E= -2465.48486207573 Delta-E= -0.000000002597 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.48486207573 IErMin=12 ErrMin= 7.77D-07 ErrMax= 7.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-05 0.733D-05-0.140D-04-0.216D-03-0.128D-02-0.312D-02 Coeff-Com: -0.709D-02-0.130D-01 0.377D-03 0.116D+00 0.325D+00 0.583D+00 Coeff: 0.646D-05 0.733D-05-0.140D-04-0.216D-03-0.128D-02-0.312D-02 Coeff: -0.709D-02-0.130D-01 0.377D-03 0.116D+00 0.325D+00 0.583D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=7.76D-06 DE=-2.60D-09 OVMax= 7.08D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.52D-08 CP: 9.96D-01 1.95D-01 9.73D-01 5.61D-01 7.30D-01 CP: 6.81D-01 6.65D-01 7.85D-01 8.37D-01 1.02D+00 CP: 9.46D-01 8.37D-01 E= -2465.48486207600 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.48486207600 IErMin=13 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.68D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-06 0.335D-05 0.241D-04-0.250D-04-0.250D-03-0.712D-03 Coeff-Com: -0.243D-02-0.685D-02-0.139D-01-0.549D-02 0.581D-01 0.323D+00 Coeff-Com: 0.648D+00 Coeff: 0.351D-06 0.335D-05 0.241D-04-0.250D-04-0.250D-03-0.712D-03 Coeff: -0.243D-02-0.685D-02-0.139D-01-0.549D-02 0.581D-01 0.323D+00 Coeff: 0.648D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=3.69D-06 DE=-2.72D-10 OVMax= 3.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 9.96D-01 1.95D-01 9.73D-01 5.61D-01 7.30D-01 CP: 6.81D-01 6.65D-01 7.87D-01 8.42D-01 1.04D+00 CP: 9.72D-01 9.52D-01 8.25D-01 E= -2465.48486207600 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2465.48486207600 IErMin=14 ErrMin= 7.14D-08 ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.79D-12 BMatP= 5.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-06 0.107D-05 0.165D-04 0.134D-04 0.146D-04-0.221D-04 Coeff-Com: -0.500D-03-0.213D-02-0.775D-02-0.162D-01-0.721D-02 0.113D+00 Coeff-Com: 0.367D+00 0.554D+00 Coeff: -0.689D-06 0.107D-05 0.165D-04 0.134D-04 0.146D-04-0.221D-04 Coeff: -0.500D-03-0.213D-02-0.775D-02-0.162D-01-0.721D-02 0.113D+00 Coeff: 0.367D+00 0.554D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=7.88D-09 MaxDP=9.16D-07 DE= 5.46D-12 OVMax= 8.88D-07 SCF Done: E(RB3LYP) = -2465.48486208 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0387 KE= 2.373697701887D+03 PE=-1.532675197903D+04 EE= 5.708711857090D+03 Leave Link 502 at Mon Dec 8 19:55:37 2025, MaxMem= 4026531840 cpu: 1005.3 elap: 41.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:55:37 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= 19306 NPrTT= 120500 LenC2= 15619 LenP2D= 52018. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:55:37 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:55:38 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:55:47 2025, MaxMem= 4026531840 cpu: 230.2 elap: 9.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.24744938D+01-1.83073433D+00 1.03188322D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002590839 -0.004289992 0.008886973 2 8 -0.000961088 0.002668000 -0.002587700 3 8 -0.009442225 -0.001401322 0.005581013 4 8 -0.002771532 0.003839377 -0.005168906 5 6 0.000795410 -0.001365000 0.005379071 6 1 -0.000891797 0.002017826 -0.000690830 7 1 0.003323472 0.000105067 -0.001005995 8 6 0.000230108 -0.001810180 0.002912811 9 1 -0.001574351 0.000969400 -0.001286639 10 8 -0.000773316 0.001826224 -0.001214025 11 6 0.003300238 -0.000561493 -0.000172383 12 1 0.000002480 -0.000302889 -0.000307507 13 7 0.002875349 0.000412885 0.000897837 14 6 -0.001853005 -0.001866049 -0.000641976 15 1 -0.000431044 -0.001435395 0.000491664 16 7 0.001943072 -0.000501249 -0.001432071 17 6 -0.001375162 -0.001311960 0.002661789 18 6 -0.000806301 -0.001226931 -0.001789177 19 8 0.000168950 0.001000571 0.000377494 20 7 -0.000101774 0.000166963 0.000667401 21 1 -0.000074863 0.000146376 0.000083224 22 6 -0.000099210 -0.000193241 -0.000471362 23 7 0.000033619 0.000153553 0.000694212 24 1 0.000274880 0.000271997 -0.000111047 25 1 -0.000294276 -0.000314263 -0.000350574 26 7 0.000492898 -0.000202622 -0.000076230 27 6 0.000627538 -0.000291323 0.001445914 28 6 0.001783731 0.001084611 0.000063032 29 1 -0.001774110 -0.001073529 -0.001167778 30 6 0.002093357 -0.001057862 0.000348452 31 1 -0.000161967 0.000420939 0.000802221 32 1 0.000579049 0.000227621 -0.002348005 33 8 -0.006179116 0.002202516 -0.002309413 34 78 0.000605124 0.001308404 -0.000056829 35 7 -0.000750096 -0.003500381 -0.004620295 36 7 0.000495616 -0.000620591 -0.000987759 37 7 0.007797484 0.004256657 -0.004053507 38 1 0.000295599 0.000698440 -0.000805222 39 1 -0.002316579 -0.002665568 0.002079339 40 1 0.000829369 0.000314660 -0.000245116 41 1 -0.000107358 0.000048057 -0.000305366 42 1 -0.001014140 0.000625137 0.000683531 43 1 0.000204309 -0.000358418 0.000080535 44 1 0.001654984 0.000185596 -0.000710618 45 1 0.000702818 0.000727969 -0.000455239 46 1 0.003148652 0.002752269 0.000092929 47 15 0.001626622 -0.003276791 0.002858181 48 8 -0.000000227 -0.001006433 -0.000918956 49 8 -0.002266832 -0.000437321 0.000321003 50 8 -0.000895038 -0.000562936 -0.000189574 51 6 -0.000250814 0.000164381 -0.000687720 52 1 -0.000033133 -0.000083989 -0.000055230 53 1 -0.000111765 -0.000026193 -0.000038246 54 1 0.000487829 0.000080541 -0.000013024 55 8 -0.003577112 0.004502384 -0.001026633 56 6 0.001835051 -0.003581788 0.001136103 57 1 0.000093588 0.000488985 -0.000231439 58 1 -0.000284269 0.000353623 0.000171181 59 1 0.000280465 0.001304679 -0.000183520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009442225 RMS 0.002060638 Leave Link 716 at Mon Dec 8 19:55:47 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 0.067319131 RMS 0.010619167 Search for a local minimum. Step number 69 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10619D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 DE= -5.38D-03 DEPred=-3.47D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 3.5905D+00 2.7053D+00 Trust test= 1.55D+00 RLast= 9.02D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 ITU= -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.10990 0.00012 0.00092 0.00116 0.00186 Eigenvalues --- 0.00262 0.00369 0.00601 0.00678 0.00719 Eigenvalues --- 0.01029 0.01188 0.01338 0.01540 0.01571 Eigenvalues --- 0.01655 0.01829 0.01883 0.01955 0.02059 Eigenvalues --- 0.02184 0.02311 0.02384 0.02424 0.02689 Eigenvalues --- 0.02819 0.02959 0.03098 0.03210 0.03377 Eigenvalues --- 0.03457 0.03607 0.03712 0.03856 0.03969 Eigenvalues --- 0.04145 0.04576 0.04672 0.04926 0.05196 Eigenvalues --- 0.05502 0.05629 0.05806 0.06021 0.06494 Eigenvalues --- 0.06536 0.06850 0.07061 0.07299 0.08156 Eigenvalues --- 0.08269 0.08478 0.09641 0.09891 0.09932 Eigenvalues --- 0.10167 0.10464 0.10694 0.11801 0.11841 Eigenvalues --- 0.12641 0.12881 0.13324 0.13784 0.14547 Eigenvalues --- 0.15017 0.15164 0.15182 0.15395 0.15560 Eigenvalues --- 0.15773 0.15803 0.15909 0.15936 0.15975 Eigenvalues --- 0.15989 0.15992 0.16022 0.16023 0.16113 Eigenvalues --- 0.16153 0.16238 0.16602 0.16666 0.16848 Eigenvalues --- 0.17054 0.17256 0.17686 0.18172 0.19302 Eigenvalues --- 0.19885 0.20375 0.20898 0.21462 0.21622 Eigenvalues --- 0.22767 0.23613 0.23700 0.24265 0.24345 Eigenvalues --- 0.24914 0.24993 0.25153 0.25201 0.25278 Eigenvalues --- 0.25604 0.26000 0.27014 0.27942 0.28538 Eigenvalues --- 0.29406 0.30443 0.31626 0.32379 0.32968 Eigenvalues --- 0.33262 0.33548 0.34022 0.34183 0.34200 Eigenvalues --- 0.34304 0.34361 0.34394 0.34434 0.34472 Eigenvalues --- 0.34602 0.34668 0.34762 0.34776 0.35062 Eigenvalues --- 0.35706 0.36165 0.36690 0.37058 0.38639 Eigenvalues --- 0.39986 0.40542 0.41321 0.42524 0.42653 Eigenvalues --- 0.42824 0.43356 0.43408 0.43541 0.43579 Eigenvalues --- 0.43753 0.43860 0.43976 0.44258 0.44307 Eigenvalues --- 0.45577 0.47245 0.48402 0.49142 0.49797 Eigenvalues --- 0.50936 0.53264 0.54617 0.56380 0.60674 Eigenvalues --- 0.61353 0.63079 0.65322 0.66842 0.67555 Eigenvalues --- 0.69017 0.75697 0.92971 1.68599 3.25594 Eigenvalues --- 15.88143 Eigenvalue 1 is -1.11D+00 should be greater than 0.000000 Eigenvector: A6 A56 D110 A61 A15 1 0.35697 -0.24588 0.22399 0.22137 -0.19852 A28 A22 A16 A23 D19 1 -0.16665 0.16575 0.15069 -0.14037 0.14004 RFO step: Lambda=-1.11303382D+00 EMin=-1.10989608D+00 I= 1 Eig= -1.11D+00 Dot1= -3.54D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.54D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.31D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.30331421 RMS(Int)= 0.00810737 Iteration 2 RMS(Cart)= 0.03030189 RMS(Int)= 0.00088535 Iteration 3 RMS(Cart)= 0.00030175 RMS(Int)= 0.00088135 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00088135 ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 2.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80211 0.00065 0.00000 -0.00080 -0.00080 2.80131 R2 2.90354 0.00574 0.00000 0.03540 0.03540 2.93894 R3 3.15396 -0.00344 0.00000 -0.04215 -0.04215 3.11181 R4 3.14337 0.00101 0.00000 -0.06181 -0.06181 3.08156 R5 2.75377 0.00681 0.00000 -0.02023 -0.02023 2.73354 R6 2.06414 0.00003 0.00000 0.01168 0.01168 2.07582 R7 2.06190 0.00281 0.00000 0.07094 0.07094 2.13284 R8 2.88731 -0.00870 0.00000 -0.04414 -0.04414 2.84317 R9 2.07078 0.00049 0.00000 0.01824 0.01824 2.08903 R10 2.77822 -0.00981 0.00000 0.00634 0.00558 2.78380 R11 2.94651 -0.00856 0.00000 -0.05955 -0.05874 2.88777 R12 2.64458 -0.01003 0.00000 0.03582 0.03449 2.67907 R13 2.06563 -0.00001 0.00000 0.00233 0.00233 2.06796 R14 2.84690 -0.01048 0.00000 0.02655 0.02655 2.87345 R15 2.89027 0.00072 0.00000 0.05285 0.05254 2.94282 R16 2.55507 -0.01527 0.00000 -0.01036 -0.01009 2.54498 R17 2.59265 0.00284 0.00000 0.02109 0.02115 2.61380 R18 2.05701 -0.00001 0.00000 -0.01561 -0.01561 2.04139 R19 2.51361 -0.02764 0.00000 -0.06459 -0.06448 2.44912 R20 2.62863 0.00829 0.00000 -0.03304 -0.03320 2.59543 R21 3.90965 -0.00303 0.00000 -0.04952 -0.04948 3.86017 R22 2.68967 -0.00066 0.00000 -0.00231 -0.00234 2.68734 R23 2.64559 0.01572 0.00000 0.03027 0.02999 2.67558 R24 2.34121 -0.00073 0.00000 -0.02475 -0.02475 2.31646 R25 2.67085 0.00170 0.00000 0.01635 0.01635 2.68720 R26 1.91708 0.00008 0.00000 -0.00051 -0.00051 1.91657 R27 2.60978 0.00246 0.00000 0.01443 0.01445 2.62423 R28 2.56192 0.00004 0.00000 -0.00168 -0.00168 2.56024 R29 2.48695 0.00128 0.00000 0.00185 0.00187 2.48883 R30 1.90731 0.00035 0.00000 -0.00005 -0.00005 1.90727 R31 1.90384 0.00026 0.00000 -0.00212 -0.00212 1.90172 R32 2.54874 -0.00185 0.00000 0.00697 0.00697 2.55570 R33 2.07608 -0.00007 0.00000 -0.00566 -0.00566 2.07042 R34 2.92471 -0.00539 0.00000 -0.05403 -0.05253 2.87218 R35 2.64265 -0.00793 0.00000 -0.01904 -0.01904 2.62361 R36 2.06416 0.00084 0.00000 0.00374 0.00374 2.06790 R37 2.06470 0.00119 0.00000 0.01115 0.01115 2.07585 R38 3.22801 0.00148 0.00000 0.01324 0.01324 3.24125 R39 3.94091 0.00209 0.00000 0.03037 0.03037 3.97128 R40 3.95936 0.00065 0.00000 0.02549 0.02549 3.98485 R41 3.95918 -0.00020 0.00000 -0.00912 -0.00915 3.95003 R42 1.92953 0.00042 0.00000 0.01189 0.01189 1.94142 R43 1.93022 -0.00057 0.00000 -0.00671 -0.00671 1.92351 R44 2.00956 0.00088 0.00000 0.03884 0.03884 2.04840 R45 1.92817 -0.00011 0.00000 0.00095 0.00095 1.92912 R46 1.95903 0.00133 0.00000 0.00670 0.00670 1.96573 R47 1.93091 -0.00008 0.00000 -0.00428 -0.00428 1.92663 R48 1.92789 -0.00026 0.00000 -0.00199 -0.00199 1.92590 R49 2.01490 -0.00345 0.00000 0.01279 0.01279 2.02769 R50 1.92988 -0.00015 0.00000 -0.00195 -0.00195 1.92793 R51 2.83666 0.00098 0.00000 0.00494 0.00494 2.84160 R52 2.83599 0.00115 0.00000 0.06061 0.06061 2.89660 R53 3.10924 -0.00111 0.00000 -0.02798 -0.02798 3.08126 R54 2.68496 0.00046 0.00000 0.01264 0.01264 2.69760 R55 2.07466 -0.00008 0.00000 -0.00192 -0.00192 2.07274 R56 2.07616 -0.00011 0.00000 -0.00149 -0.00149 2.07467 R57 2.06633 0.00005 0.00000 -0.00064 -0.00064 2.06569 R58 2.70978 -0.00182 0.00000 -0.01327 -0.01327 2.69652 R59 2.06841 0.00014 0.00000 -0.00081 -0.00081 2.06760 R60 2.06893 0.00002 0.00000 0.00030 0.00030 2.06923 R61 2.07030 0.00122 0.00000 0.02633 0.02633 2.09663 A1 2.14530 0.00849 0.00000 0.03453 0.03144 2.17674 A2 1.96093 0.00236 0.00000 0.01185 0.00949 1.97043 A3 1.95157 -0.00061 0.00000 0.04394 0.04003 1.99160 A4 1.80559 0.00077 0.00000 0.05104 0.04965 1.85525 A5 1.77914 -0.00440 0.00000 0.02378 0.02375 1.80289 A6 1.77882 -0.01045 0.00000 -0.21418 -0.21552 1.56330 A7 2.09560 0.05299 0.00000 -0.05693 -0.05693 2.03867 A8 1.90013 0.02318 0.00000 0.01995 0.02000 1.92013 A9 1.89774 0.02065 0.00000 0.01015 0.00863 1.90637 A10 1.96979 -0.06681 0.00000 -0.02908 -0.02947 1.94032 A11 1.89737 -0.00600 0.00000 0.02688 0.02697 1.92434 A12 1.94643 0.01384 0.00000 0.01928 0.01959 1.96602 A13 1.85019 0.01667 0.00000 -0.04671 -0.04709 1.80310 A14 1.84241 0.01956 0.00000 0.00253 0.00119 1.84360 A15 1.93584 -0.01093 0.00000 0.11911 0.11659 2.05243 A16 2.07225 -0.01896 0.00000 -0.09042 -0.08745 1.98480 A17 1.89967 0.00075 0.00000 -0.01617 -0.01704 1.88262 A18 1.86172 0.00089 0.00000 0.03445 0.03327 1.89500 A19 1.84614 0.00998 0.00000 -0.04833 -0.04594 1.80020 A20 1.94989 -0.01326 0.00000 -0.03867 -0.04282 1.90707 A21 1.94050 0.00533 0.00000 -0.01630 -0.01622 1.92429 A22 1.87118 -0.04018 0.00000 -0.09945 -0.10035 1.77083 A23 1.88223 0.01455 0.00000 0.08422 0.08401 1.96624 A24 1.83318 0.02265 0.00000 0.01931 0.01824 1.85142 A25 2.00555 -0.00784 0.00000 -0.02962 -0.02939 1.97615 A26 1.92702 0.00229 0.00000 0.03264 0.03417 1.96119 A27 2.10400 -0.06732 0.00000 -0.06227 -0.06231 2.04169 A28 2.29887 0.06612 0.00000 0.09999 0.09972 2.39859 A29 1.87979 0.00129 0.00000 -0.03834 -0.03821 1.84158 A30 2.12639 -0.00459 0.00000 0.01189 0.01168 2.13808 A31 1.95641 0.01299 0.00000 0.03948 0.03934 1.99575 A32 2.19512 -0.00856 0.00000 -0.04731 -0.04776 2.14736 A33 1.84059 0.00034 0.00000 0.01119 0.01125 1.85184 A34 2.01692 -0.03835 0.00000 -0.05367 -0.05338 1.96355 A35 2.39960 0.03868 0.00000 0.04526 0.04486 2.44446 A36 2.29897 0.00766 0.00000 0.00130 0.00156 2.30053 A37 1.90072 -0.00627 0.00000 -0.01570 -0.01618 1.88454 A38 2.08160 -0.00155 0.00000 0.01526 0.01537 2.09697 A39 2.26140 0.00098 0.00000 -0.01079 -0.01075 2.25065 A40 1.93247 -0.00111 0.00000 -0.01199 -0.01208 1.92039 A41 2.08818 0.00015 0.00000 0.02307 0.02310 2.11129 A42 1.98674 -0.00090 0.00000 0.00161 0.00162 1.98837 A43 2.19153 0.00204 0.00000 0.00093 0.00089 2.19242 A44 2.10431 -0.00115 0.00000 -0.00241 -0.00240 2.10191 A45 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0.00000 -0.00195 -0.00215 2.61189 D134 -1.58837 0.00143 0.00000 0.00918 0.00902 -1.57936 D135 -2.94661 0.00433 0.00000 0.00023 0.00038 -2.94622 D136 -0.93370 0.00497 0.00000 0.00995 0.01011 -0.92359 D137 1.11218 0.00623 0.00000 0.00599 0.00605 1.11823 D138 0.23312 0.00041 0.00000 0.00235 0.00246 0.23558 D139 2.24602 0.00104 0.00000 0.01208 0.01219 2.25821 D140 -1.99128 0.00230 0.00000 0.00812 0.00813 -1.98315 D141 -1.85020 -0.00117 0.00000 -0.00857 -0.00836 -1.85856 D142 0.07885 -0.00066 0.00000 0.01353 0.01342 0.09227 D143 2.52333 0.00210 0.00000 -0.00614 -0.00624 2.51709 D144 2.35818 -0.00004 0.00000 0.00179 0.00179 2.35997 D145 -1.85778 -0.00021 0.00000 -0.00219 -0.00216 -1.85994 D146 0.24532 -0.00030 0.00000 -0.00376 -0.00378 0.24154 D147 0.80284 -0.00001 0.00000 -0.01353 -0.01371 0.78912 D148 2.87433 0.00065 0.00000 0.01185 0.01201 2.88634 D149 -1.32186 0.00060 0.00000 -0.00134 -0.00131 -1.32316 Item Value Threshold Converged? Maximum Force 0.067319 0.000450 NO RMS Force 0.010619 0.000300 NO Maximum Displacement 1.205467 0.001800 NO RMS Displacement 0.324688 0.001200 NO Predicted change in Energy=-2.349169D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:55:47 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 19.974746 14.436632 -0.396415 2 8 0 21.033852 14.056165 -1.361308 3 8 0 19.822359 13.840842 1.032054 4 8 0 19.808843 16.067193 -0.237152 5 6 0 20.547905 16.892100 -1.167617 6 1 0 20.590476 16.404187 -2.150869 7 1 0 21.590461 17.059460 -0.768965 8 6 0 19.975548 18.281890 -1.234898 9 1 0 20.621924 18.836405 -1.939715 10 8 0 18.582253 18.424718 -1.691435 11 6 0 17.901849 19.331913 -0.840597 12 1 0 17.307984 20.034422 -1.433333 13 7 0 16.904507 18.412121 -0.154005 14 6 0 17.373451 17.235898 0.304604 15 1 0 18.373635 16.887279 0.092346 16 7 0 16.501434 16.528998 0.952327 17 6 0 15.322119 17.230400 0.892329 18 6 0 14.004217 16.907359 1.317867 19 8 0 13.581181 15.855899 1.784876 20 7 0 13.132098 18.004499 1.077456 21 1 0 12.177528 17.845281 1.380866 22 6 0 13.482402 19.194240 0.452758 23 7 0 12.521045 20.141325 0.332922 24 1 0 12.753510 20.963044 -0.205026 25 1 0 11.552347 19.958039 0.534826 26 7 0 14.688674 19.447167 -0.011464 27 6 0 15.572603 18.449454 0.217186 28 6 0 19.978335 19.013475 0.106740 29 1 0 19.862700 18.269247 0.902438 30 6 0 18.854272 20.034432 0.171557 31 1 0 18.422613 20.224181 1.159042 32 1 0 19.204054 21.002882 -0.211114 33 8 0 21.129795 19.755490 0.332752 34 78 0 17.190881 14.660290 1.405392 35 7 0 18.965129 15.525408 2.126467 36 7 0 15.361551 13.830969 0.763233 37 7 0 18.217697 12.839618 1.402393 38 1 0 17.749154 12.071240 0.924155 39 1 0 19.085656 13.105680 0.830374 40 1 0 18.516053 12.500734 2.317261 41 1 0 15.218119 12.871417 1.080747 42 1 0 14.605262 14.415536 1.173558 43 1 0 15.273900 13.829303 -0.252522 44 1 0 18.966541 16.552282 2.157863 45 1 0 19.193218 15.202297 3.064361 46 1 0 19.767097 15.222170 1.463233 47 15 0 22.432316 18.827636 0.952771 48 8 0 23.245676 18.336536 -0.212740 49 8 0 21.846344 17.926757 2.045735 50 8 0 23.172407 20.067749 1.709751 51 6 0 24.375512 20.631199 1.187406 52 1 0 24.292062 21.724144 1.227137 53 1 0 25.222625 20.321602 1.813395 54 1 0 24.563786 20.309331 0.159854 55 8 0 18.462345 14.354099 -1.000552 56 6 0 18.274928 14.917934 -2.297898 57 1 0 19.072520 14.614503 -2.982657 58 1 0 17.311643 14.568768 -2.684114 59 1 0 18.260758 16.022678 -2.196385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1296659 0.0788615 0.0575079 Leave Link 202 at Mon Dec 8 19:55:47 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4967.0343780163 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:55:48 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= 19306 NPrTT= 120500 LenC2= 15946 LenP2D= 54021. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.13D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 565 566 566 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:55:48 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:55:48 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.009228 0.030210 -0.106763 Rot= 0.999981 0.003956 0.004669 0.000270 Ang= 0.70 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.07663923563 Leave Link 401 at Mon Dec 8 19:55:50 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.02237734155 DIIS: error= 9.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.02237734155 IErMin= 1 ErrMin= 9.55D-03 ErrMax= 9.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 2.13D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.838 Goal= None Shift= 0.000 GapD= 1.838 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.73D-03 MaxDP=1.09D-01 OVMax= 9.73D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 9.97D-01 E= -2465.26929420809 Delta-E= -0.246916866543 Rises=F Damp=F DIIS: error= 2.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.26929420809 IErMin= 2 ErrMin= 2.77D-03 ErrMax= 2.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 2.13D-01 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.77D-02 Coeff-Com: 0.773D-01 0.923D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.752D-01 0.925D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.76D-04 MaxDP=4.21D-02 DE=-2.47D-01 OVMax= 3.23D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.68D-04 CP: 9.96D-01 9.53D-01 E= -2465.26092147228 Delta-E= 0.008372735810 Rises=F Damp=F DIIS: error= 4.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.26929420809 IErMin= 2 ErrMin= 2.77D-03 ErrMax= 4.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-02 BMatP= 1.60D-02 IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 Coeff-Com: -0.182D-01 0.577D+00 0.441D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.229D-02 0.600D+00 0.403D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=2.33D-02 DE= 8.37D-03 OVMax= 1.83D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 9.96D-01 1.01D+00 4.96D-01 E= -2465.28348883351 Delta-E= -0.022567361227 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.28348883351 IErMin= 4 ErrMin= 4.76D-04 ErrMax= 4.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 1.60D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: -0.126D-01 0.241D+00 0.184D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D-01 0.239D+00 0.183D+00 0.590D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=3.89D-03 DE=-2.26D-02 OVMax= 4.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.01D-05 CP: 9.96D-01 1.02D+00 4.99D-01 7.15D-01 E= -2465.28379110867 Delta-E= -0.000302275161 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.28379110867 IErMin= 5 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 4.70D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.556D-02 0.762D-01 0.593D-01 0.367D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.227D+00 0.773D+00 Coeff: -0.554D-02 0.760D-01 0.592D-01 0.367D+00 0.503D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=2.00D-03 DE=-3.02D-04 OVMax= 2.69D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 9.96D-01 1.02D+00 5.08D-01 8.01D-01 6.66D-01 E= -2465.28391404938 Delta-E= -0.000122940711 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.28391404938 IErMin= 6 ErrMin= 8.68D-05 ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.867D-02 0.745D-02 0.122D+00 0.281D+00 0.582D+00 Coeff: -0.129D-02 0.867D-02 0.745D-02 0.122D+00 0.281D+00 0.582D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.14D-03 DE=-1.23D-04 OVMax= 1.17D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.81D-06 CP: 9.96D-01 1.02D+00 5.08D-01 8.16D-01 7.60D-01 CP: 7.26D-01 E= -2465.28392613880 Delta-E= -0.000012089418 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.28392613880 IErMin= 7 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-04-0.686D-02-0.490D-02 0.198D-01 0.100D+00 0.380D+00 Coeff-Com: 0.512D+00 Coeff: 0.656D-04-0.686D-02-0.490D-02 0.198D-01 0.100D+00 0.380D+00 Coeff: 0.512D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.98D-04 DE=-1.21D-05 OVMax= 5.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 9.96D-01 1.02D+00 5.10D-01 8.26D-01 7.72D-01 CP: 8.28D-01 7.25D-01 E= -2465.28392953634 Delta-E= -0.000003397542 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.28392953634 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.488D-02-0.367D-02-0.464D-02 0.185D-01 0.139D+00 Coeff-Com: 0.280D+00 0.576D+00 Coeff: 0.183D-03-0.488D-02-0.367D-02-0.464D-02 0.185D-01 0.139D+00 Coeff: 0.280D+00 0.576D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.21D-04 DE=-3.40D-06 OVMax= 2.57D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.96D-01 1.02D+00 5.10D-01 8.28D-01 7.82D-01 CP: 8.51D-01 8.11D-01 7.99D-01 E= -2465.28392985598 Delta-E= -0.000000319636 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.28392985598 IErMin= 9 ErrMin= 7.56D-06 ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-04-0.130D-02-0.103D-02-0.637D-02-0.963D-02 0.229D-02 Coeff-Com: 0.541D-01 0.317D+00 0.644D+00 Coeff: 0.873D-04-0.130D-02-0.103D-02-0.637D-02-0.963D-02 0.229D-02 Coeff: 0.541D-01 0.317D+00 0.644D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=1.26D-04 DE=-3.20D-07 OVMax= 1.51D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.31D-07 CP: 9.96D-01 1.02D+00 5.10D-01 8.30D-01 7.86D-01 CP: 8.66D-01 8.31D-01 9.09D-01 9.05D-01 E= -2465.28392991591 Delta-E= -0.000000059929 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.28392991591 IErMin=10 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-04 0.419D-04-0.487D-05-0.280D-02-0.819D-02-0.211D-01 Coeff-Com: -0.146D-01 0.851D-01 0.363D+00 0.598D+00 Coeff: 0.235D-04 0.419D-04-0.487D-05-0.280D-02-0.819D-02-0.211D-01 Coeff: -0.146D-01 0.851D-01 0.363D+00 0.598D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=4.78D-05 DE=-5.99D-08 OVMax= 5.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 9.96D-01 1.02D+00 5.10D-01 8.30D-01 7.87D-01 CP: 8.70D-01 8.48D-01 9.41D-01 9.84D-01 7.62D-01 E= -2465.28392992457 Delta-E= -0.000000008661 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.28392992457 IErMin=11 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.258D-03 0.179D-03-0.703D-03-0.357D-02-0.141D-01 Coeff-Com: -0.185D-01-0.914D-03 0.120D+00 0.374D+00 0.543D+00 Coeff: -0.121D-05 0.258D-03 0.179D-03-0.703D-03-0.357D-02-0.141D-01 Coeff: -0.185D-01-0.914D-03 0.120D+00 0.374D+00 0.543D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.61D-05 DE=-8.66D-09 OVMax= 1.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 9.96D-01 1.02D+00 5.10D-01 8.30D-01 7.88D-01 CP: 8.70D-01 8.51D-01 9.52D-01 1.01D+00 8.51D-01 CP: 6.56D-01 E= -2465.28392992629 Delta-E= -0.000000001723 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.28392992629 IErMin=12 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-05 0.134D-03 0.946D-04-0.154D-03-0.125D-02-0.594D-02 Coeff-Com: -0.875D-02-0.716D-02 0.375D-01 0.154D+00 0.300D+00 0.532D+00 Coeff: -0.220D-05 0.134D-03 0.946D-04-0.154D-03-0.125D-02-0.594D-02 Coeff: -0.875D-02-0.716D-02 0.375D-01 0.154D+00 0.300D+00 0.532D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.26D-06 DE=-1.72D-09 OVMax= 2.21D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 9.96D-01 1.02D+00 5.10D-01 8.30D-01 7.88D-01 CP: 8.71D-01 8.52D-01 9.53D-01 1.02D+00 8.55D-01 CP: 6.95D-01 7.34D-01 E= -2465.28392992649 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.28392992649 IErMin=13 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.361D-04 0.257D-04 0.218D-04-0.151D-03-0.115D-02 Coeff-Com: -0.195D-02-0.354D-02 0.280D-02 0.259D-01 0.787D-01 0.257D+00 Coeff-Com: 0.643D+00 Coeff: -0.114D-05 0.361D-04 0.257D-04 0.218D-04-0.151D-03-0.115D-02 Coeff: -0.195D-02-0.354D-02 0.280D-02 0.259D-01 0.787D-01 0.257D+00 Coeff: 0.643D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=7.22D-07 DE=-2.00D-10 OVMax= 8.18D-07 SCF Done: E(RB3LYP) = -2465.28392993 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0379 KE= 2.375332417696D+03 PE=-1.570332950306D+04 EE= 5.895678777425D+03 Leave Link 502 at Mon Dec 8 19:56:33 2025, MaxMem= 4026531840 cpu: 1026.3 elap: 43.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:56:33 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= 19306 NPrTT= 120500 LenC2= 15946 LenP2D= 54021. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:56:33 2025, MaxMem= 4026531840 cpu: 9.8 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:56:33 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:56:44 2025, MaxMem= 4026531840 cpu: 257.0 elap: 10.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-9.93410752D+00-7.56157605D-01-6.48938011D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.022948975 0.015245382 -0.040889081 2 8 -0.001667420 -0.005142990 0.005423427 3 8 0.203938832 0.070826330 -0.083540668 4 8 0.033924674 0.006833533 -0.003664292 5 6 0.021972597 0.004809646 0.002395153 6 1 0.001125299 0.003408035 0.004822444 7 1 -0.013746490 -0.006740518 -0.012252804 8 6 -0.004268878 0.025015960 -0.007097804 9 1 -0.003796701 -0.002279761 0.003138629 10 8 0.012702562 0.011214602 0.003263677 11 6 -0.031002330 0.000917887 -0.004537875 12 1 -0.000780711 -0.002879447 -0.001100777 13 7 -0.009750706 0.007848782 0.009214180 14 6 0.022373984 0.011051243 -0.007788754 15 1 -0.006042977 0.002092227 0.002602295 16 7 -0.014835971 -0.015330208 0.008624035 17 6 -0.003702999 0.018426390 -0.004091977 18 6 0.006435315 0.013846527 -0.008398098 19 8 -0.008843910 -0.009788406 0.006527319 20 7 0.001433115 0.001829437 -0.001171533 21 1 -0.000297296 0.000525898 -0.000057072 22 6 0.001604631 -0.005112153 0.001060658 23 7 -0.001748269 0.001243099 0.001208505 24 1 -0.000068018 0.000003552 -0.000028343 25 1 -0.001286719 -0.000019327 -0.000472486 26 7 0.001204202 -0.003594456 0.001117103 27 6 -0.001518612 0.001230046 0.002614874 28 6 0.015338233 0.013328915 0.028331003 29 1 0.001116786 0.000864096 0.002890423 30 6 -0.015561282 -0.019839394 -0.032714890 31 1 -0.000167809 -0.007067098 -0.001237549 32 1 -0.000814555 -0.005167604 -0.004005797 33 8 0.023245553 -0.009293559 0.004977880 34 78 -0.005712828 -0.010891587 0.015984483 35 7 -0.001758371 0.037670839 0.006948675 36 7 -0.002241302 -0.000546740 0.005385414 37 7 -0.144484155 -0.083427564 0.031683444 38 1 -0.016658586 -0.006793545 0.008724939 39 1 -0.032428581 -0.046462885 0.008558136 40 1 -0.000265383 -0.001132584 -0.001352429 41 1 0.001710070 0.000436086 0.000574699 42 1 0.002849218 -0.001754341 -0.003213407 43 1 -0.000009848 0.000947999 -0.000777328 44 1 -0.002894107 -0.003339527 0.007029954 45 1 0.000881071 -0.000883310 0.002299088 46 1 -0.032707672 0.028335299 0.058259557 47 15 -0.005523332 -0.008037524 0.030542283 48 8 -0.003742227 -0.002995516 -0.000058494 49 8 0.005259228 0.011303292 -0.026404934 50 8 0.007450428 0.006380154 -0.001408563 51 6 -0.001750624 -0.001082806 0.001867952 52 1 -0.000241445 -0.000051031 -0.000090431 53 1 0.000122343 0.000276174 -0.000136040 54 1 -0.000833957 -0.000537622 -0.000152048 55 8 -0.011000838 -0.036783287 -0.011743493 56 6 -0.003504988 0.012168588 -0.003242067 57 1 -0.000484492 -0.000602462 0.000273933 58 1 0.000749350 -0.000269264 0.001488863 59 1 -0.002242079 -0.010233502 -0.006203988 ------------------------------------------------------------------- Cartesian Forces: Max 0.203938832 RMS 0.024943775 Leave Link 716 at Mon Dec 8 19:56:44 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 1.467453319 RMS 0.204203702 Search for a local minimum. Step number 70 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20420D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 69 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 ITU= 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00090 0.00117 0.00187 0.00259 Eigenvalues --- 0.00369 0.00600 0.00677 0.00718 0.01027 Eigenvalues --- 0.01183 0.01333 0.01539 0.01573 0.01654 Eigenvalues --- 0.01834 0.01875 0.01959 0.02059 0.02183 Eigenvalues --- 0.02306 0.02391 0.02425 0.02693 0.02768 Eigenvalues --- 0.02936 0.03146 0.03202 0.03405 0.03485 Eigenvalues --- 0.03553 0.03661 0.03819 0.03973 0.04133 Eigenvalues --- 0.04455 0.04733 0.04842 0.05140 0.05419 Eigenvalues --- 0.05649 0.05914 0.06062 0.06118 0.06479 Eigenvalues --- 0.06596 0.07151 0.07338 0.07821 0.08026 Eigenvalues --- 0.08256 0.09353 0.09835 0.10096 0.10205 Eigenvalues --- 0.10447 0.10816 0.11564 0.11790 0.12677 Eigenvalues --- 0.12749 0.13353 0.14172 0.14789 0.14968 Eigenvalues --- 0.15175 0.15194 0.15488 0.15633 0.15719 Eigenvalues --- 0.15785 0.15842 0.15915 0.15983 0.15992 Eigenvalues --- 0.16006 0.16021 0.16027 0.16040 0.16165 Eigenvalues --- 0.16351 0.16519 0.16642 0.16829 0.16977 Eigenvalues --- 0.17386 0.17674 0.18330 0.19040 0.19397 Eigenvalues --- 0.19857 0.20842 0.21027 0.21429 0.21952 Eigenvalues --- 0.23577 0.23785 0.23986 0.24281 0.24600 Eigenvalues --- 0.24965 0.25019 0.25161 0.25267 0.25467 Eigenvalues --- 0.26082 0.26846 0.27681 0.28452 0.29287 Eigenvalues --- 0.29608 0.30905 0.31520 0.32752 0.33027 Eigenvalues --- 0.33522 0.34021 0.34182 0.34197 0.34293 Eigenvalues --- 0.34361 0.34395 0.34430 0.34469 0.34599 Eigenvalues --- 0.34660 0.34716 0.34771 0.35054 0.35630 Eigenvalues --- 0.35944 0.36522 0.37031 0.38595 0.39507 Eigenvalues --- 0.40102 0.41309 0.41875 0.42663 0.42743 Eigenvalues --- 0.43311 0.43408 0.43525 0.43571 0.43739 Eigenvalues --- 0.43847 0.43970 0.44238 0.44305 0.45552 Eigenvalues --- 0.47237 0.48376 0.48656 0.49779 0.50832 Eigenvalues --- 0.52607 0.54174 0.54624 0.58936 0.61005 Eigenvalues --- 0.62662 0.65300 0.66318 0.66898 0.67853 Eigenvalues --- 0.73938 0.87997 0.95497 1.79868 4.06777 Eigenvalues --- 38.92987 RFO step: Lambda=-3.02288855D-02 EMin= 1.71590642D-04 Quartic linear search produced a step of -0.87857. Iteration 1 RMS(Cart)= 0.23770607 RMS(Int)= 0.00747434 Iteration 2 RMS(Cart)= 0.01625652 RMS(Int)= 0.00077374 Iteration 3 RMS(Cart)= 0.00019394 RMS(Int)= 0.00077256 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00077256 ITry= 1 IFail=0 DXMaxC= 9.90D-01 DCOld= 1.00D+10 DXMaxT= 2.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80131 -0.00340 0.00070 0.00157 0.00228 2.80359 R2 2.93894 -0.12385 -0.03110 0.01339 -0.01771 2.92123 R3 3.11181 -0.01035 0.03703 -0.01394 0.02309 3.13490 R4 3.08156 0.02430 0.05431 -0.02373 0.03058 3.11213 R5 2.73354 -0.24507 0.01777 -0.02999 -0.01222 2.72133 R6 2.07582 -0.00579 -0.01026 0.00616 -0.00410 2.07172 R7 2.13284 -0.01803 -0.06233 0.03448 -0.02784 2.10500 R8 2.84317 0.03985 0.03878 -0.03553 0.00325 2.84642 R9 2.08903 -0.00536 -0.01603 0.00860 -0.00743 2.08160 R10 2.78380 0.21528 -0.00490 0.00062 -0.00426 2.77954 R11 2.88777 0.08393 0.05161 -0.00911 0.04191 2.92968 R12 2.67907 0.11659 -0.03030 -0.00851 -0.03811 2.64096 R13 2.06796 -0.00083 -0.00204 0.00155 -0.00050 2.06746 R14 2.87345 0.26985 -0.02333 0.01746 -0.00587 2.86758 R15 2.94282 -0.04149 -0.04616 0.01354 -0.03210 2.91071 R16 2.54498 0.37357 0.00886 -0.00350 0.00544 2.55043 R17 2.61380 -0.04953 -0.01858 0.00888 -0.00970 2.60410 R18 2.04139 -0.00678 0.01372 -0.00514 0.00858 2.04997 R19 2.44912 0.57001 0.05665 -0.02288 0.03385 2.48297 R20 2.59543 -0.15401 0.02917 -0.00878 0.02034 2.61578 R21 3.86017 0.02882 0.04347 -0.04618 -0.00285 3.85731 R22 2.68734 0.02890 0.00205 0.00170 0.00382 2.69115 R23 2.67558 -0.32031 -0.02635 0.01545 -0.01092 2.66467 R24 2.31646 0.01394 0.02175 -0.00923 0.01252 2.32898 R25 2.68720 -0.03600 -0.01437 0.00644 -0.00795 2.67925 R26 1.91657 0.00018 0.00045 0.00010 0.00055 1.91712 R27 2.62423 -0.05920 -0.01270 0.00668 -0.00611 2.61812 R28 2.56024 0.00300 0.00148 -0.00480 -0.00332 2.55692 R29 2.48883 -0.02719 -0.00165 0.00300 0.00128 2.49010 R30 1.90727 0.00000 0.00004 -0.00035 -0.00031 1.90696 R31 1.90172 0.00115 0.00186 -0.00174 0.00012 1.90184 R32 2.55570 0.02942 -0.00612 0.00081 -0.00528 2.55043 R33 2.07042 0.00139 0.00497 -0.00292 0.00206 2.07248 R34 2.87218 -0.01496 0.04615 -0.04593 -0.00036 2.87182 R35 2.62361 0.01922 0.01672 -0.01842 -0.00169 2.62192 R36 2.06790 -0.00228 -0.00328 0.00334 0.00006 2.06796 R37 2.07585 -0.00342 -0.00979 0.00771 -0.00208 2.07376 R38 3.24125 -0.00078 -0.01163 0.00943 -0.00220 3.23905 R39 3.97128 0.02024 -0.02668 0.03811 0.01143 3.98271 R40 3.98485 -0.00227 -0.02240 0.02253 0.00013 3.98498 R41 3.95003 0.02841 0.00804 0.00957 0.01775 3.96778 R42 1.94142 -0.00313 -0.01045 0.00557 -0.00487 1.93654 R43 1.92351 0.00260 0.00590 -0.00298 0.00292 1.92642 R44 2.04840 -0.06777 -0.03413 0.01467 -0.01945 2.02895 R45 1.92912 -0.00047 -0.00083 0.00096 0.00013 1.92925 R46 1.96573 -0.00433 -0.00589 0.01000 0.00412 1.96985 R47 1.92663 0.00077 0.00376 -0.00203 0.00173 1.92837 R48 1.92590 0.00869 0.00175 -0.00018 0.00156 1.92746 R49 2.02769 -0.04231 -0.01124 -0.03240 -0.04363 1.98406 R50 1.92793 -0.00091 0.00171 -0.00127 0.00045 1.92838 R51 2.84160 -0.00100 -0.00434 0.00371 -0.00063 2.84097 R52 2.89660 -0.02748 -0.05325 0.02089 -0.03236 2.86424 R53 3.08126 0.00598 0.02458 -0.00892 0.01566 3.09692 R54 2.69760 -0.00337 -0.01110 0.00633 -0.00477 2.69283 R55 2.07274 -0.00004 0.00169 -0.00062 0.00107 2.07380 R56 2.07467 -0.00006 0.00131 -0.00029 0.00102 2.07568 R57 2.06569 0.00016 0.00056 0.00034 0.00090 2.06660 R58 2.69652 0.00813 0.01166 -0.00652 0.00513 2.70165 R59 2.06760 -0.00036 0.00071 -0.00009 0.00062 2.06822 R60 2.06923 -0.00110 -0.00026 -0.00012 -0.00038 2.06884 R61 2.09663 -0.01073 -0.02313 0.01297 -0.01016 2.08647 A1 2.17674 -0.10091 -0.02762 0.03771 0.01233 2.18906 A2 1.97043 -0.05250 -0.00834 -0.00337 -0.00944 1.96098 A3 1.99160 0.00171 -0.03517 -0.00294 -0.03483 1.95677 A4 1.85525 -0.07583 -0.04362 0.01075 -0.03200 1.82324 A5 1.80289 0.15086 -0.02087 0.02176 0.00132 1.80421 A6 1.56330 0.16884 0.18935 -0.10680 0.08398 1.64728 A7 2.03867 -0.82915 0.05002 -0.03275 0.01727 2.05594 A8 1.92013 -0.29152 -0.01757 0.01711 -0.00104 1.91909 A9 1.90637 -0.31664 -0.00758 0.03279 0.02655 1.93291 A10 1.94032 1.00430 0.02589 -0.04469 -0.01871 1.92162 A11 1.92434 0.08491 -0.02369 0.00652 -0.01704 1.90730 A12 1.96602 -0.21814 -0.01721 -0.00326 -0.02096 1.94506 A13 1.80310 -0.26473 0.04137 -0.00833 0.03349 1.83659 A14 1.84360 -0.31810 -0.00105 -0.00789 -0.00941 1.83419 A15 2.05243 0.35615 -0.10243 0.03051 -0.07114 1.98128 A16 1.98480 0.11033 0.07683 -0.01611 0.05929 2.04409 A17 1.88262 -0.07467 0.01497 -0.02356 -0.00887 1.87375 A18 1.89500 0.05507 -0.02923 0.02390 -0.00432 1.89068 A19 1.80020 -0.13763 0.04036 -0.00636 0.03273 1.83293 A20 1.90707 0.21264 0.03762 -0.01586 0.02318 1.93025 A21 1.92429 -0.05664 0.01425 -0.00189 0.01215 1.93644 A22 1.77083 0.67729 0.08817 -0.03580 0.05303 1.82386 A23 1.96624 -0.28952 -0.07381 0.01768 -0.05612 1.91012 A24 1.85142 -0.48225 -0.01602 0.00603 -0.00941 1.84201 A25 1.97615 0.10448 0.02582 -0.01107 0.01448 1.99063 A26 1.96119 0.08755 -0.03002 0.02247 -0.00818 1.95301 A27 2.04169 1.46745 0.05474 0.00800 0.06090 2.10259 A28 2.39859 -1.41728 -0.08761 0.01014 -0.07891 2.31968 A29 1.84158 -0.05161 0.03357 -0.01433 0.01851 1.86009 A30 2.13808 0.13712 -0.01026 0.01249 0.00129 2.13937 A31 1.99575 -0.28458 -0.03456 0.01256 -0.02199 1.97376 A32 2.14736 0.14752 0.04196 -0.02743 0.01343 2.16079 A33 1.85184 0.01907 -0.00989 0.01115 0.00046 1.85230 A34 1.96355 0.84054 0.04689 -0.02271 0.02315 1.98670 A35 2.44446 -0.87800 -0.03941 0.00617 -0.03242 2.41204 A36 2.30053 -0.12932 -0.00137 0.00868 0.00687 2.30740 A37 1.88454 0.10444 0.01422 -0.01367 0.00063 1.88518 A38 2.09697 0.02624 -0.01351 0.00383 -0.00986 2.08711 A39 2.25065 -0.00884 0.00945 -0.00355 0.00584 2.25649 A40 1.92039 0.02749 0.01061 -0.00322 0.00751 1.92790 A41 2.11129 -0.01855 -0.02030 0.00716 -0.01318 2.09811 A42 1.98837 0.02322 -0.00142 0.00091 -0.00053 1.98783 A43 2.19242 -0.04566 -0.00078 -0.00090 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-0.00188 -0.01055 0.01981 0.00914 2.89547 D149 -1.32316 -0.00199 0.00115 0.01188 0.01298 -1.31019 Item Value Threshold Converged? Maximum Force 1.467453 0.000450 NO RMS Force 0.204204 0.000300 NO Maximum Displacement 0.990144 0.001800 NO RMS Displacement 0.234752 0.001200 NO Predicted change in Energy=-6.741815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:56:44 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.254663 14.514072 -0.528869 2 8 0 21.286860 14.201527 -1.547662 3 8 0 20.209387 13.940639 0.905976 4 8 0 20.038809 16.146767 -0.329585 5 6 0 20.661485 17.027846 -1.283399 6 1 0 20.595315 16.597124 -2.289377 7 1 0 21.731880 17.196065 -1.025005 8 6 0 20.021429 18.390075 -1.224444 9 1 0 20.557091 18.991407 -1.976007 10 8 0 18.598760 18.386804 -1.597882 11 6 0 17.872198 19.250579 -0.773803 12 1 0 17.211896 19.892057 -1.364957 13 7 0 16.952245 18.338043 0.015905 14 6 0 17.407935 17.167210 0.508850 15 1 0 18.405280 16.794567 0.300949 16 7 0 16.475677 16.464068 1.111264 17 6 0 15.314572 17.212937 1.027209 18 6 0 13.968245 16.935579 1.399406 19 8 0 13.484343 15.902058 1.864792 20 7 0 13.136361 18.048038 1.115586 21 1 0 12.166664 17.914651 1.382224 22 6 0 13.538367 19.212925 0.482419 23 7 0 12.609501 20.181469 0.309479 24 1 0 12.881281 20.982911 -0.240201 25 1 0 11.632001 20.035837 0.499609 26 7 0 14.768232 19.419468 0.056841 27 6 0 15.615393 18.408496 0.342758 28 6 0 20.079219 19.139938 0.131230 29 1 0 20.044354 18.426485 0.963420 30 6 0 18.841372 20.021472 0.142112 31 1 0 18.415987 20.210638 1.132462 32 1 0 19.108451 20.994273 -0.289842 33 8 0 21.199800 19.941752 0.293812 34 78 0 17.016879 14.533524 1.494163 35 7 0 18.832724 15.223482 2.311761 36 7 0 15.141798 13.900874 0.765666 37 7 0 17.790861 12.587718 1.341307 38 1 0 17.225192 11.938426 0.794704 39 1 0 18.692543 12.730199 0.822657 40 1 0 18.021141 12.135314 2.226535 41 1 0 14.917171 12.938600 1.022246 42 1 0 14.422996 14.514263 1.205750 43 1 0 15.074647 13.967409 -0.250393 44 1 0 18.893947 16.241294 2.414106 45 1 0 19.008073 14.833020 3.236967 46 1 0 19.640755 14.924889 1.670902 47 15 0 22.478981 19.102003 1.066094 48 8 0 23.281533 18.418646 -0.005855 49 8 0 21.839991 18.382352 2.237039 50 8 0 23.241205 20.438979 1.629328 51 6 0 24.464968 20.873929 1.042985 52 1 0 24.413054 21.960161 0.895632 53 1 0 25.296972 20.654029 1.725559 54 1 0 24.656772 20.377422 0.087661 55 8 0 18.729079 14.253213 -1.091655 56 6 0 18.466536 14.681454 -2.430156 57 1 0 19.267693 14.371919 -3.108517 58 1 0 17.523094 14.224536 -2.745902 59 1 0 18.370237 15.781087 -2.454601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244715 0.0729715 0.0541385 Leave Link 202 at Mon Dec 8 19:56:44 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4852.6536488912 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:56:45 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= 19306 NPrTT= 120500 LenC2= 15751 LenP2D= 52796. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.21D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:56:45 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:56:45 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.308166 -0.296320 -0.353683 Rot= 0.999958 0.002246 0.007601 -0.004695 Ang= 1.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.292157 -0.304151 -0.142045 Rot= 0.999987 -0.001599 0.001465 -0.004647 Ang= -0.59 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.21D-01 Max alpha theta= 9.086 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:56:46 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.28887508014 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.28887508014 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-01 BMatP= 1.13D-01 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 65.923 Goal= None Shift= 0.000 GapD= 65.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.13D-03 MaxDP=5.74D-02 OVMax= 8.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.65D-04 CP: 9.99D-01 E= -2465.37134662681 Delta-E= -0.082471546672 Rises=F Damp=T DIIS: error= 8.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.37134662681 IErMin= 2 ErrMin= 8.99D-03 ErrMax= 8.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-02 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.99D-02 Coeff-Com: -0.939D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.855D+00 0.185D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.52D-04 MaxDP=3.18D-02 DE=-8.25D-02 OVMax= 2.15D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 9.97D-01 2.02D+00 E= -2465.45199361208 Delta-E= -0.080646985268 Rises=F Damp=F DIIS: error= 6.99D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.45199361208 IErMin= 3 ErrMin= 6.99D-03 ErrMax= 6.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 3.15D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.99D-02 Coeff-Com: -0.647D+00 0.122D+01 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.601D+00 0.113D+01 0.470D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.05D-02 DE=-8.06D-02 OVMax= 1.80D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-05 CP: 9.97D-01 2.11D+00 3.85D-01 E= -2465.46171159098 Delta-E= -0.009717978897 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46171159098 IErMin= 4 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.272D+00 0.506D+00 0.268D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D+00 0.499D+00 0.264D+00 0.506D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=2.89D-03 DE=-9.72D-03 OVMax= 4.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 9.97D-01 2.10D+00 4.87D-01 5.41D-01 E= -2465.46225342457 Delta-E= -0.000541833590 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.46225342457 IErMin= 5 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-05 BMatP= 7.58D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.694D-01 0.127D+00 0.996D-01 0.325D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.658D-01 0.934D+00 Coeff: -0.692D-01 0.127D+00 0.993D-01 0.324D+00 0.519D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.06D-03 DE=-5.42D-04 OVMax= 2.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.97D-01 2.11D+00 4.78D-01 6.49D-01 5.87D-01 E= -2465.46231483909 Delta-E= -0.000061414518 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.46231483909 IErMin= 6 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-06 BMatP= 8.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.251D-01 0.318D-01 0.138D+00 0.295D+00 0.524D+00 Coeff: -0.140D-01 0.251D-01 0.318D-01 0.138D+00 0.295D+00 0.524D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=3.73D-04 DE=-6.14D-05 OVMax= 7.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 9.97D-01 2.11D+00 4.81D-01 6.52D-01 6.75D-01 CP: 6.25D-01 E= -2465.46231935921 Delta-E= -0.000004520121 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.46231935921 IErMin= 7 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.477D-02 0.465D-02 0.386D-01 0.111D+00 0.341D+00 Coeff-Com: 0.507D+00 Coeff: 0.234D-02-0.477D-02 0.465D-02 0.386D-01 0.111D+00 0.341D+00 Coeff: 0.507D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=1.43D-04 DE=-4.52D-06 OVMax= 2.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.97D-01 2.11D+00 4.82D-01 6.59D-01 6.70D-01 CP: 7.01D-01 6.16D-01 E= -2465.46232030889 Delta-E= -0.000000949686 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.46232030889 IErMin= 8 ErrMin= 8.11D-06 ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.572D-02-0.728D-03 0.789D-02 0.326D-01 0.141D+00 Coeff-Com: 0.288D+00 0.533D+00 Coeff: 0.298D-02-0.572D-02-0.728D-03 0.789D-02 0.326D-01 0.141D+00 Coeff: 0.288D+00 0.533D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=4.52D-05 DE=-9.50D-07 OVMax= 6.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 9.97D-01 2.11D+00 4.82D-01 6.59D-01 6.76D-01 CP: 7.16D-01 6.93D-01 7.80D-01 E= -2465.46232038665 Delta-E= -0.000000077761 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.46232038665 IErMin= 9 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-09 BMatP= 8.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.261D-02-0.916D-03 0.130D-04 0.521D-02 0.379D-01 Coeff-Com: 0.977D-01 0.285D+00 0.577D+00 Coeff: 0.137D-02-0.261D-02-0.916D-03 0.130D-04 0.521D-02 0.379D-01 Coeff: 0.977D-01 0.285D+00 0.577D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.19D-05 DE=-7.78D-08 OVMax= 3.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 9.97D-01 2.11D+00 4.82D-01 6.59D-01 6.77D-01 CP: 7.25D-01 7.06D-01 8.53D-01 8.73D-01 E= -2465.46232039522 Delta-E= -0.000000008567 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.46232039522 IErMin=10 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 8.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-04-0.171D-03-0.347D-03-0.180D-02-0.458D-02-0.111D-01 Coeff-Com: -0.111D-01 0.415D-01 0.334D+00 0.653D+00 Coeff: 0.991D-04-0.171D-03-0.347D-03-0.180D-02-0.458D-02-0.111D-01 Coeff: -0.111D-01 0.415D-01 0.334D+00 0.653D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.71D-05 DE=-8.57D-09 OVMax= 2.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 9.97D-01 2.11D+00 4.82D-01 6.60D-01 6.78D-01 CP: 7.27D-01 7.19D-01 8.95D-01 1.01D+00 8.54D-01 E= -2465.46232039721 Delta-E= -0.000000001986 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.46232039721 IErMin=11 ErrMin= 6.50D-07 ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.319D-03-0.613D-04-0.109D-02-0.358D-02-0.127D-01 Coeff-Com: -0.225D-01-0.210D-01 0.104D+00 0.389D+00 0.567D+00 Coeff: -0.162D-03 0.319D-03-0.613D-04-0.109D-02-0.358D-02-0.127D-01 Coeff: -0.225D-01-0.210D-01 0.104D+00 0.389D+00 0.567D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=6.06D-06 DE=-1.99D-09 OVMax= 8.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 9.97D-01 2.11D+00 4.82D-01 6.60D-01 6.78D-01 CP: 7.27D-01 7.21D-01 9.11D-01 1.05D+00 9.40D-01 CP: 7.38D-01 E= -2465.46232039766 Delta-E= -0.000000000450 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.46232039766 IErMin=12 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.182D-03 0.734D-05-0.343D-03-0.128D-02-0.513D-02 Coeff-Com: -0.100D-01-0.151D-01 0.154D-01 0.126D+00 0.295D+00 0.595D+00 Coeff: -0.938D-04 0.182D-03 0.734D-05-0.343D-03-0.128D-02-0.513D-02 Coeff: -0.100D-01-0.151D-01 0.154D-01 0.126D+00 0.295D+00 0.595D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.08D-06 DE=-4.50D-10 OVMax= 2.55D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.85D-09 CP: 9.97D-01 2.11D+00 4.82D-01 6.60D-01 6.78D-01 CP: 7.28D-01 7.21D-01 9.14D-01 1.06D+00 9.59D-01 CP: 8.00D-01 7.93D-01 E= -2465.46232039740 Delta-E= 0.000000000253 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2465.46232039766 IErMin=13 ErrMin= 8.03D-08 ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04 0.575D-04 0.119D-04-0.397D-04-0.205D-03-0.106D-02 Coeff-Com: -0.233D-02-0.542D-02-0.627D-02 0.148D-01 0.834D-01 0.333D+00 Coeff-Com: 0.584D+00 Coeff: -0.300D-04 0.575D-04 0.119D-04-0.397D-04-0.205D-03-0.106D-02 Coeff: -0.233D-02-0.542D-02-0.627D-02 0.148D-01 0.834D-01 0.333D+00 Coeff: 0.584D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=7.46D-07 DE= 2.53D-10 OVMax= 9.26D-07 SCF Done: E(RB3LYP) = -2465.46232040 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0385 KE= 2.374144586437D+03 PE=-1.547497099988D+04 EE= 5.782710444159D+03 Leave Link 502 at Mon Dec 8 19:57:26 2025, MaxMem= 4026531840 cpu: 962.0 elap: 40.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:57:26 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= 19306 NPrTT= 120500 LenC2= 15751 LenP2D= 52796. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:57:26 2025, MaxMem= 4026531840 cpu: 9.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:57:26 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:57:36 2025, MaxMem= 4026531840 cpu: 240.3 elap: 10.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.16996449D+01-2.05364317D+00-3.06175606D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.008027745 0.007209861 0.001146322 2 8 -0.000584110 -0.003189245 0.003135928 3 8 0.018362169 -0.017965682 -0.039008073 4 8 0.011126727 -0.000997598 0.002314732 5 6 0.011158285 0.004363648 0.002034706 6 1 0.000172473 0.002019706 0.001821852 7 1 -0.008738012 -0.003907385 -0.001857437 8 6 0.002002081 0.015526152 -0.005237116 9 1 -0.002116481 0.001337474 0.002500718 10 8 0.006898273 0.002505805 -0.001065527 11 6 -0.007844584 -0.000685976 0.001123340 12 1 -0.001594707 -0.001748616 0.000595850 13 7 -0.005934470 0.006626728 0.005161526 14 6 0.011229218 0.001310733 -0.008507799 15 1 0.001243144 0.002353129 0.000131189 16 7 -0.004642198 -0.003909741 0.008389280 17 6 -0.001774524 0.008428546 -0.003979206 18 6 0.005235566 0.008669750 -0.004654220 19 8 -0.005605953 -0.005036971 0.003626608 20 7 0.001617855 0.000723060 -0.000506440 21 1 -0.000014045 0.000350692 0.000054933 22 6 0.002387117 -0.003539846 0.000352754 23 7 -0.001403887 0.000910681 0.000548128 24 1 -0.000102764 0.000553441 0.000091822 25 1 -0.001282050 0.000184405 -0.000543814 26 7 -0.000250755 -0.001945889 0.001493115 27 6 -0.000185070 -0.001274995 0.001781116 28 6 -0.001567707 -0.003539461 0.007499657 29 1 -0.000874242 -0.002356197 -0.001157072 30 6 -0.011070248 -0.001087133 -0.010372764 31 1 0.001865809 -0.001759618 0.000119925 32 1 -0.002304477 -0.002273499 -0.002813135 33 8 0.010031157 -0.002246273 -0.000530578 34 78 0.003012190 -0.001481178 0.000118168 35 7 -0.022093379 0.023026215 0.015418547 36 7 -0.000511127 -0.002715916 0.003608795 37 7 0.009670394 0.000112598 -0.000739779 38 1 -0.001824646 0.000307164 0.001210456 39 1 -0.004245918 0.004093465 0.009888302 40 1 0.000234673 -0.001012908 0.000358326 41 1 -0.000042957 0.000288036 0.000063859 42 1 0.001822896 -0.001002372 -0.002907956 43 1 -0.000352708 0.001436523 -0.000411125 44 1 -0.004977636 -0.001206141 0.003946646 45 1 -0.000380881 -0.000532245 0.001353817 46 1 -0.004418059 -0.009972723 0.007556785 47 15 -0.003538961 -0.003702539 0.016503474 48 8 -0.000439651 0.000006804 0.000228978 49 8 0.005614428 0.003972618 -0.011401088 50 8 0.004244185 0.001646074 -0.002005021 51 6 -0.000778050 -0.000357273 0.001184949 52 1 -0.000235913 -0.000145010 -0.000098119 53 1 -0.000009381 0.000194565 -0.000075713 54 1 -0.000820022 -0.000364719 0.000093988 55 8 -0.009682926 -0.018404747 -0.005708186 56 6 -0.002445984 0.006172357 -0.001356848 57 1 -0.000180601 -0.000704722 0.000811513 58 1 -0.000104681 0.000134989 0.000155692 59 1 -0.000982620 -0.005398599 -0.001488778 ------------------------------------------------------------------- Cartesian Forces: Max 0.039008073 RMS 0.006332460 Leave Link 716 at Mon Dec 8 19:57:36 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 0.239364452 RMS 0.033305833 Search for a local minimum. Step number 71 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33306D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 71 69 DE= 2.25D-02 DEPred=-6.74D-02 R=-3.34D-01 Trust test=-3.34D-01 RLast= 6.33D-01 DXMaxT set to 1.35D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 ITU= -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78128. Iteration 1 RMS(Cart)= 0.15362801 RMS(Int)= 0.00674695 Iteration 2 RMS(Cart)= 0.01758046 RMS(Int)= 0.00009388 Iteration 3 RMS(Cart)= 0.00018916 RMS(Int)= 0.00007558 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007558 ITry= 1 IFail=0 DXMaxC= 7.83D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80359 -0.00189 -0.00115 0.00000 -0.00115 2.80243 R2 2.92123 -0.03008 -0.01382 0.00000 -0.01382 2.90741 R3 3.13490 0.03834 0.01489 0.00000 0.01489 3.14979 R4 3.11213 0.01789 0.02440 0.00000 0.02440 3.13654 R5 2.72133 -0.01639 0.02535 0.00000 0.02535 2.74667 R6 2.07172 -0.00248 -0.00592 0.00000 -0.00592 2.06580 R7 2.10500 -0.00942 -0.03367 0.00000 -0.03367 2.07133 R8 2.84642 0.04033 0.03195 0.00000 0.03195 2.87836 R9 2.08160 -0.00201 -0.00845 0.00000 -0.00845 2.07315 R10 2.77954 0.00275 -0.00103 0.00000 -0.00103 2.77850 R11 2.92968 0.02775 0.01315 0.00000 0.01310 2.94278 R12 2.64096 0.01383 0.00283 0.00000 0.00288 2.64385 R13 2.06746 -0.00038 -0.00143 0.00000 -0.00143 2.06603 R14 2.86758 0.02115 -0.01616 0.00000 -0.01616 2.85142 R15 2.91071 -0.01956 -0.01597 0.00000 -0.01592 2.89479 R16 2.55043 0.02193 0.00363 0.00000 0.00360 2.55403 R17 2.60410 -0.00730 -0.00894 0.00000 -0.00894 2.59516 R18 2.04997 0.00031 0.00550 0.00000 0.00550 2.05547 R19 2.48297 0.06127 0.02393 0.00000 0.02392 2.50689 R20 2.61578 -0.00769 0.01004 0.00000 0.01006 2.62584 R21 3.85731 -0.01108 0.04089 0.00000 0.04090 3.89821 R22 2.69115 0.00264 -0.00116 0.00000 -0.00116 2.68999 R23 2.66467 -0.03156 -0.01490 0.00000 -0.01489 2.64978 R24 2.32898 0.00779 0.00956 0.00000 0.00956 2.33854 R25 2.67925 -0.00479 -0.00656 0.00000 -0.00656 2.67269 R26 1.91712 -0.00002 -0.00003 0.00000 -0.00003 1.91709 R27 2.61812 -0.00899 -0.00652 0.00000 -0.00651 2.61161 R28 2.55692 0.00308 0.00391 0.00000 0.00391 2.56083 R29 2.49010 -0.00461 -0.00246 0.00000 -0.00246 2.48764 R30 1.90696 0.00036 0.00028 0.00000 0.00028 1.90724 R31 1.90184 0.00112 0.00156 0.00000 0.00156 1.90340 R32 2.55043 0.00174 -0.00132 0.00000 -0.00132 2.54910 R33 2.07248 0.00068 0.00282 0.00000 0.00282 2.07529 R34 2.87182 0.04095 0.04133 0.00000 0.04129 2.91311 R35 2.62192 0.01124 0.01620 0.00000 0.01620 2.63811 R36 2.06796 -0.00092 -0.00297 0.00000 -0.00297 2.06499 R37 2.07376 -0.00147 -0.00708 0.00000 -0.00708 2.06668 R38 3.23905 0.00440 -0.00862 0.00000 -0.00862 3.23042 R39 3.98271 -0.01278 -0.03266 0.00000 -0.03266 3.95005 R40 3.98498 -0.00034 -0.02002 0.00000 -0.02002 3.96497 R41 3.96778 -0.00129 -0.00672 0.00000 -0.00673 3.96105 R42 1.93654 -0.00110 -0.00548 0.00000 -0.00548 1.93106 R43 1.92642 0.00137 0.00297 0.00000 0.00297 1.92939 R44 2.02895 -0.00506 -0.01515 0.00000 -0.01515 2.01380 R45 1.92925 -0.00025 -0.00084 0.00000 -0.00084 1.92841 R46 1.96985 -0.00307 -0.00845 0.00000 -0.00845 1.96140 R47 1.92837 0.00053 0.00199 0.00000 0.00199 1.93036 R48 1.92746 0.00017 0.00033 0.00000 0.00033 1.92780 R49 1.98406 -0.00798 0.02410 0.00000 0.02410 2.00816 R50 1.92838 0.00081 0.00117 0.00000 0.00117 1.92955 R51 2.84097 -0.00040 -0.00337 0.00000 -0.00337 2.83760 R52 2.86424 -0.01306 -0.02207 0.00000 -0.02207 2.84217 R53 3.09692 0.00160 0.00963 0.00000 0.00963 3.10654 R54 2.69283 -0.00224 -0.00614 0.00000 -0.00614 2.68668 R55 2.07380 -0.00012 0.00067 0.00000 0.00067 2.07447 R56 2.07568 -0.00009 0.00037 0.00000 0.00037 2.07605 R57 2.06660 -0.00006 -0.00021 0.00000 -0.00021 2.06639 R58 2.70165 0.00250 0.00635 0.00000 0.00635 2.70800 R59 2.06822 -0.00044 0.00015 0.00000 0.00015 2.06837 R60 2.06884 -0.00001 0.00007 0.00000 0.00007 2.06891 R61 2.08647 -0.00526 -0.01263 0.00000 -0.01263 2.07384 A1 2.18906 -0.02510 -0.03419 0.00000 -0.03400 2.15506 A2 1.96098 -0.02029 -0.00004 0.00000 0.00032 1.96130 A3 1.95677 -0.00857 -0.00406 0.00000 -0.00366 1.95311 A4 1.82324 0.04430 -0.01379 0.00000 -0.01374 1.80950 A5 1.80421 -0.00732 -0.01959 0.00000 -0.01949 1.78472 A6 1.64728 0.03565 0.10277 0.00000 0.10301 1.75029 A7 2.05594 -0.20130 0.03099 0.00000 0.03099 2.08693 A8 1.91909 -0.08875 -0.01481 0.00000 -0.01473 1.90436 A9 1.93291 -0.05513 -0.02748 0.00000 -0.02739 1.90552 A10 1.92162 0.23936 0.03764 0.00000 0.03766 1.95928 A11 1.90730 0.02037 -0.00775 0.00000 -0.00769 1.89961 A12 1.94506 -0.07760 0.00107 0.00000 0.00107 1.94612 A13 1.83659 -0.03730 0.01063 0.00000 0.01059 1.84718 A14 1.83419 -0.07375 0.00642 0.00000 0.00637 1.84056 A15 1.98128 -0.01972 -0.03551 0.00000 -0.03548 1.94581 A16 2.04409 0.12894 0.02200 0.00000 0.02194 2.06603 A17 1.87375 0.02277 0.02025 0.00000 0.02020 1.89395 A18 1.89068 -0.02279 -0.02262 0.00000 -0.02257 1.86811 A19 1.83293 -0.04048 0.01032 0.00000 0.01026 1.84319 A20 1.93025 0.05282 0.01535 0.00000 0.01546 1.94571 A21 1.93644 -0.04369 0.00318 0.00000 0.00315 1.93959 A22 1.82386 0.14850 0.03697 0.00000 0.03702 1.86088 A23 1.91012 -0.03857 -0.02179 0.00000 -0.02179 1.88834 A24 1.84201 -0.03692 -0.00690 0.00000 -0.00686 1.83515 A25 1.99063 0.05430 0.01165 0.00000 0.01165 2.00228 A26 1.95301 -0.07614 -0.02031 0.00000 -0.02036 1.93265 A27 2.10259 0.14473 0.00110 0.00000 0.00130 2.10389 A28 2.31968 -0.13975 -0.01626 0.00000 -0.01607 2.30361 A29 1.86009 -0.00413 0.01539 0.00000 0.01547 1.87555 A30 2.13937 0.01013 -0.01014 0.00000 -0.01004 2.12933 A31 1.97376 -0.01999 -0.01355 0.00000 -0.01362 1.96014 A32 2.16079 0.01343 0.02682 0.00000 0.02688 2.18767 A33 1.85230 -0.00679 -0.00915 0.00000 -0.00910 1.84320 A34 1.98670 0.01367 0.02361 0.00000 0.02365 2.01034 A35 2.41204 -0.00593 -0.00972 0.00000 -0.00973 2.40231 A36 2.30740 -0.00864 -0.00658 0.00000 -0.00655 2.30085 A37 1.88518 0.00999 0.01215 0.00000 0.01215 1.89732 A38 2.08711 0.00038 -0.00431 0.00000 -0.00430 2.08281 A39 2.25649 0.00158 0.00384 0.00000 0.00384 2.26033 A40 1.92790 0.00328 0.00357 0.00000 0.00357 1.93147 A41 2.09811 -0.00470 -0.00775 0.00000 -0.00775 2.09036 A42 1.98783 0.00187 -0.00085 0.00000 -0.00085 1.98698 A43 2.19070 -0.00326 0.00065 0.00000 0.00065 2.19136 A44 2.10368 0.00153 0.00050 0.00000 0.00050 2.10417 A45 2.05000 0.00134 -0.00055 0.00000 -0.00056 2.04945 A46 2.15341 -0.00468 -0.00359 0.00000 -0.00359 2.14983 A47 2.07973 0.00332 0.00414 0.00000 0.00413 2.08387 A48 2.04119 0.00006 0.00101 0.00000 0.00102 2.04220 A49 2.14010 0.00052 0.00227 0.00000 0.00228 2.14237 A50 2.07079 -0.00059 -0.00588 0.00000 -0.00588 2.06491 A51 1.98234 0.00599 0.00067 0.00000 0.00066 1.98300 A52 1.85328 0.02087 -0.00496 0.00000 -0.00498 1.84830 A53 2.21054 -0.01956 0.00104 0.00000 0.00106 2.21160 A54 2.21935 -0.00133 0.00393 0.00000 0.00393 2.22328 A55 1.92591 0.01859 0.00964 0.00000 0.00955 1.93546 A56 1.83016 -0.00793 -0.03329 0.00000 -0.03330 1.79687 A57 1.99555 -0.01563 -0.01203 0.00000 -0.01198 1.98357 A58 1.92413 0.02239 0.02811 0.00000 0.02808 1.95222 A59 1.88884 -0.00361 0.00144 0.00000 0.00149 1.89033 A60 1.89842 -0.01269 0.00660 0.00000 0.00679 1.90521 A61 1.79050 0.01632 0.02592 0.00000 0.02593 1.81644 A62 1.96067 -0.02375 0.00328 0.00000 0.00324 1.96391 A63 1.94201 0.01208 -0.00919 0.00000 -0.00920 1.93280 A64 2.00797 0.02486 -0.02270 0.00000 -0.02271 1.98526 A65 1.88931 -0.03461 -0.00268 0.00000 -0.00266 1.88666 A66 1.87297 0.00490 0.00488 0.00000 0.00491 1.87788 A67 1.95241 0.00826 0.06441 0.00000 0.06441 2.01682 A68 1.56238 -0.03810 0.02612 0.00000 0.02599 1.58838 A69 1.55398 0.02534 0.01199 0.00000 0.01200 1.56598 A70 1.58482 0.01497 -0.07997 0.00000 -0.07997 1.50485 A71 1.59540 0.00328 0.03861 0.00000 0.03866 1.63405 A72 1.99914 -0.00160 0.01008 0.00000 0.01006 2.00920 A73 1.95508 -0.00053 0.00309 0.00000 0.00322 1.95830 A74 1.90268 -0.00363 -0.07626 0.00000 -0.07618 1.82649 A75 1.85407 0.00319 0.00824 0.00000 0.00828 1.86236 A76 1.86593 0.00515 0.02779 0.00000 0.02770 1.89363 A77 1.88152 -0.00229 0.03039 0.00000 0.03063 1.91215 A78 1.97316 -0.00041 0.00428 0.00000 0.00429 1.97745 A79 1.86582 0.00219 0.00316 0.00000 0.00315 1.86898 A80 1.96376 -0.00160 -0.01158 0.00000 -0.01157 1.95219 A81 1.87215 0.00177 0.00604 0.00000 0.00604 1.87819 A82 1.87258 -0.00192 0.00792 0.00000 0.00794 1.88051 A83 1.91413 0.00019 -0.00983 0.00000 -0.00983 1.90430 A84 2.00922 -0.00515 0.00910 0.00000 0.00909 2.01831 A85 1.79956 -0.00245 -0.05572 0.00000 -0.05571 1.74386 A86 2.01627 0.00273 0.01240 0.00000 0.01243 2.02870 A87 1.87334 0.00499 0.01174 0.00000 0.01164 1.88498 A88 1.88370 -0.00077 -0.00919 0.00000 -0.00917 1.87453 A89 1.87014 0.00143 0.03280 0.00000 0.03287 1.90300 A90 1.87531 -0.00168 -0.01191 0.00000 -0.01191 1.86340 A91 1.84011 0.00054 0.00681 0.00000 0.00683 1.84694 A92 1.67325 0.00213 0.00763 0.00000 0.00764 1.68088 A93 2.16528 -0.00178 -0.00330 0.00000 -0.00330 2.16199 A94 1.94722 -0.00183 -0.00806 0.00000 -0.00806 1.93915 A95 1.89433 0.00355 0.01143 0.00000 0.01144 1.90578 A96 2.10253 -0.00125 -0.00448 0.00000 -0.00448 2.09805 A97 1.89309 -0.00011 0.00090 0.00000 0.00090 1.89400 A98 1.91102 0.00059 0.00450 0.00000 0.00450 1.91552 A99 1.95141 -0.00143 -0.00869 0.00000 -0.00869 1.94272 A100 1.89382 0.00017 -0.00032 0.00000 -0.00032 1.89350 A101 1.91813 0.00033 0.00080 0.00000 0.00080 1.91893 A102 1.89558 0.00049 0.00300 0.00000 0.00300 1.89859 A103 2.02931 0.00993 0.01487 0.00000 0.01487 2.04417 A104 1.94030 -0.00156 -0.01095 0.00000 -0.01094 1.92936 A105 1.87891 -0.00084 -0.00472 0.00000 -0.00471 1.87420 A106 1.91248 0.00336 0.01733 0.00000 0.01733 1.92981 A107 1.91136 -0.00001 -0.00655 0.00000 -0.00653 1.90483 A108 1.90900 0.00035 0.00429 0.00000 0.00428 1.91329 A109 1.91147 -0.00134 0.00032 0.00000 0.00033 1.91180 A110 3.14938 0.02862 0.05060 0.00000 0.05065 3.20003 A111 3.18022 0.01825 -0.04137 0.00000 -0.04131 3.13891 A112 2.85986 0.00084 0.01947 0.00000 0.01955 2.87941 A113 3.09889 -0.01721 0.00357 0.00000 0.00355 3.10243 D1 0.18508 -0.00895 0.00709 0.00000 0.00692 0.19200 D2 2.60899 -0.02041 -0.05088 0.00000 -0.05091 2.55808 D3 -1.84106 -0.01121 -0.04398 0.00000 -0.04379 -1.88485 D4 -0.73066 -0.01222 -0.08810 0.00000 -0.08800 -0.81866 D5 -3.13409 0.03470 -0.02490 0.00000 -0.02481 3.12429 D6 1.29897 -0.01983 -0.03463 0.00000 -0.03483 1.26415 D7 0.67682 -0.04109 -0.08199 0.00000 -0.08208 0.59474 D8 -1.43287 0.02768 -0.04668 0.00000 -0.04654 -1.47941 D9 2.82644 -0.03763 -0.06526 0.00000 -0.06530 2.76114 D10 3.13812 0.02899 0.01730 0.00000 0.01729 -3.12777 D11 -1.10262 0.00003 0.02697 0.00000 0.02694 -1.07568 D12 1.03909 0.03468 0.02791 0.00000 0.02792 1.06702 D13 -1.01072 0.02981 0.02598 0.00000 0.02596 -0.98476 D14 1.03172 0.00084 0.03565 0.00000 0.03561 1.06734 D15 -3.10974 0.03549 0.03659 0.00000 0.03659 -3.07315 D16 1.05456 -0.00843 0.02360 0.00000 0.02363 1.07820 D17 3.09700 -0.03739 0.03327 0.00000 0.03329 3.13029 D18 -1.04446 -0.00274 0.03421 0.00000 0.03426 -1.01020 D19 2.45271 0.14749 -0.00509 0.00000 -0.00505 2.44766 D20 -1.81126 0.06065 -0.00478 0.00000 -0.00468 -1.81594 D21 0.19847 0.02574 -0.01649 0.00000 -0.01641 0.18206 D22 -0.56774 -0.02700 0.05505 0.00000 0.05507 -0.51267 D23 -2.63945 -0.05832 0.03623 0.00000 0.03626 -2.60320 D24 1.56610 -0.02878 0.05555 0.00000 0.05562 1.62172 D25 -2.63667 0.00178 0.04995 0.00000 0.04994 -2.58673 D26 1.57480 -0.02954 0.03113 0.00000 0.03113 1.60593 D27 -0.50283 0.00001 0.05045 0.00000 0.05050 -0.45234 D28 1.64856 0.00557 0.03213 0.00000 0.03212 1.68068 D29 -0.42315 -0.02575 0.01331 0.00000 0.01330 -0.40984 D30 -2.50078 0.00380 0.03263 0.00000 0.03267 -2.46811 D31 2.31763 0.00142 0.02617 0.00000 0.02619 2.34382 D32 -1.98835 0.01751 0.03978 0.00000 0.03972 -1.94863 D33 0.10584 -0.00853 0.02491 0.00000 0.02497 0.13081 D34 0.72730 0.06818 0.00125 0.00000 0.00140 0.72870 D35 -2.36407 0.04116 -0.06876 0.00000 -0.06876 -2.43283 D36 2.77073 0.06909 0.01859 0.00000 0.01867 2.78940 D37 -0.32064 0.04207 -0.05142 0.00000 -0.05149 -0.37213 D38 -1.33788 0.06454 0.01623 0.00000 0.01622 -1.32167 D39 1.85393 0.03751 -0.05379 0.00000 -0.05394 1.79999 D40 -0.36781 -0.01318 -0.02250 0.00000 -0.02255 -0.39036 D41 -2.53392 -0.04085 -0.01370 0.00000 -0.01369 -2.54761 D42 1.64886 -0.03922 -0.01574 0.00000 -0.01574 1.63312 D43 -2.54852 0.03483 -0.01797 0.00000 -0.01801 -2.56653 D44 1.56857 0.00715 -0.00917 0.00000 -0.00916 1.55941 D45 -0.53184 0.00879 -0.01121 0.00000 -0.01120 -0.54305 D46 1.64531 0.10080 -0.00214 0.00000 -0.00221 1.64310 D47 -0.52079 0.07312 0.00666 0.00000 0.00664 -0.51415 D48 -2.62120 0.07476 0.00462 0.00000 0.00459 -2.61660 D49 -0.08684 -0.00436 -0.03513 0.00000 -0.03490 -0.12174 D50 -3.08759 -0.03223 -0.06388 0.00000 -0.06370 3.13189 D51 3.01638 0.01134 0.01896 0.00000 0.01901 3.03539 D52 0.01563 -0.01653 -0.00978 0.00000 -0.00979 0.00583 D53 3.07897 0.02390 0.06370 0.00000 0.06380 -3.14042 D54 -0.05803 0.02822 0.05824 0.00000 0.05827 0.00024 D55 -0.01747 -0.00430 0.00060 0.00000 0.00064 -0.01683 D56 3.12872 0.00002 -0.00487 0.00000 -0.00489 3.12383 D57 -0.00670 0.02985 0.01458 0.00000 0.01459 0.00789 D58 2.91564 0.03185 0.02946 0.00000 0.02949 2.94513 D59 -3.00545 0.00194 -0.01188 0.00000 -0.01176 -3.01721 D60 -0.08311 0.00393 0.00299 0.00000 0.00315 -0.07996 D61 3.04387 -0.00779 0.00554 0.00000 0.00560 3.04947 D62 -0.00479 -0.03103 -0.01369 0.00000 -0.01360 -0.01840 D63 0.20539 -0.01454 -0.02133 0.00000 -0.02147 0.18393 D64 -2.84327 -0.03778 -0.04056 0.00000 -0.04067 -2.88394 D65 0.84775 0.03575 -0.00587 0.00000 -0.00609 0.84167 D66 -2.34560 0.01416 0.00871 0.00000 0.00864 -2.33696 D67 -2.61268 0.04024 0.01853 0.00000 0.01844 -2.59424 D68 0.47715 0.01865 0.03312 0.00000 0.03317 0.51032 D69 -2.00539 0.00550 0.00221 0.00000 0.00233 -2.00306 D70 -0.04689 0.00820 -0.00935 0.00000 -0.00892 -0.05581 D71 1.96863 -0.00025 -0.01978 0.00000 -0.01964 1.94899 D72 0.62659 0.02140 0.06344 0.00000 0.06324 0.68983 D73 2.58509 0.02410 0.05189 0.00000 0.05198 2.63707 D74 -1.68258 0.01565 0.04146 0.00000 0.04126 -1.64131 D75 -0.04892 -0.01777 -0.02080 0.00000 -0.02079 -0.06972 D76 3.13302 -0.02213 -0.01158 0.00000 -0.01158 3.12144 D77 2.99102 0.00798 0.00073 0.00000 0.00074 2.99176 D78 -0.11022 0.00361 0.00995 0.00000 0.00995 -0.10026 D79 0.01394 0.02187 0.00805 0.00000 0.00795 0.02190 D80 -3.13228 0.01746 0.01355 0.00000 0.01352 -3.11876 D81 -3.04853 0.00274 -0.00811 0.00000 -0.00817 -3.05669 D82 0.08844 -0.00168 -0.00260 0.00000 -0.00260 0.08584 D83 -3.11684 -0.00042 -0.00255 0.00000 -0.00256 -3.11940 D84 0.07216 -0.00389 -0.01055 0.00000 -0.01056 0.06161 D85 0.06089 -0.00447 0.00535 0.00000 0.00536 0.06625 D86 -3.03329 -0.00794 -0.00265 0.00000 -0.00264 -3.03593 D87 -3.12671 0.00177 0.00402 0.00000 0.00403 -3.12268 D88 0.00609 0.00074 0.00302 0.00000 0.00302 0.00911 D89 0.06520 -0.00191 -0.00444 0.00000 -0.00443 0.06077 D90 -3.08518 -0.00294 -0.00544 0.00000 -0.00544 -3.09062 D91 -3.02787 -0.00083 -0.00558 0.00000 -0.00558 -3.03345 D92 -0.15562 -0.00095 -0.01725 0.00000 -0.01725 -0.17287 D93 0.12214 0.00019 -0.00458 0.00000 -0.00457 0.11756 D94 2.99438 0.00007 -0.01624 0.00000 -0.01624 2.97814 D95 -0.04285 0.00186 0.00546 0.00000 0.00547 -0.03738 D96 3.08980 0.00080 0.00441 0.00000 0.00442 3.09423 D97 3.13186 -0.00674 0.00073 0.00000 0.00078 3.13264 D98 -0.00419 -0.00157 -0.00587 0.00000 -0.00589 -0.01008 D99 0.46911 0.03697 0.00774 0.00000 0.00771 0.47683 D100 2.60349 0.03281 0.01661 0.00000 0.01664 2.62014 D101 -1.58532 0.02999 0.00654 0.00000 0.00653 -1.57878 D102 -1.60380 0.00823 0.00178 0.00000 0.00172 -1.60208 D103 0.53058 0.00406 0.01066 0.00000 0.01065 0.54123 D104 2.62496 0.00124 0.00059 0.00000 0.00054 2.62550 D105 2.61093 0.00715 -0.02150 0.00000 -0.02150 2.58943 D106 -1.53787 0.00298 -0.01262 0.00000 -0.01257 -1.55045 D107 0.55650 0.00016 -0.02270 0.00000 -0.02268 0.53382 D108 -1.60791 -0.01457 0.12641 0.00000 0.12644 -1.48147 D109 0.54604 -0.00401 0.13165 0.00000 0.13164 0.67768 D110 2.63658 0.01352 0.17056 0.00000 0.17055 2.80713 D111 1.54058 -0.00102 0.04760 0.00000 0.04760 1.58818 D112 -0.79975 0.00199 0.05512 0.00000 0.05511 -0.74464 D113 -2.73873 -0.00260 0.03879 0.00000 0.03880 -2.69994 D114 0.13544 -0.00088 -0.02860 0.00000 -0.02870 0.10675 D115 2.24852 0.00176 -0.00734 0.00000 -0.00737 2.24115 D116 -1.95384 -0.00380 -0.01636 0.00000 -0.01626 -1.97010 D117 2.99530 -0.00143 -0.01120 0.00000 -0.01125 2.98405 D118 -1.17481 0.00120 0.01007 0.00000 0.01008 -1.16473 D119 0.90601 -0.00436 0.00104 0.00000 0.00118 0.90720 D120 -2.71387 0.00616 -0.02257 0.00000 -0.02251 -2.73638 D121 -0.67236 0.00351 -0.00810 0.00000 -0.00802 -0.68038 D122 1.42408 0.00103 -0.01337 0.00000 -0.01327 1.41081 D123 -0.62178 -0.00003 0.00816 0.00000 0.00820 -0.61358 D124 1.41972 -0.00267 0.02263 0.00000 0.02270 1.44242 D125 -2.76702 -0.00515 0.01736 0.00000 0.01745 -2.74958 D126 1.47010 -0.00037 -0.01251 0.00000 -0.01270 1.45740 D127 -2.77158 -0.00301 0.00196 0.00000 0.00179 -2.76979 D128 -0.67513 -0.00549 -0.00332 0.00000 -0.00346 -0.67860 D129 -2.87233 -0.00087 0.01294 0.00000 0.01301 -2.85932 D130 -0.81623 0.00247 0.02491 0.00000 0.02496 -0.79127 D131 1.28606 0.00319 0.00809 0.00000 0.00811 1.29418 D132 0.55099 -0.00171 -0.00653 0.00000 -0.00654 0.54445 D133 2.60709 0.00163 0.00543 0.00000 0.00541 2.61250 D134 -1.57380 0.00235 -0.01138 0.00000 -0.01144 -1.58524 D135 -2.94658 -0.02097 -0.00002 0.00000 -0.00005 -2.94662 D136 -0.91232 -0.01904 -0.01670 0.00000 -0.01690 -0.92922 D137 1.12155 -0.01754 -0.00732 0.00000 -0.00733 1.11423 D138 0.23772 -0.00376 -0.00360 0.00000 -0.00359 0.23413 D139 2.27198 -0.00184 -0.02028 0.00000 -0.02045 2.25153 D140 -1.97734 -0.00033 -0.01089 0.00000 -0.01087 -1.98821 D141 -1.87170 0.00130 0.01680 0.00000 0.01679 -1.85491 D142 0.07244 -0.00006 0.00500 0.00000 0.00500 0.07745 D143 2.51856 -0.00089 0.00373 0.00000 0.00374 2.52230 D144 2.35734 -0.00052 0.00065 0.00000 0.00065 2.35800 D145 -1.86210 -0.00004 0.00337 0.00000 0.00337 -1.85873 D146 0.23952 0.00005 0.00453 0.00000 0.00453 0.24406 D147 0.80205 0.00077 0.00061 0.00000 0.00063 0.80268 D148 2.89547 -0.00069 -0.01652 0.00000 -0.01653 2.87894 D149 -1.31019 -0.00089 -0.00912 0.00000 -0.00912 -1.31931 Item Value Threshold Converged? Maximum Force 0.239364 0.000450 NO RMS Force 0.033306 0.000300 NO Maximum Displacement 0.782632 0.001800 NO RMS Displacement 0.166306 0.001200 NO Predicted change in Energy=-2.097811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:57:36 2025, MaxMem= 4026531840 cpu: 1.1 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.157486 14.415518 -0.801585 2 8 0 21.194411 14.140699 -1.825548 3 8 0 20.125366 13.734606 0.577697 4 8 0 20.034565 16.038590 -0.442785 5 6 0 20.717310 17.011803 -1.279034 6 1 0 20.717316 16.657670 -2.313258 7 1 0 21.754594 17.113457 -0.939707 8 6 0 20.104521 18.401571 -1.164732 9 1 0 20.688531 19.035345 -1.843563 10 8 0 18.702679 18.410173 -1.608139 11 6 0 17.910500 19.219636 -0.786799 12 1 0 17.255948 19.863027 -1.380861 13 7 0 16.981515 18.296296 -0.037647 14 6 0 17.435146 17.128075 0.468443 15 1 0 18.438454 16.761727 0.262851 16 7 0 16.486551 16.452285 1.103511 17 6 0 15.338551 17.227560 0.994675 18 6 0 13.990816 16.988221 1.385353 19 8 0 13.481889 15.972489 1.875951 20 7 0 13.177452 18.104834 1.082143 21 1 0 12.208097 17.993641 1.359912 22 6 0 13.594064 19.248428 0.427494 23 7 0 12.678469 20.230102 0.242065 24 1 0 12.960653 21.019979 -0.319256 25 1 0 11.696587 20.101212 0.425975 26 7 0 14.825021 19.422804 -0.005241 27 6 0 15.652142 18.399270 0.291160 28 6 0 20.107942 19.099687 0.227262 29 1 0 20.071424 18.358803 1.037075 30 6 0 18.832800 19.964812 0.183076 31 1 0 18.372714 20.120782 1.161898 32 1 0 19.102174 20.946824 -0.215849 33 8 0 21.214341 19.924716 0.437274 34 78 0 16.972375 14.508487 1.594380 35 7 0 18.803589 15.127963 2.389469 36 7 0 15.108218 13.871036 0.872653 37 7 0 17.772231 12.571236 1.624671 38 1 0 17.234801 11.863858 1.123193 39 1 0 18.675354 12.737764 1.089970 40 1 0 17.995658 12.189482 2.544964 41 1 0 14.854257 12.932914 1.183763 42 1 0 14.396300 14.528605 1.244229 43 1 0 15.072101 13.880954 -0.148160 44 1 0 18.938791 16.140045 2.429944 45 1 0 18.953084 14.773846 3.335339 46 1 0 19.535469 14.715043 1.734127 47 15 0 22.618973 19.141377 1.016642 48 8 0 23.416007 18.733710 -0.188899 49 8 0 22.146585 18.180905 2.073237 50 8 0 23.276235 20.462178 1.741856 51 6 0 24.394716 21.116897 1.157334 52 1 0 24.218845 22.200101 1.186065 53 1 0 25.300146 20.895400 1.738761 54 1 0 24.550828 20.791573 0.125101 55 8 0 18.627808 14.122142 -1.375087 56 6 0 18.301253 14.652006 -2.665876 57 1 0 19.105642 14.447985 -3.379558 58 1 0 17.387176 14.152452 -3.002827 59 1 0 18.127430 15.733915 -2.605846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1197354 0.0701652 0.0530510 Leave Link 202 at Mon Dec 8 19:57:36 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4794.9309577496 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:57:37 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= 19306 NPrTT= 120500 LenC2= 15650 LenP2D= 52180. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.14D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:57:37 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:57:37 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.074991 -0.074180 -0.140270 Rot= 0.999995 0.000729 0.002795 -0.001138 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.227072 0.222641 0.215391 Rot= 0.999981 -0.001544 -0.004799 0.003547 Ang= -0.71 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.19D-01 Max alpha theta= 7.908 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 19:57:38 2025, MaxMem= 4026531840 cpu: 10.2 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.48648065663 DIIS: error= 1.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.48648065663 IErMin= 1 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 2.94D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 69.704 Goal= None Shift= 0.000 GapD= 69.704 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.31D-05 MaxDP=6.60D-03 OVMax= 6.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.30D-05 CP: 1.00D+00 E= -2465.48657496457 Delta-E= -0.000094307937 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.48657496457 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.94D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: 0.502D+00 0.498D+00 Coeff-En: 0.370D+00 0.630D+00 Coeff: 0.500D+00 0.500D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=5.77D-03 DE=-9.43D-05 OVMax= 4.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 7.36D-01 E= -2465.48677201744 Delta-E= -0.000197052871 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.48677201744 IErMin= 3 ErrMin= 4.73D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 2.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: 0.427D-01 0.287D+00 0.670D+00 Coeff-En: 0.000D+00 0.146D+00 0.854D+00 Coeff: 0.424D-01 0.286D+00 0.671D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.16D-03 DE=-1.97D-04 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.20D-06 CP: 1.00D+00 8.25D-01 7.45D-01 E= -2465.48680391459 Delta-E= -0.000031897155 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.48680391459 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 4.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.687D-02 0.144D+00 0.406D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.323D-01 0.968D+00 Coeff: -0.686D-02 0.144D+00 0.405D+00 0.457D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=3.58D-04 DE=-3.19D-05 OVMax= 4.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 8.28D-01 7.79D-01 5.53D-01 E= -2465.48680862492 Delta-E= -0.000004710329 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.48680862492 IErMin= 5 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02 0.564D-01 0.164D+00 0.235D+00 0.552D+00 Coeff: -0.647D-02 0.564D-01 0.164D+00 0.235D+00 0.552D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=8.07D-05 DE=-4.71D-06 OVMax= 6.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 8.30D-01 7.73D-01 5.58D-01 6.03D-01 E= -2465.48680880546 Delta-E= -0.000000180536 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.48680880546 IErMin= 6 ErrMin= 4.67D-06 ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.148D-01 0.432D-01 0.692D-01 0.255D+00 0.620D+00 Coeff: -0.231D-02 0.148D-01 0.432D-01 0.692D-01 0.255D+00 0.620D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.86D-05 DE=-1.81D-07 OVMax= 3.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 8.30D-01 7.74D-01 5.63D-01 6.71D-01 CP: 7.85D-01 E= -2465.48680881476 Delta-E= -0.000000009300 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.48680881476 IErMin= 7 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-03 0.291D-02 0.841D-02 0.161D-01 0.983D-01 0.404D+00 Coeff-Com: 0.471D+00 Coeff: -0.679D-03 0.291D-02 0.841D-02 0.161D-01 0.983D-01 0.404D+00 Coeff: 0.471D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=9.41D-06 DE=-9.30D-09 OVMax= 1.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 8.30D-01 7.74D-01 5.65D-01 6.79D-01 CP: 8.33D-01 5.47D-01 E= -2465.48680881840 Delta-E= -0.000000003640 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.48680881840 IErMin= 8 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04-0.857D-03-0.244D-02-0.239D-02 0.136D-01 0.129D+00 Coeff-Com: 0.266D+00 0.598D+00 Coeff: -0.170D-04-0.857D-03-0.244D-02-0.239D-02 0.136D-01 0.129D+00 Coeff: 0.266D+00 0.598D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=2.66D-06 DE=-3.64D-09 OVMax= 6.55D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 1.00D+00 8.30D-01 7.74D-01 5.64D-01 6.81D-01 CP: 8.51D-01 6.25D-01 7.05D-01 E= -2465.48680881873 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.48680881873 IErMin= 9 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-04-0.736D-03-0.208D-02-0.262D-02 0.161D-03 0.440D-01 Coeff-Com: 0.121D+00 0.359D+00 0.481D+00 Coeff: 0.411D-04-0.736D-03-0.208D-02-0.262D-02 0.161D-03 0.440D-01 Coeff: 0.121D+00 0.359D+00 0.481D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.07D-06 DE=-3.36D-10 OVMax= 3.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 8.30D-01 7.74D-01 5.65D-01 6.81D-01 CP: 8.53D-01 6.31D-01 7.82D-01 6.03D-01 E= -2465.48680881899 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.48680881899 IErMin=10 ErrMin= 5.95D-08 ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 5.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.337D-03-0.935D-03-0.125D-02-0.185D-02 0.894D-02 Coeff-Com: 0.374D-01 0.135D+00 0.288D+00 0.535D+00 Coeff: 0.275D-04-0.337D-03-0.935D-03-0.125D-02-0.185D-02 0.894D-02 Coeff: 0.374D-01 0.135D+00 0.288D+00 0.535D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=3.40D-07 DE=-2.56D-10 OVMax= 9.46D-07 SCF Done: E(RB3LYP) = -2465.48680882 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0386 KE= 2.373774368595D+03 PE=-1.535901894123D+04 EE= 5.724826806063D+03 Leave Link 502 at Mon Dec 8 19:58:07 2025, MaxMem= 4026531840 cpu: 709.8 elap: 29.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:58:07 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= 19306 NPrTT= 120500 LenC2= 15650 LenP2D= 52180. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:58:08 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:58:08 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:58:18 2025, MaxMem= 4026531840 cpu: 232.4 elap: 9.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.22960213D+01-1.86136397D+00 6.84008537D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002943956 -0.000977109 0.006571267 2 8 -0.001000077 0.001263074 -0.001145038 3 8 -0.005573580 -0.003211840 -0.002281909 4 8 -0.000155937 0.001795359 -0.003847583 5 6 0.003187181 -0.000202788 0.005176455 6 1 -0.000738088 0.001919324 -0.000156448 7 1 0.000599906 -0.000505687 -0.001752512 8 6 0.000739782 0.001883986 0.001478269 9 1 -0.001743851 0.000970295 -0.000417382 10 8 0.000878233 0.001962555 -0.001082709 11 6 0.000880148 -0.000653687 0.000129300 12 1 -0.000343623 -0.000636318 -0.000122995 13 7 0.000995736 0.001929144 0.001758973 14 6 0.000830260 -0.001370802 -0.002277639 15 1 -0.000080627 -0.000647106 0.000418406 16 7 0.000600879 -0.001084053 0.000651960 17 6 -0.001307560 0.000838463 0.001094772 18 6 0.000527291 0.000835403 -0.002438930 19 8 -0.001108317 -0.000198869 0.001091506 20 7 0.000279784 0.000292097 0.000400192 21 1 -0.000060311 0.000189433 0.000076498 22 6 0.000439016 -0.000945627 -0.000275171 23 7 -0.000280670 0.000329459 0.000663072 24 1 0.000191118 0.000332639 -0.000067303 25 1 -0.000505592 -0.000202957 -0.000397102 26 7 0.000315171 -0.000558723 0.000266566 27 6 0.000449810 -0.000554265 0.001567439 28 6 0.000869527 0.000126290 0.002005583 29 1 -0.001420220 -0.001323374 -0.001137116 30 6 -0.000516142 -0.001174130 -0.002182113 31 1 0.000276266 -0.000043299 0.000634404 32 1 -0.000042673 -0.000335869 -0.002479030 33 8 -0.002622617 0.001300849 -0.002124381 34 78 0.001576658 0.000219433 -0.000121131 35 7 -0.003068722 0.000454113 -0.001511329 36 7 0.000266609 -0.000965604 0.000065818 37 7 0.006666431 0.003075974 -0.002884396 38 1 -0.000400346 0.000628528 -0.000165625 39 1 -0.000905636 0.000155496 0.003730335 40 1 0.000705095 0.000034553 -0.000141176 41 1 -0.000049664 0.000095885 -0.000228324 42 1 -0.000360137 0.000164765 -0.000073863 43 1 0.000119527 0.000014273 -0.000026318 44 1 0.000388111 -0.000139532 0.000222548 45 1 0.000337017 0.000602644 0.000081881 46 1 0.001326192 -0.000901782 0.000483685 47 15 0.000526439 -0.004117592 0.005925385 48 8 -0.000091170 -0.000910042 -0.000675169 49 8 -0.000851740 0.001226478 -0.002270771 50 8 0.000104119 0.000076589 -0.000614509 51 6 -0.000321943 -0.000026781 -0.000297814 52 1 -0.000075001 -0.000104086 -0.000065318 53 1 -0.000096433 0.000025424 -0.000040986 54 1 0.000214124 -0.000045572 0.000019161 55 8 -0.004385711 -0.000012486 -0.001678712 56 6 0.000797184 -0.001320635 0.000841112 57 1 0.000058931 0.000186381 -0.000011690 58 1 -0.000204286 0.000303763 0.000162989 59 1 0.000220174 -0.000062057 -0.000525081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006666431 RMS 0.001580866 Leave Link 716 at Mon Dec 8 19:58:18 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 0.033727878 RMS 0.005389241 Search for a local minimum. Step number 72 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53892D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 71 69 72 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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= 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 ITU= 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00094 0.00116 0.00189 0.00260 Eigenvalues --- 0.00391 0.00601 0.00678 0.00725 0.01026 Eigenvalues --- 0.01255 0.01355 0.01527 0.01558 0.01654 Eigenvalues --- 0.01829 0.01872 0.01956 0.02060 0.02185 Eigenvalues --- 0.02309 0.02386 0.02424 0.02689 0.02855 Eigenvalues --- 0.02999 0.03114 0.03276 0.03408 0.03478 Eigenvalues --- 0.03591 0.03664 0.03889 0.04007 0.04217 Eigenvalues --- 0.04613 0.04676 0.04872 0.05216 0.05585 Eigenvalues --- 0.05715 0.05877 0.06063 0.06504 0.06569 Eigenvalues --- 0.06858 0.07017 0.07327 0.08194 0.08418 Eigenvalues --- 0.09104 0.09712 0.09880 0.09952 0.10170 Eigenvalues --- 0.10463 0.10902 0.11568 0.11943 0.12655 Eigenvalues --- 0.13082 0.13346 0.13866 0.14368 0.15001 Eigenvalues --- 0.15155 0.15245 0.15304 0.15485 0.15692 Eigenvalues --- 0.15802 0.15810 0.15936 0.15969 0.15989 Eigenvalues --- 0.15993 0.16008 0.16024 0.16050 0.16132 Eigenvalues --- 0.16262 0.16582 0.16720 0.16804 0.17101 Eigenvalues --- 0.17181 0.17758 0.18125 0.19157 0.20287 Eigenvalues --- 0.20633 0.21047 0.21231 0.21838 0.22478 Eigenvalues --- 0.23348 0.23651 0.23845 0.24320 0.24528 Eigenvalues --- 0.24963 0.25119 0.25173 0.25253 0.25615 Eigenvalues --- 0.26174 0.27451 0.28416 0.28546 0.29331 Eigenvalues --- 0.30699 0.31332 0.32376 0.32649 0.33456 Eigenvalues --- 0.33947 0.34015 0.34181 0.34244 0.34315 Eigenvalues --- 0.34361 0.34406 0.34436 0.34472 0.34597 Eigenvalues --- 0.34662 0.34763 0.34807 0.35059 0.35700 Eigenvalues --- 0.36337 0.36711 0.37013 0.38604 0.39554 Eigenvalues --- 0.40383 0.41315 0.42468 0.42739 0.43161 Eigenvalues --- 0.43371 0.43422 0.43521 0.43574 0.43746 Eigenvalues --- 0.43936 0.43970 0.44303 0.44533 0.45582 Eigenvalues --- 0.47211 0.48583 0.48641 0.49758 0.50787 Eigenvalues --- 0.53323 0.54220 0.55930 0.58915 0.60996 Eigenvalues --- 0.62621 0.65144 0.65979 0.66888 0.67838 Eigenvalues --- 0.77749 0.87898 0.97441 1.88481 5.55618 Eigenvalues --- 39.35492 RFO step: Lambda=-1.13455391D-02 EMin= 1.16574965D-04 Quartic linear search produced a step of 0.02026. Iteration 1 RMS(Cart)= 0.25114302 RMS(Int)= 0.01927703 Iteration 2 RMS(Cart)= 0.10298693 RMS(Int)= 0.00326545 Iteration 3 RMS(Cart)= 0.00575224 RMS(Int)= 0.00022931 Iteration 4 RMS(Cart)= 0.00003253 RMS(Int)= 0.00022915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022915 ITry= 1 IFail=0 DXMaxC= 2.05D+00 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 2.80243 -0.00014 0.00001 0.00494 0.00494 2.80738 R2 2.90741 -0.00051 0.00008 -0.02074 -0.02066 2.88675 R3 3.14979 0.00279 -0.00008 -0.01204 -0.01212 3.13766 R4 3.13654 0.00382 -0.00014 0.03246 0.03232 3.16886 R5 2.74667 0.00369 -0.00014 -0.02587 -0.02602 2.72066 R6 2.06580 -0.00047 0.00003 0.00180 0.00184 2.06764 R7 2.07133 -0.00002 0.00019 -0.00423 -0.00404 2.06729 R8 2.87836 -0.00106 -0.00018 -0.00398 -0.00416 2.87420 R9 2.07315 -0.00011 0.00005 -0.00244 -0.00239 2.07076 R10 2.77850 -0.00914 0.00001 -0.00095 -0.00093 2.77758 R11 2.94278 -0.00245 -0.00008 0.00334 0.00333 2.94610 R12 2.64385 -0.00649 -0.00001 -0.00500 -0.00504 2.63880 R13 2.06603 -0.00010 0.00001 -0.00229 -0.00228 2.06376 R14 2.85142 -0.00549 0.00009 0.00322 0.00331 2.85473 R15 2.89479 -0.00303 0.00009 -0.03093 -0.03085 2.86394 R16 2.55403 -0.00758 -0.00002 0.00476 0.00474 2.55877 R17 2.59516 0.00041 0.00005 -0.00324 -0.00317 2.59199 R18 2.05547 0.00006 -0.00003 -0.00086 -0.00089 2.05458 R19 2.50689 -0.01147 -0.00014 0.00548 0.00532 2.51221 R20 2.62584 0.00621 -0.00006 0.00910 0.00903 2.63487 R21 3.89821 -0.00185 -0.00023 -0.00032 -0.00054 3.89767 R22 2.68999 -0.00002 0.00001 -0.00181 -0.00178 2.68821 R23 2.64978 0.00737 0.00008 -0.00207 -0.00194 2.64784 R24 2.33854 0.00105 -0.00005 0.00603 0.00598 2.34451 R25 2.67269 0.00048 0.00004 -0.00431 -0.00430 2.66840 R26 1.91709 0.00006 0.00000 0.00040 0.00040 1.91749 R27 2.61161 0.00022 0.00004 -0.00370 -0.00369 2.60792 R28 2.56083 0.00071 -0.00002 0.00065 0.00062 2.56145 R29 2.48764 0.00011 0.00001 0.00146 0.00146 2.48910 R30 1.90724 0.00035 -0.00000 0.00101 0.00101 1.90824 R31 1.90340 0.00045 -0.00001 0.00135 0.00134 1.90474 R32 2.54910 -0.00125 0.00001 -0.00287 -0.00284 2.54626 R33 2.07529 0.00010 -0.00002 0.00005 0.00004 2.07533 R34 2.91311 0.00291 -0.00024 -0.00801 -0.00827 2.90484 R35 2.63811 -0.00409 -0.00009 -0.01835 -0.01845 2.61967 R36 2.06499 0.00045 0.00002 0.00177 0.00179 2.06678 R37 2.06668 0.00059 0.00004 0.00441 0.00445 2.07113 R38 3.23042 0.00197 0.00005 0.01646 0.01651 3.24694 R39 3.95005 -0.00116 0.00019 0.01329 0.01348 3.96353 R40 3.96497 0.00032 0.00011 -0.00679 -0.00668 3.95829 R41 3.96105 -0.00125 0.00004 0.00340 0.00343 3.96448 R42 1.93106 -0.00008 0.00003 0.00141 0.00144 1.93251 R43 1.92939 -0.00008 -0.00002 -0.00014 -0.00015 1.92924 R44 2.01380 0.00096 0.00009 -0.03481 -0.03472 1.97908 R45 1.92841 -0.00015 0.00000 -0.00137 -0.00137 1.92704 R46 1.96140 0.00033 0.00005 0.00353 0.00358 1.96497 R47 1.93036 0.00002 -0.00001 0.00113 0.00112 1.93148 R48 1.92780 -0.00014 -0.00000 0.00087 0.00087 1.92866 R49 2.00816 -0.00262 -0.00014 -0.02879 -0.02893 1.97923 R50 1.92955 0.00001 -0.00001 0.00016 0.00015 1.92971 R51 2.83760 0.00074 0.00002 0.00597 0.00599 2.84359 R52 2.84217 -0.00211 0.00013 -0.00467 -0.00455 2.83762 R53 3.10654 -0.00057 -0.00005 -0.00291 -0.00297 3.10358 R54 2.68668 -0.00013 0.00003 0.00195 0.00199 2.68867 R55 2.07447 -0.00009 -0.00000 -0.00104 -0.00104 2.07343 R56 2.07605 -0.00010 -0.00000 -0.00088 -0.00089 2.07517 R57 2.06639 0.00003 0.00000 -0.00003 -0.00003 2.06636 R58 2.70800 -0.00095 -0.00004 -0.00648 -0.00651 2.70149 R59 2.06837 0.00002 -0.00000 0.00081 0.00081 2.06918 R60 2.06891 -0.00002 -0.00000 0.00118 0.00118 2.07009 R61 2.07384 -0.00012 0.00007 -0.00145 -0.00138 2.07246 A1 2.15506 0.00302 0.00020 0.00516 0.00528 2.16034 A2 1.96130 -0.00075 0.00001 -0.01654 -0.01638 1.94492 A3 1.95311 -0.00193 0.00003 -0.02474 -0.02464 1.92847 A4 1.80950 0.00698 0.00008 0.00492 0.00487 1.81437 A5 1.78472 -0.00611 0.00011 0.00071 0.00062 1.78534 A6 1.75029 -0.00228 -0.00058 0.04095 0.04040 1.79069 A7 2.08693 0.01354 -0.00018 0.05083 0.05065 2.13758 A8 1.90436 0.00452 0.00009 0.00968 0.00957 1.91393 A9 1.90552 0.00938 0.00016 0.04560 0.04570 1.95122 A10 1.95928 -0.01944 -0.00021 -0.01555 -0.01586 1.94341 A11 1.89961 -0.00202 0.00005 -0.03754 -0.03762 1.86199 A12 1.94612 -0.00113 -0.00001 -0.01425 -0.01433 1.93179 A13 1.84718 0.00942 -0.00006 0.01241 0.01226 1.85943 A14 1.84056 0.00440 -0.00004 -0.00183 -0.00198 1.83858 A15 1.94581 -0.01597 0.00020 0.00017 0.00072 1.94653 A16 2.06603 0.00852 -0.00013 0.00051 0.00030 2.06633 A17 1.89395 0.00564 -0.00012 -0.01340 -0.01365 1.88030 A18 1.86811 -0.00405 0.00013 0.01890 0.01913 1.88725 A19 1.84319 0.00201 -0.00006 -0.00502 -0.00530 1.83790 A20 1.94571 -0.00259 -0.00008 -0.00173 -0.00266 1.94305 A21 1.93959 -0.00354 -0.00002 0.00334 0.00334 1.94292 A22 1.86088 -0.00729 -0.00021 0.01010 0.00937 1.87025 A23 1.88834 0.00631 0.00012 -0.01732 -0.01794 1.87039 A24 1.83515 0.01443 0.00004 0.01331 0.01359 1.84875 A25 2.00228 0.00314 -0.00007 0.03290 0.03329 2.03557 A26 1.93265 -0.01421 0.00011 -0.04358 -0.04349 1.88916 A27 2.10389 -0.03373 -0.00000 0.01493 0.01468 2.11857 A28 2.30361 0.03295 0.00010 -0.01662 -0.01675 2.28686 A29 1.87555 0.00075 -0.00009 0.00222 0.00206 1.87762 A30 2.12933 -0.00219 0.00006 0.00877 0.00869 2.13802 A31 1.96014 0.00699 0.00008 -0.00393 -0.00389 1.95625 A32 2.18767 -0.00438 -0.00015 -0.00751 -0.00780 2.17987 A33 1.84320 -0.00158 0.00005 0.00055 0.00065 1.84385 A34 2.01034 -0.02517 -0.00013 -0.00388 -0.00420 2.00615 A35 2.40231 0.02743 0.00005 0.00913 0.00903 2.41134 A36 2.30085 0.00439 0.00004 0.00481 0.00458 2.30543 A37 1.89732 -0.00271 -0.00007 -0.00250 -0.00268 1.89464 A38 2.08281 -0.00158 0.00002 -0.00439 -0.00447 2.07835 A39 2.26033 0.00115 -0.00002 0.00386 0.00381 2.26415 A40 1.93147 -0.00017 -0.00002 0.00455 0.00456 1.93603 A41 2.09036 -0.00094 0.00004 -0.00809 -0.00808 2.08228 A42 1.98698 -0.00043 0.00000 -0.00063 -0.00063 1.98635 A43 2.19136 0.00115 -0.00000 -0.00167 -0.00170 2.18965 A44 2.10417 -0.00072 -0.00000 0.00196 0.00195 2.10612 A45 2.04945 -0.00056 0.00000 -0.00015 -0.00014 2.04930 A46 2.14983 0.00071 0.00002 -0.00205 -0.00205 2.14778 A47 2.08387 -0.00014 -0.00002 0.00216 0.00214 2.08601 A48 2.04220 -0.00008 -0.00001 -0.00374 -0.00404 2.03816 A49 2.14237 0.00002 -0.00001 -0.00267 -0.00298 2.13940 A50 2.06491 -0.00000 0.00003 -0.00457 -0.00485 2.06006 A51 1.98300 -0.00081 -0.00000 0.00202 0.00205 1.98505 A52 1.84830 -0.00351 0.00003 0.00374 0.00383 1.85213 A53 2.21160 0.00281 -0.00001 -0.00380 -0.00393 2.20767 A54 2.22328 0.00069 -0.00002 0.00008 0.00003 2.22331 A55 1.93546 0.00014 -0.00006 0.01331 0.01238 1.94784 A56 1.79687 0.00014 0.00019 -0.03137 -0.03259 1.76428 A57 1.98357 -0.00149 0.00007 0.01542 0.01532 1.99888 A58 1.95222 -0.00412 -0.00016 -0.03863 -0.03853 1.91369 A59 1.89033 -0.00092 -0.00001 -0.04060 -0.03975 1.85057 A60 1.90521 0.00629 -0.00003 0.08399 0.08459 1.98980 A61 1.81644 -0.00738 -0.00015 0.00943 0.00808 1.82451 A62 1.96391 0.00281 -0.00002 -0.00911 -0.00903 1.95488 A63 1.93280 0.00116 0.00005 0.01960 0.01952 1.95232 A64 1.98526 -0.00367 0.00013 -0.03614 -0.03589 1.94937 A65 1.88666 0.00819 0.00002 0.02036 0.02044 1.90710 A66 1.87788 -0.00080 -0.00003 -0.00170 -0.00163 1.87625 A67 2.01682 -0.01430 -0.00037 -0.10127 -0.10164 1.91518 A68 1.58838 -0.00695 -0.00015 0.00077 0.00078 1.58916 A69 1.56598 0.00704 -0.00007 -0.00758 -0.00747 1.55851 A70 1.50485 -0.00633 0.00045 0.02431 0.02490 1.52976 A71 1.63405 0.00611 -0.00022 -0.02386 -0.02398 1.61007 A72 2.00920 0.00033 -0.00006 0.02457 0.02415 2.03335 A73 1.95830 0.00037 -0.00001 0.02592 0.02553 1.98383 A74 1.82649 0.00109 0.00043 -0.01437 -0.01369 1.81280 A75 1.86236 -0.00065 -0.00005 -0.01062 -0.01142 1.85093 A76 1.89363 -0.00040 -0.00016 -0.02604 -0.02597 1.86766 A77 1.91215 -0.00081 -0.00017 -0.00195 -0.00188 1.91027 A78 1.97745 0.00024 -0.00002 -0.00022 -0.00030 1.97715 A79 1.86898 0.00026 -0.00002 0.01152 0.01149 1.88047 A80 1.95219 -0.00024 0.00007 -0.01336 -0.01326 1.93893 A81 1.87819 -0.00023 -0.00003 0.00200 0.00187 1.88006 A82 1.88051 0.00002 -0.00004 0.00363 0.00357 1.88409 A83 1.90430 -0.00005 0.00006 -0.00322 -0.00309 1.90121 A84 2.01831 -0.00136 -0.00005 -0.01015 -0.01019 2.00812 A85 1.74386 0.00078 0.00032 0.01405 0.01432 1.75818 A86 2.02870 -0.00014 -0.00007 0.00960 0.00948 2.03817 A87 1.88498 0.00114 -0.00007 -0.01189 -0.01179 1.87319 A88 1.87453 -0.00021 0.00005 0.00128 0.00134 1.87587 A89 1.90300 0.00007 -0.00018 -0.00405 -0.00443 1.89857 A90 1.86340 0.00014 0.00007 0.01111 0.01119 1.87459 A91 1.84694 -0.00245 -0.00004 -0.01737 -0.01736 1.82959 A92 1.68088 -0.00020 -0.00004 -0.00739 -0.00741 1.67348 A93 2.16199 -0.00036 0.00002 -0.00910 -0.00913 2.15285 A94 1.93915 0.00031 0.00005 0.00065 0.00068 1.93983 A95 1.90578 0.00223 -0.00006 0.02029 0.02018 1.92595 A96 2.09805 -0.00074 0.00003 -0.00932 -0.00929 2.08876 A97 1.89400 -0.00009 -0.00001 -0.00263 -0.00264 1.89136 A98 1.91552 -0.00007 -0.00003 0.00045 0.00043 1.91595 A99 1.94272 0.00022 0.00005 0.00018 0.00023 1.94295 A100 1.89350 0.00005 0.00000 0.00171 0.00171 1.89521 A101 1.91893 -0.00000 -0.00000 -0.00065 -0.00066 1.91827 A102 1.89859 -0.00012 -0.00002 0.00099 0.00098 1.89956 A103 2.04417 -0.00108 -0.00008 -0.01064 -0.01072 2.03345 A104 1.92936 -0.00003 0.00006 -0.00538 -0.00532 1.92404 A105 1.87420 0.00000 0.00003 -0.00178 -0.00177 1.87243 A106 1.92981 0.00060 -0.00010 0.02400 0.02389 1.95370 A107 1.90483 0.00019 0.00004 0.00230 0.00232 1.90716 A108 1.91329 -0.00048 -0.00002 -0.01057 -0.01059 1.90269 A109 1.91180 -0.00027 -0.00000 -0.00862 -0.00864 1.90315 A110 3.20003 0.01315 -0.00029 -0.03143 -0.03145 3.16858 A111 3.13891 -0.00022 0.00024 0.00045 0.00092 3.13983 A112 2.87941 -0.00131 -0.00011 0.02745 0.02767 2.90708 A113 3.10243 0.00069 -0.00002 0.02053 0.02041 3.12285 D1 0.19200 0.00014 -0.00004 -0.09989 -0.09999 0.09201 D2 2.55808 0.00940 0.00029 -0.10163 -0.10147 2.45661 D3 -1.88485 0.00402 0.00025 -0.08723 -0.08680 -1.97164 D4 -0.81866 0.00126 0.00050 0.07944 0.08012 -0.73854 D5 3.12429 0.00344 0.00014 0.08941 0.08958 -3.06932 D6 1.26415 -0.00173 0.00019 0.07254 0.07254 1.33668 D7 0.59474 0.00154 0.00046 0.11531 0.11588 0.71061 D8 -1.47941 -0.00417 0.00027 0.12829 0.12856 -1.35085 D9 2.76114 -0.01013 0.00037 0.09323 0.09350 2.85465 D10 -3.12777 0.00865 -0.00010 0.01641 0.01629 -3.11149 D11 -1.07568 0.00970 -0.00015 -0.00056 -0.00075 -1.07643 D12 1.06702 0.00515 -0.00016 -0.00701 -0.00726 1.05976 D13 -0.98476 -0.00052 -0.00015 0.00711 0.00702 -0.97774 D14 1.06734 0.00053 -0.00020 -0.00986 -0.01001 1.05732 D15 -3.07315 -0.00402 -0.00021 -0.01631 -0.01653 -3.08968 D16 1.07820 0.00210 -0.00013 -0.03809 -0.03818 1.04001 D17 3.13029 0.00314 -0.00019 -0.05507 -0.05522 3.07507 D18 -1.01020 -0.00141 -0.00019 -0.06151 -0.06173 -1.07193 D19 2.44766 -0.00015 0.00003 0.01693 0.01719 2.46485 D20 -1.81594 -0.00041 0.00003 0.00679 0.00711 -1.80883 D21 0.18206 -0.00148 0.00010 0.01989 0.02024 0.20229 D22 -0.51267 0.00735 -0.00031 -0.11116 -0.11154 -0.62422 D23 -2.60320 0.01205 -0.00020 -0.05430 -0.05420 -2.65739 D24 1.62172 0.00517 -0.00031 -0.14310 -0.14326 1.47846 D25 -2.58673 -0.00073 -0.00028 -0.12395 -0.12437 -2.71110 D26 1.60593 0.00397 -0.00018 -0.06708 -0.06702 1.53891 D27 -0.45234 -0.00292 -0.00029 -0.15589 -0.15608 -0.60842 D28 1.68068 -0.00627 -0.00018 -0.11490 -0.11492 1.56576 D29 -0.40984 -0.00157 -0.00008 -0.05804 -0.05757 -0.46742 D30 -2.46811 -0.00845 -0.00018 -0.14684 -0.14663 -2.61474 D31 2.34382 0.01062 -0.00015 0.06453 0.06404 2.40787 D32 -1.94863 0.02185 -0.00023 0.08756 0.08724 -1.86140 D33 0.13081 0.00449 -0.00014 0.03269 0.03222 0.16303 D34 0.72870 0.00486 -0.00000 -0.00788 -0.00809 0.72061 D35 -2.43283 0.00239 0.00039 0.03220 0.03233 -2.40050 D36 2.78940 0.00438 -0.00010 0.00707 0.00701 2.79641 D37 -0.37213 0.00191 0.00029 0.04715 0.04743 -0.32470 D38 -1.32167 0.00915 -0.00009 0.03018 0.03033 -1.29133 D39 1.79999 0.00668 0.00030 0.07026 0.07076 1.87075 D40 -0.39036 -0.00385 0.00013 -0.07584 -0.07635 -0.46671 D41 -2.54761 0.00394 0.00008 -0.03253 -0.03280 -2.58041 D42 1.63312 0.00222 0.00009 -0.03792 -0.03821 1.59491 D43 -2.56653 -0.00642 0.00010 -0.09023 -0.09043 -2.65696 D44 1.55941 0.00137 0.00005 -0.04692 -0.04688 1.51253 D45 -0.54305 -0.00035 0.00006 -0.05231 -0.05229 -0.59534 D46 1.64310 -0.01685 0.00001 -0.09806 -0.09797 1.54513 D47 -0.51415 -0.00906 -0.00004 -0.05475 -0.05441 -0.56856 D48 -2.61660 -0.01078 -0.00003 -0.06014 -0.05983 -2.67643 D49 -0.12174 0.00140 0.00020 0.01900 0.01941 -0.10233 D50 3.13189 -0.00218 0.00037 0.04423 0.04505 -3.10624 D51 3.03539 0.00287 -0.00011 -0.01198 -0.01234 3.02305 D52 0.00583 -0.00071 0.00006 0.01325 0.01331 0.01914 D53 -3.14042 0.00146 -0.00036 -0.04242 -0.04247 3.10029 D54 0.00024 0.00232 -0.00033 -0.02901 -0.02915 -0.02891 D55 -0.01683 -0.00114 -0.00000 -0.00609 -0.00613 -0.02296 D56 3.12383 -0.00028 0.00003 0.00732 0.00719 3.13102 D57 0.00789 0.00230 -0.00008 -0.01454 -0.01460 -0.00671 D58 2.94513 0.00925 -0.00017 0.00814 0.00793 2.95307 D59 -3.01721 -0.00163 0.00007 0.01044 0.01051 -3.00670 D60 -0.07996 0.00532 -0.00001 0.03311 0.03304 -0.04692 D61 3.04947 -0.00147 -0.00003 -0.02470 -0.02475 3.02472 D62 -0.01840 -0.00292 0.00008 0.01024 0.01031 -0.00808 D63 0.18393 0.00091 0.00012 -0.05234 -0.05248 0.13145 D64 -2.88394 -0.00054 0.00023 -0.01740 -0.01741 -2.90135 D65 0.84167 0.00283 0.00003 -0.01080 -0.01096 0.83071 D66 -2.33696 0.00359 -0.00005 0.00843 0.00827 -2.32869 D67 -2.59424 0.00375 -0.00011 0.01937 0.01927 -2.57497 D68 0.51032 0.00450 -0.00019 0.03861 0.03849 0.54881 D69 -2.00306 0.00059 -0.00001 -0.02563 -0.02527 -2.02832 D70 -0.05581 0.00106 0.00006 -0.02628 -0.02617 -0.08198 D71 1.94899 -0.00235 0.00011 -0.00714 -0.00674 1.94225 D72 0.68983 0.00052 -0.00036 0.01414 0.01377 0.70359 D73 2.63707 0.00099 -0.00029 0.01349 0.01287 2.64994 D74 -1.64131 -0.00242 -0.00024 0.03263 0.03230 -1.60902 D75 -0.06972 -0.00067 0.00012 0.02817 0.02831 -0.04141 D76 3.12144 -0.00157 0.00007 0.02070 0.02079 -3.14096 D77 2.99176 0.00090 -0.00000 -0.00968 -0.00963 2.98213 D78 -0.10026 0.00001 -0.00006 -0.01715 -0.01715 -0.11742 D79 0.02190 0.00247 -0.00005 -0.00255 -0.00258 0.01932 D80 -3.11876 0.00161 -0.00008 -0.01608 -0.01605 -3.13481 D81 -3.05669 0.00093 0.00004 0.02686 0.02675 -3.02994 D82 0.08584 0.00006 0.00001 0.01334 0.01327 0.09911 D83 -3.11940 0.00036 0.00001 0.00440 0.00441 -3.11499 D84 0.06161 0.00014 0.00006 0.01436 0.01441 0.07602 D85 0.06625 -0.00050 -0.00003 -0.00258 -0.00256 0.06368 D86 -3.03593 -0.00072 0.00002 0.00738 0.00744 -3.02849 D87 -3.12268 0.00011 -0.00002 0.00017 0.00015 -3.12254 D88 0.00911 0.00002 -0.00002 -0.00526 -0.00528 0.00383 D89 0.06077 -0.00014 0.00003 0.01081 0.01085 0.07162 D90 -3.09062 -0.00023 0.00003 0.00538 0.00543 -3.08520 D91 -3.03345 -0.00018 0.00003 0.00131 0.00130 -3.03215 D92 -0.17287 -0.00045 0.00010 -0.04421 -0.04408 -0.21695 D93 0.11756 -0.00010 0.00003 0.00655 0.00654 0.12411 D94 2.97814 -0.00036 0.00009 -0.03897 -0.03883 2.93931 D95 -0.03738 -0.00002 -0.00003 -0.00131 -0.00131 -0.03869 D96 3.09423 -0.00011 -0.00002 -0.00686 -0.00686 3.08737 D97 3.13264 -0.00108 -0.00000 -0.01937 -0.01922 3.11342 D98 -0.01008 -0.00004 0.00003 -0.00313 -0.00312 -0.01319 D99 0.47683 0.00126 -0.00004 0.08161 0.08196 0.55879 D100 2.62014 -0.00246 -0.00009 0.05577 0.05599 2.67613 D101 -1.57878 -0.00011 -0.00004 0.04514 0.04534 -1.53344 D102 -1.60208 0.00302 -0.00001 0.10309 0.10268 -1.49939 D103 0.54123 -0.00070 -0.00006 0.07725 0.07672 0.61795 D104 2.62550 0.00166 -0.00000 0.06662 0.06606 2.69156 D105 2.58943 0.00260 0.00012 0.12256 0.12294 2.71237 D106 -1.55045 -0.00111 0.00007 0.09673 0.09697 -1.45348 D107 0.53382 0.00124 0.00013 0.08609 0.08632 0.62014 D108 -1.48147 -0.00094 -0.00072 -0.25412 -0.25394 -1.73541 D109 0.67768 -0.00248 -0.00075 -0.25663 -0.25732 0.42036 D110 2.80713 -0.00425 -0.00097 -0.27780 -0.27974 2.52739 D111 1.58818 -0.00188 -0.00027 -0.14163 -0.14188 1.44630 D112 -0.74464 0.00015 -0.00031 -0.12591 -0.12621 -0.87084 D113 -2.69994 -0.00159 -0.00022 -0.14088 -0.14114 -2.84108 D114 0.10675 0.00088 0.00016 -0.02703 -0.02684 0.07991 D115 2.24115 0.00056 0.00004 -0.00117 -0.00107 2.24008 D116 -1.97010 0.00044 0.00009 0.00126 0.00148 -1.96863 D117 2.98405 -0.00089 0.00006 0.00263 0.00246 2.98651 D118 -1.16473 -0.00121 -0.00006 0.02849 0.02823 -1.13650 D119 0.90720 -0.00133 -0.00000 0.03092 0.03078 0.93798 D120 -2.73638 -0.00016 0.00013 -0.02722 -0.02731 -2.76369 D121 -0.68038 0.00008 0.00005 -0.01141 -0.01147 -0.69185 D122 1.41081 0.00002 0.00008 -0.01842 -0.01854 1.39228 D123 -0.61358 -0.00022 -0.00005 0.00395 0.00415 -0.60943 D124 1.44242 0.00002 -0.00013 0.01976 0.01999 1.46241 D125 -2.74958 -0.00003 -0.00010 0.01275 0.01292 -2.73665 D126 1.45740 -0.00042 0.00007 0.00742 0.00744 1.46484 D127 -2.76979 -0.00018 -0.00001 0.02323 0.02328 -2.74651 D128 -0.67860 -0.00023 0.00002 0.01622 0.01622 -0.66238 D129 -2.85932 -0.00046 -0.00007 0.00755 0.00762 -2.85170 D130 -0.79127 -0.00044 -0.00014 0.01745 0.01738 -0.77389 D131 1.29418 -0.00048 -0.00005 0.01307 0.01312 1.30729 D132 0.54445 0.00084 0.00004 -0.01990 -0.02005 0.52441 D133 2.61250 0.00087 -0.00003 -0.01000 -0.01029 2.60221 D134 -1.58524 0.00083 0.00006 -0.01438 -0.01455 -1.59979 D135 -2.94662 0.00040 -0.00000 -0.00100 -0.00115 -2.94778 D136 -0.92922 0.00166 0.00009 -0.01076 -0.01073 -0.93995 D137 1.11423 0.00218 0.00004 -0.00229 -0.00232 1.11191 D138 0.23413 -0.00029 0.00002 -0.02152 -0.02157 0.21256 D139 2.25153 0.00097 0.00011 -0.03128 -0.03114 2.22039 D140 -1.98821 0.00150 0.00006 -0.02282 -0.02273 -2.01094 D141 -1.85491 -0.00069 -0.00010 -0.01529 -0.01544 -1.87035 D142 0.07745 -0.00054 -0.00003 -0.00621 -0.00628 0.07117 D143 2.52230 0.00151 -0.00002 0.00173 0.00180 2.52410 D144 2.35800 -0.00014 -0.00000 -0.00644 -0.00644 2.35156 D145 -1.85873 -0.00017 -0.00002 -0.00567 -0.00569 -1.86441 D146 0.24406 -0.00023 -0.00003 -0.00400 -0.00403 0.24002 D147 0.80268 0.00019 -0.00000 0.02271 0.02269 0.82538 D148 2.87894 0.00040 0.00009 0.02137 0.02145 2.90039 D149 -1.31931 0.00042 0.00005 0.02356 0.02364 -1.29567 Item Value Threshold Converged? Maximum Force 0.033728 0.000450 NO RMS Force 0.005389 0.000300 NO Maximum Displacement 2.054867 0.001800 NO RMS Displacement 0.342509 0.001200 NO Predicted change in Energy=-9.599258D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:58:18 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.153753 14.599182 -0.944413 2 8 0 21.161333 14.326060 -2.001387 3 8 0 20.224114 14.018011 0.466564 4 8 0 19.960836 16.229614 -0.696758 5 6 0 20.616618 17.218305 -1.512361 6 1 0 20.593465 16.905086 -2.560462 7 1 0 21.670413 17.333678 -1.242247 8 6 0 19.974785 18.587190 -1.346448 9 1 0 20.523258 19.248897 -2.026222 10 8 0 18.567216 18.577789 -1.769608 11 6 0 17.777605 19.360374 -0.924628 12 1 0 17.058301 19.955251 -1.491540 13 7 0 16.957953 18.414799 -0.078371 14 6 0 17.496826 17.286892 0.442081 15 1 0 18.505716 16.958229 0.205011 16 7 0 16.602881 16.571477 1.117622 17 6 0 15.409181 17.287395 1.036115 18 6 0 14.082728 16.979690 1.447767 19 8 0 13.633006 15.946138 1.966193 20 7 0 13.201591 18.040541 1.144305 21 1 0 12.245505 17.876852 1.442132 22 6 0 13.537907 19.188751 0.456522 23 7 0 12.565115 20.115000 0.274830 24 1 0 12.792808 20.904859 -0.311660 25 1 0 11.591946 19.922068 0.452808 26 7 0 14.749302 19.420600 -0.005777 27 6 0 15.639116 18.454940 0.296344 28 6 0 19.974352 19.239003 0.069763 29 1 0 19.847864 18.487624 0.860657 30 6 0 18.717845 20.120798 -0.011099 31 1 0 18.280184 20.292370 0.976414 32 1 0 18.988199 21.098461 -0.426172 33 8 0 21.131944 19.934099 0.383708 34 78 0 17.226291 14.678842 1.650007 35 7 0 19.044599 15.437982 2.368743 36 7 0 15.399133 13.913568 0.969307 37 7 0 18.083807 12.766866 1.751229 38 1 0 17.547307 12.027843 1.295546 39 1 0 18.954260 12.913327 1.187465 40 1 0 18.345699 12.428594 2.678455 41 1 0 15.204136 12.972535 1.310356 42 1 0 14.644501 14.538840 1.316852 43 1 0 15.367268 13.891358 -0.052047 44 1 0 19.149160 16.455235 2.361469 45 1 0 19.266833 15.138172 3.318995 46 1 0 19.757379 15.051998 1.705599 47 15 0 22.148026 18.955734 1.364834 48 8 0 22.922432 18.049009 0.446980 49 8 0 21.254231 18.452289 2.461415 50 8 0 23.087584 20.186007 1.913420 51 6 0 24.419663 20.323390 1.432792 52 1 0 24.592001 21.379147 1.188758 53 1 0 25.129692 20.024610 2.215404 54 1 0 24.588806 19.704184 0.547547 55 8 0 18.627741 14.123073 -1.450937 56 6 0 18.275614 14.439512 -2.799838 57 1 0 19.087740 14.159779 -3.478916 58 1 0 17.380797 13.858173 -3.047520 59 1 0 18.055531 15.506427 -2.926341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1169132 0.0766314 0.0584505 Leave Link 202 at Mon Dec 8 19:58:18 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4850.7190615745 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:58:18 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= 19306 NPrTT= 120500 LenC2= 15835 LenP2D= 52845. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.19D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:58:18 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:58:18 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.395174 -0.298584 -0.225776 Rot= 0.999977 -0.003259 0.000990 -0.005893 Ang= -0.78 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31652897418 Leave Link 401 at Mon Dec 8 19:58:20 2025, MaxMem= 4026531840 cpu: 37.8 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= 4025842566 LenY= 4025506746 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= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.09837844275 DIIS: error= 2.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.09837844275 IErMin= 1 ErrMin= 2.17D-02 ErrMax= 2.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-01 BMatP= 2.30D-01 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.87D-03 MaxDP=1.70D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-03 CP: 9.79D-01 E= -2463.97196799580 Delta-E= 1.126410446949 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.99D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2465.09837844275 IErMin= 1 ErrMin= 2.17D-02 ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D+00 BMatP= 2.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.917D+00 0.832D-01 Coeff: 0.917D+00 0.832D-01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.70D-03 MaxDP=8.55D-02 DE= 1.13D+00 OVMax= 1.84D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-03 CP: 9.95D-01 2.25D-01 E= -2465.42567358822 Delta-E= -1.453705592417 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.42567358822 IErMin= 3 ErrMin= 1.48D-02 ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.41D-02 BMatP= 2.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-01 0.145D+00 0.782D+00 Coeff: 0.735D-01 0.145D+00 0.782D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.93D-04 MaxDP=9.35D-02 DE=-1.45D+00 OVMax= 5.11D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.72D-04 CP: 9.92D-01 3.21D-01 8.57D-01 E= -2465.47263531078 Delta-E= -0.046961722562 Rises=F Damp=F DIIS: error= 9.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47263531078 IErMin= 4 ErrMin= 9.31D-03 ErrMax= 9.31D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-02 BMatP= 8.41D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-01 0.816D-01 0.471D+00 0.475D+00 Coeff: -0.278D-01 0.816D-01 0.471D+00 0.475D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=3.34D-02 DE=-4.70D-02 OVMax= 3.07D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.92D-01 3.36D-01 8.90D-01 5.42D-01 E= -2465.49142682632 Delta-E= -0.018791515539 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.49142682632 IErMin= 5 ErrMin= 1.45D-03 ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-03 BMatP= 2.52D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.219D-01 0.160D+00 0.237D+00 0.594D+00 Coeff: -0.139D-01 0.219D-01 0.160D+00 0.237D+00 0.594D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.18D-05 MaxDP=6.86D-03 DE=-1.88D-02 OVMax= 8.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.65D-05 CP: 9.92D-01 3.33D-01 8.93D-01 5.78D-01 6.57D-01 E= -2465.49237196347 Delta-E= -0.000945137151 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.49237196347 IErMin= 6 ErrMin= 4.63D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.68D-04 BMatP= 1.44D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.243D-02 0.367D-01 0.828D-01 0.358D+00 0.524D+00 Coeff: -0.357D-02 0.243D-02 0.367D-01 0.828D-01 0.358D+00 0.524D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=1.98D-03 DE=-9.45D-04 OVMax= 3.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 9.92D-01 3.33D-01 8.94D-01 5.79D-01 7.27D-01 CP: 6.27D-01 E= -2465.49257120843 Delta-E= -0.000199244962 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.49257120843 IErMin= 7 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-05 BMatP= 2.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-03-0.288D-03 0.755D-02 0.276D-01 0.151D+00 0.296D+00 Coeff-Com: 0.519D+00 Coeff: -0.961D-03-0.288D-03 0.755D-02 0.276D-01 0.151D+00 0.296D+00 Coeff: 0.519D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=5.39D-04 DE=-1.99D-04 OVMax= 1.19D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-06 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.32D-01 CP: 6.58D-01 6.08D-01 E= -2465.49258772880 Delta-E= -0.000016520366 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.49258772880 IErMin= 8 ErrMin= 4.20D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-06 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03-0.422D-03 0.107D-02 0.901D-02 0.578D-01 0.127D+00 Coeff-Com: 0.300D+00 0.505D+00 Coeff: -0.253D-03-0.422D-03 0.107D-02 0.901D-02 0.578D-01 0.127D+00 Coeff: 0.300D+00 0.505D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=2.25D-04 DE=-1.65D-05 OVMax= 4.90D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.33D-01 CP: 6.57D-01 6.56D-01 6.85D-01 E= -2465.49258924561 Delta-E= -0.000001516810 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.49258924561 IErMin= 9 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.75D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-04-0.231D-03-0.495D-03 0.161D-02 0.143D-01 0.367D-01 Coeff-Com: 0.114D+00 0.328D+00 0.506D+00 Coeff: -0.332D-04-0.231D-03-0.495D-03 0.161D-02 0.143D-01 0.367D-01 Coeff: 0.114D+00 0.328D+00 0.506D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=9.00D-05 DE=-1.52D-06 OVMax= 2.38D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.33D-01 CP: 6.63D-01 6.69D-01 7.78D-01 6.77D-01 E= -2465.49258957584 Delta-E= -0.000000330231 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.49258957584 IErMin=10 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-05-0.683D-04-0.422D-03-0.272D-03 0.519D-03 0.357D-02 Coeff-Com: 0.229D-01 0.107D+00 0.270D+00 0.597D+00 Coeff: 0.749D-05-0.683D-04-0.422D-03-0.272D-03 0.519D-03 0.357D-02 Coeff: 0.229D-01 0.107D+00 0.270D+00 0.597D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=6.43D-05 DE=-3.30D-07 OVMax= 6.02D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.34D-01 CP: 6.64D-01 6.73D-01 7.83D-01 7.57D-01 8.46D-01 E= -2465.49258960345 Delta-E= -0.000000027614 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.49258960345 IErMin=11 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.36D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.227D-05-0.170D-03-0.457D-03-0.220D-02-0.431D-02 Coeff-Com: -0.620D-02 0.629D-02 0.757D-01 0.364D+00 0.567D+00 Coeff: 0.150D-04-0.227D-05-0.170D-03-0.457D-03-0.220D-02-0.431D-02 Coeff: -0.620D-02 0.629D-02 0.757D-01 0.364D+00 0.567D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.37D-05 DE=-2.76D-08 OVMax= 3.18D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.34D-01 CP: 6.64D-01 6.75D-01 7.97D-01 7.81D-01 9.64D-01 CP: 8.16D-01 E= -2465.49258960995 Delta-E= -0.000000006497 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.49258960995 IErMin=12 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.11D-10 BMatP= 6.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-05 0.965D-05-0.283D-04-0.223D-03-0.137D-02-0.314D-02 Coeff-Com: -0.731D-02-0.134D-01 0.221D-02 0.120D+00 0.325D+00 0.579D+00 Coeff: 0.730D-05 0.965D-05-0.283D-04-0.223D-03-0.137D-02-0.314D-02 Coeff: -0.731D-02-0.134D-01 0.221D-02 0.120D+00 0.325D+00 0.579D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=1.23D-05 DE=-6.50D-09 OVMax= 1.43D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.34D-01 CP: 6.65D-01 6.75D-01 8.00D-01 7.94D-01 9.88D-01 CP: 9.30D-01 8.39D-01 E= -2465.49258961061 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.49258961061 IErMin=13 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-06 0.505D-05 0.152D-04-0.316D-04-0.278D-03-0.757D-03 Coeff-Com: -0.240D-02-0.784D-02-0.139D-01-0.884D-02 0.512D-01 0.301D+00 Coeff-Com: 0.682D+00 Coeff: 0.821D-06 0.505D-05 0.152D-04-0.316D-04-0.278D-03-0.757D-03 Coeff: -0.240D-02-0.784D-02-0.139D-01-0.884D-02 0.512D-01 0.301D+00 Coeff: 0.682D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=6.19D-06 DE=-6.58D-10 OVMax= 7.21D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.34D-01 CP: 6.65D-01 6.76D-01 8.01D-01 7.98D-01 1.01D+00 CP: 9.63D-01 9.56D-01 8.82D-01 E= -2465.49258961085 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.49258961085 IErMin=14 ErrMin= 8.86D-08 ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-06 0.170D-05 0.123D-04 0.927D-05 0.553D-05-0.517D-04 Coeff-Com: -0.440D-03-0.251D-02-0.738D-02-0.163D-01-0.941D-02 0.974D-01 Coeff-Com: 0.360D+00 0.579D+00 Coeff: -0.457D-06 0.170D-05 0.123D-04 0.927D-05 0.553D-05-0.517D-04 Coeff: -0.440D-03-0.251D-02-0.738D-02-0.163D-01-0.941D-02 0.974D-01 Coeff: 0.360D+00 0.579D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.63D-06 DE=-2.47D-10 OVMax= 1.64D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.35D-09 CP: 9.92D-01 3.32D-01 8.94D-01 5.83D-01 7.34D-01 CP: 6.65D-01 6.76D-01 8.01D-01 7.98D-01 1.01D+00 CP: 9.74D-01 9.77D-01 9.38D-01 7.35D-01 E= -2465.49258961088 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2465.49258961088 IErMin=15 ErrMin= 3.90D-08 ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-06 0.260D-06 0.492D-05 0.106D-04 0.456D-04 0.873D-04 Coeff-Com: 0.103D-03-0.289D-03-0.230D-02-0.820D-02-0.141D-01 0.103D-01 Coeff-Com: 0.104D+00 0.330D+00 0.580D+00 Coeff: -0.401D-06 0.260D-06 0.492D-05 0.106D-04 0.456D-04 0.873D-04 Coeff: 0.103D-03-0.289D-03-0.230D-02-0.820D-02-0.141D-01 0.103D-01 Coeff: 0.104D+00 0.330D+00 0.580D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=4.93D-07 DE=-2.91D-11 OVMax= 5.70D-07 SCF Done: E(RB3LYP) = -2465.49258961 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0386 KE= 2.373868532936D+03 PE=-1.547135199807D+04 EE= 5.781271813944D+03 Leave Link 502 at Mon Dec 8 19:59:06 2025, MaxMem= 4026531840 cpu: 1106.3 elap: 46.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 19:59:06 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= 19306 NPrTT= 120500 LenC2= 15835 LenP2D= 52845. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 19:59:07 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 19:59:07 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 19:59:17 2025, MaxMem= 4026531840 cpu: 238.9 elap: 10.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.06345345D+01-1.63520311D+00 4.25038790D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.005154115 -0.004553808 -0.003490027 2 8 -0.001380559 0.001536898 -0.000744547 3 8 -0.003298029 -0.006599902 0.002724345 4 8 -0.002518401 0.000878841 0.001382838 5 6 0.002199209 0.000757775 -0.008029576 6 1 -0.004145604 0.000014604 -0.000835797 7 1 -0.000240422 -0.002462856 0.007198579 8 6 0.001662693 0.000360757 0.001914697 9 1 -0.000208592 0.002842425 -0.000018295 10 8 0.000864839 -0.000862162 -0.004407234 11 6 0.005611570 -0.007044081 0.004185297 12 1 -0.000528100 -0.000219749 0.000565491 13 7 -0.001816581 0.000749473 -0.000896187 14 6 -0.004759887 -0.002720782 -0.002803357 15 1 -0.001642334 -0.000342953 0.000396517 16 7 0.002429845 0.003049388 -0.000003772 17 6 0.001426003 -0.001833672 0.000536792 18 6 -0.001238247 -0.003898379 0.001626601 19 8 0.001766271 0.001436492 -0.001378961 20 7 -0.000244705 0.001164111 -0.000351121 21 1 0.000229148 0.000208017 0.000135899 22 6 0.002106260 -0.000840185 -0.000437593 23 7 -0.000888126 0.001585535 0.000282443 24 1 0.000032572 -0.000075648 0.000006012 25 1 0.000047659 -0.000309802 -0.000423795 26 7 -0.002205753 0.001157544 -0.000096145 27 6 0.000766043 -0.002368127 0.001080342 28 6 -0.009794963 -0.010193755 -0.007470490 29 1 -0.005467376 -0.001372098 -0.005265352 30 6 0.004158919 0.014397151 0.009096901 31 1 -0.000071111 0.002294865 -0.000119107 32 1 -0.000400261 -0.000954311 -0.002805686 33 8 0.003555868 0.001909809 -0.001109637 34 78 0.000669561 0.001133707 0.001831395 35 7 -0.005914546 0.002045555 0.001203757 36 7 -0.001896489 0.001663394 -0.000284053 37 7 0.001513773 0.000660883 0.001077960 38 1 -0.000648183 0.000663199 0.000564199 39 1 0.004734462 0.004499950 -0.002235285 40 1 -0.000379549 0.000485882 0.000317519 41 1 -0.000696210 -0.000254285 -0.000171585 42 1 0.001000262 -0.001157391 0.000445145 43 1 0.000410580 -0.000446924 0.000252481 44 1 0.001193485 0.002273655 0.001420711 45 1 -0.000365053 0.000103300 -0.000021972 46 1 0.004159153 -0.003984414 -0.003508530 47 15 0.008556937 0.005515157 -0.005145941 48 8 -0.001252406 0.001794336 0.003529452 49 8 -0.002519850 -0.005198553 0.006935526 50 8 -0.002224812 -0.003242067 0.001233286 51 6 0.001124100 0.000613375 -0.000712397 52 1 -0.000275817 -0.000102367 0.000137821 53 1 -0.000181361 0.000024795 0.000103221 54 1 0.000073643 0.000044711 0.000338532 55 8 0.000895077 0.006978306 0.002622104 56 6 0.001391983 -0.003664758 -0.002041249 57 1 -0.000405324 0.000248575 -0.000091489 58 1 -0.000212163 0.000297448 0.000061309 59 1 0.000086786 0.001313115 0.001692002 ------------------------------------------------------------------- Cartesian Forces: Max 0.014397151 RMS 0.003080291 Leave Link 716 at Mon Dec 8 19:59:17 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 0.030217962 RMS 0.004951954 Search for a local minimum. Step number 73 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49520D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 72 73 DE= -5.78D-03 DEPred=-9.60D-03 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 2.2749D+00 2.4932D+00 Trust test= 6.02D-01 RLast= 8.31D-01 DXMaxT set to 2.27D+00 ITU= 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 ITU= 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00110 0.00118 0.00243 0.00296 Eigenvalues --- 0.00409 0.00606 0.00676 0.00722 0.01203 Eigenvalues --- 0.01229 0.01353 0.01434 0.01568 0.01653 Eigenvalues --- 0.01794 0.01881 0.01977 0.02053 0.02183 Eigenvalues --- 0.02299 0.02365 0.02410 0.02696 0.02747 Eigenvalues --- 0.02873 0.03089 0.03275 0.03380 0.03421 Eigenvalues --- 0.03485 0.03655 0.03845 0.04025 0.04258 Eigenvalues --- 0.04582 0.04787 0.04818 0.05259 0.05648 Eigenvalues --- 0.05683 0.05846 0.06075 0.06453 0.06483 Eigenvalues --- 0.06810 0.07076 0.07350 0.07549 0.08473 Eigenvalues --- 0.08644 0.09824 0.09884 0.10028 0.10182 Eigenvalues --- 0.10506 0.10876 0.11276 0.11930 0.12672 Eigenvalues --- 0.13159 0.13418 0.13886 0.14063 0.14921 Eigenvalues --- 0.15042 0.15265 0.15318 0.15581 0.15703 Eigenvalues --- 0.15808 0.15831 0.15938 0.15955 0.15990 Eigenvalues --- 0.15995 0.16007 0.16024 0.16058 0.16105 Eigenvalues --- 0.16236 0.16560 0.16700 0.16793 0.17087 Eigenvalues --- 0.17219 0.17767 0.18247 0.18773 0.20207 Eigenvalues --- 0.20533 0.20648 0.21284 0.21442 0.22647 Eigenvalues --- 0.23394 0.23640 0.23856 0.24305 0.24687 Eigenvalues --- 0.24957 0.25116 0.25170 0.25244 0.25852 Eigenvalues --- 0.26483 0.27450 0.28421 0.28806 0.29619 Eigenvalues --- 0.30656 0.30960 0.31704 0.32505 0.33448 Eigenvalues --- 0.33925 0.33983 0.34178 0.34235 0.34298 Eigenvalues --- 0.34361 0.34389 0.34436 0.34469 0.34589 Eigenvalues --- 0.34663 0.34760 0.34861 0.35057 0.35299 Eigenvalues --- 0.36051 0.36731 0.36936 0.38530 0.39282 Eigenvalues --- 0.40032 0.41383 0.42132 0.42471 0.42741 Eigenvalues --- 0.43356 0.43414 0.43512 0.43546 0.43744 Eigenvalues --- 0.43850 0.43970 0.44303 0.44545 0.45186 Eigenvalues --- 0.47218 0.48606 0.49003 0.49816 0.50989 Eigenvalues --- 0.52839 0.54634 0.57095 0.59697 0.61001 Eigenvalues --- 0.62652 0.64748 0.66566 0.66925 0.68633 Eigenvalues --- 0.75604 0.88028 0.97269 1.89597 5.04679 Eigenvalues --- 37.58196 RFO step: Lambda=-9.87550497D-03 EMin= 2.34096416D-04 Quartic linear search produced a step of -0.01440. Iteration 1 RMS(Cart)= 0.27522736 RMS(Int)= 0.00863624 Iteration 2 RMS(Cart)= 0.03404425 RMS(Int)= 0.00026454 Iteration 3 RMS(Cart)= 0.00027291 RMS(Int)= 0.00025172 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025172 ITry= 1 IFail=0 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 2.27D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80738 -0.00069 -0.00007 0.00122 0.00115 2.80852 R2 2.88675 0.00487 0.00030 -0.00412 -0.00382 2.88293 R3 3.13766 0.00451 0.00017 0.02098 0.02115 3.15882 R4 3.16886 -0.00374 -0.00047 -0.00753 -0.00799 3.16087 R5 2.72066 0.00378 0.00037 -0.02189 -0.02152 2.69914 R6 2.06764 0.00088 -0.00003 0.00129 0.00126 2.06890 R7 2.06729 0.00129 0.00006 0.00631 0.00636 2.07366 R8 2.87420 0.00363 0.00006 -0.00362 -0.00356 2.87064 R9 2.07076 0.00162 0.00003 0.00279 0.00282 2.07358 R10 2.77758 -0.00680 0.00001 -0.00613 -0.00572 2.77185 R11 2.94610 -0.00223 -0.00005 -0.00688 -0.00694 2.93917 R12 2.63880 0.00031 0.00007 -0.01685 -0.01656 2.62224 R13 2.06376 -0.00007 0.00003 -0.00119 -0.00116 2.06259 R14 2.85473 -0.00360 -0.00005 0.00981 0.00976 2.86450 R15 2.86394 0.00348 0.00044 0.00034 0.00051 2.86445 R16 2.55877 -0.01086 -0.00007 -0.00060 -0.00064 2.55813 R17 2.59199 0.00183 0.00005 0.00272 0.00281 2.59480 R18 2.05458 -0.00151 0.00001 -0.00190 -0.00188 2.05269 R19 2.51221 -0.01537 -0.00008 -0.00109 -0.00118 2.51102 R20 2.63487 0.00009 -0.00013 -0.00146 -0.00162 2.63324 R21 3.89767 -0.00571 0.00001 -0.02714 -0.02715 3.87051 R22 2.68821 -0.00100 0.00003 0.00153 0.00160 2.68981 R23 2.64784 0.00656 0.00003 -0.00080 -0.00073 2.64710 R24 2.34451 -0.00241 -0.00009 -0.00118 -0.00127 2.34324 R25 2.66840 0.00223 0.00006 0.00171 0.00177 2.67016 R26 1.91749 -0.00021 -0.00001 -0.00035 -0.00035 1.91713 R27 2.60792 0.00168 0.00005 0.00101 0.00102 2.60894 R28 2.56145 0.00142 -0.00001 -0.00047 -0.00048 2.56097 R29 2.48910 -0.00071 -0.00002 -0.00227 -0.00234 2.48676 R30 1.90824 -0.00006 -0.00001 -0.00071 -0.00073 1.90751 R31 1.90474 -0.00006 -0.00002 -0.00125 -0.00127 1.90348 R32 2.54626 0.00075 0.00004 0.00248 0.00253 2.54878 R33 2.07533 -0.00222 -0.00000 -0.00498 -0.00498 2.07035 R34 2.90484 0.00499 0.00012 -0.00110 -0.00126 2.90358 R35 2.61967 0.00761 0.00027 -0.00325 -0.00299 2.61668 R36 2.06678 0.00028 -0.00003 0.00137 0.00134 2.06813 R37 2.07113 0.00011 -0.00006 0.00497 0.00491 2.07604 R38 3.24694 0.00593 -0.00024 0.01591 0.01568 3.26261 R39 3.96353 -0.00096 -0.00019 0.01923 0.01904 3.98256 R40 3.95829 0.00102 0.00010 0.00878 0.00888 3.96717 R41 3.96448 -0.00360 -0.00005 -0.00827 -0.00830 3.95618 R42 1.93251 0.00237 -0.00002 0.00362 0.00360 1.93611 R43 1.92924 -0.00013 0.00000 0.00072 0.00073 1.92996 R44 1.97908 0.00652 0.00050 -0.03475 -0.03425 1.94483 R45 1.92704 0.00031 0.00002 -0.00058 -0.00056 1.92648 R46 1.96497 -0.00127 -0.00005 0.00002 -0.00003 1.96495 R47 1.93148 -0.00026 -0.00002 -0.00019 -0.00021 1.93127 R48 1.92866 -0.00039 -0.00001 -0.00058 -0.00059 1.92807 R49 1.97923 0.00577 0.00042 -0.00248 -0.00207 1.97716 R50 1.92971 0.00003 -0.00000 0.00149 0.00149 1.93120 R51 2.84359 -0.00388 -0.00009 -0.00476 -0.00485 2.83874 R52 2.83762 0.00831 0.00007 0.00954 0.00960 2.84723 R53 3.10358 -0.00248 0.00004 -0.00076 -0.00072 3.10286 R54 2.68867 0.00080 -0.00003 0.00116 0.00113 2.68980 R55 2.07343 -0.00017 0.00001 -0.00045 -0.00044 2.07299 R56 2.07517 -0.00005 0.00001 -0.00063 -0.00062 2.07455 R57 2.06636 -0.00029 0.00000 -0.00002 -0.00002 2.06635 R58 2.70149 -0.00025 0.00009 -0.00419 -0.00410 2.69739 R59 2.06918 -0.00031 -0.00001 -0.00149 -0.00150 2.06769 R60 2.07009 0.00000 -0.00002 -0.00094 -0.00096 2.06913 R61 2.07246 0.00107 0.00002 0.00417 0.00419 2.07665 A1 2.16034 0.00143 -0.00008 0.03018 0.02997 2.19030 A2 1.94492 0.00028 0.00024 -0.02174 -0.02213 1.92278 A3 1.92847 0.00199 0.00035 0.00072 0.00014 1.92861 A4 1.81437 0.01096 -0.00007 0.02514 0.02499 1.83936 A5 1.78534 -0.00379 -0.00001 0.00419 0.00426 1.78960 A6 1.79069 -0.01431 -0.00058 -0.05233 -0.05337 1.73732 A7 2.13758 -0.00564 -0.00073 -0.01015 -0.01088 2.12670 A8 1.91393 -0.00238 -0.00014 0.01617 0.01553 1.92945 A9 1.95122 -0.00302 -0.00066 -0.01151 -0.01200 1.93922 A10 1.94341 0.00325 0.00023 -0.02859 -0.02854 1.91487 A11 1.86199 0.00345 0.00054 0.02148 0.02215 1.88414 A12 1.93179 -0.00554 0.00021 -0.02193 -0.02182 1.90998 A13 1.85943 0.00429 -0.00018 0.02600 0.02586 1.88529 A14 1.83858 0.00028 0.00003 0.01324 0.01302 1.85160 A15 1.94653 -0.01057 -0.00001 -0.01754 -0.01745 1.92908 A16 2.06633 0.01071 -0.00000 0.00099 0.00095 2.06728 A17 1.88030 0.00553 0.00020 0.00485 0.00542 1.88572 A18 1.88725 -0.00377 -0.00028 0.01648 0.01619 1.90344 A19 1.83790 -0.00206 0.00008 -0.01610 -0.01683 1.82107 A20 1.94305 -0.00146 0.00004 -0.00264 -0.00369 1.93936 A21 1.94292 -0.00509 -0.00005 -0.00492 -0.00480 1.93813 A22 1.87025 -0.00169 -0.00013 0.03034 0.03038 1.90063 A23 1.87039 0.00696 0.00026 -0.00322 -0.00358 1.86681 A24 1.84875 0.01151 -0.00020 0.00560 0.00508 1.85383 A25 2.03557 0.00328 -0.00048 0.00410 0.00371 2.03929 A26 1.88916 -0.01599 0.00063 -0.02976 -0.02871 1.86045 A27 2.11857 -0.02914 -0.00021 -0.00070 -0.00145 2.11712 A28 2.28686 0.03022 0.00024 0.01009 0.00976 2.29662 A29 1.87762 -0.00102 -0.00003 -0.00852 -0.00878 1.86883 A30 2.13802 -0.00274 -0.00013 0.01130 0.01100 2.14902 A31 1.95625 0.00820 0.00006 0.00315 0.00322 1.95947 A32 2.17987 -0.00463 0.00011 -0.01056 -0.01071 2.16916 A33 1.84385 -0.00023 -0.00001 0.00411 0.00396 1.84780 A34 2.00615 -0.02319 0.00006 0.00442 0.00430 2.01045 A35 2.41134 0.02395 -0.00013 -0.01290 -0.01299 2.39835 A36 2.30543 0.00261 -0.00007 0.01055 0.01020 2.31563 A37 1.89464 -0.00273 0.00004 -0.00785 -0.00799 1.88666 A38 2.07835 0.00030 0.00006 0.00053 0.00049 2.07884 A39 2.26415 -0.00045 -0.00005 0.00322 0.00306 2.26721 A40 1.93603 -0.00161 -0.00007 -0.00112 -0.00115 1.93488 A41 2.08228 0.00206 0.00012 -0.00137 -0.00136 2.08092 A42 1.98635 -0.00058 0.00001 -0.00038 -0.00038 1.98597 A43 2.18965 0.00130 0.00002 0.00101 0.00105 2.19071 A44 2.10612 -0.00070 -0.00003 -0.00047 -0.00051 2.10561 A45 2.04930 -0.00033 0.00000 -0.00016 -0.00014 2.04916 A46 2.14778 0.00115 0.00003 -0.00034 -0.00034 2.14744 A47 2.08601 -0.00082 -0.00003 0.00051 0.00050 2.08650 A48 2.03816 -0.00000 0.00006 0.00338 0.00299 2.04116 A49 2.13940 -0.00025 0.00004 0.00331 0.00290 2.14230 A50 2.06006 0.00011 0.00007 0.00896 0.00857 2.06864 A51 1.98505 -0.00148 -0.00003 0.00041 0.00041 1.98546 A52 1.85213 -0.00421 -0.00006 0.00913 0.00918 1.86131 A53 2.20767 0.00387 0.00006 -0.00920 -0.00930 2.19837 A54 2.22331 0.00033 -0.00000 0.00017 0.00019 2.22350 A55 1.94784 -0.00321 -0.00018 -0.01066 -0.01116 1.93668 A56 1.76428 0.00696 0.00047 -0.01121 -0.01248 1.75180 A57 1.99888 0.00109 -0.00022 0.02768 0.02804 2.02692 A58 1.91369 -0.00263 0.00055 -0.02692 -0.02615 1.88754 A59 1.85057 0.00271 0.00057 -0.00705 -0.00643 1.84415 A60 1.98980 -0.00537 -0.00122 0.02594 0.02496 2.01476 A61 1.82451 -0.01328 -0.00012 -0.03025 -0.03183 1.79269 A62 1.95488 0.00234 0.00013 -0.01267 -0.01176 1.94312 A63 1.95232 0.00443 -0.00028 0.01300 0.01296 1.96528 A64 1.94937 0.00173 0.00052 0.01475 0.01534 1.96471 A65 1.90710 0.00727 -0.00029 0.00995 0.01005 1.91715 A66 1.87625 -0.00221 0.00002 0.00570 0.00534 1.88159 A67 1.91518 0.00937 0.00146 -0.04659 -0.04513 1.87005 A68 1.58916 -0.00594 -0.00001 -0.01747 -0.01750 1.57165 A69 1.55851 0.00559 0.00011 0.00795 0.00803 1.56654 A70 1.52976 -0.00768 -0.00036 0.04358 0.04332 1.57308 A71 1.61007 0.00800 0.00035 -0.03305 -0.03284 1.57723 A72 2.03335 0.00232 -0.00035 0.01955 0.01911 2.05246 A73 1.98383 -0.00094 -0.00037 -0.00306 -0.00340 1.98042 A74 1.81280 -0.00096 0.00020 0.02556 0.02557 1.83838 A75 1.85093 -0.00090 0.00016 -0.01463 -0.01440 1.83653 A76 1.86766 0.00023 0.00037 -0.02027 -0.02019 1.84747 A77 1.91027 0.00028 0.00003 -0.00918 -0.00917 1.90110 A78 1.97715 0.00091 0.00000 -0.00054 -0.00055 1.97660 A79 1.88047 -0.00037 -0.00017 0.00138 0.00122 1.88169 A80 1.93893 -0.00031 0.00019 0.00944 0.00963 1.94855 A81 1.88006 -0.00045 -0.00003 -0.00227 -0.00230 1.87776 A82 1.88409 -0.00037 -0.00005 -0.00493 -0.00501 1.87908 A83 1.90121 0.00059 0.00004 -0.00355 -0.00350 1.89771 A84 2.00812 -0.00072 0.00015 -0.00441 -0.00436 2.00376 A85 1.75818 -0.00356 -0.00021 0.01968 0.01954 1.77773 A86 2.03817 -0.00077 -0.00014 -0.00809 -0.00824 2.02993 A87 1.87319 0.00281 0.00017 0.00391 0.00414 1.87733 A88 1.87587 -0.00024 -0.00002 0.00439 0.00430 1.88017 A89 1.89857 0.00304 0.00006 -0.01494 -0.01484 1.88373 A90 1.87459 0.00064 -0.00016 0.00531 0.00513 1.87972 A91 1.82959 0.00439 0.00025 -0.00344 -0.00319 1.82639 A92 1.67348 0.00090 0.00011 0.00389 0.00398 1.67746 A93 2.15285 -0.00223 0.00013 -0.00624 -0.00611 2.14675 A94 1.93983 0.00026 -0.00001 0.00603 0.00600 1.94583 A95 1.92595 -0.00253 -0.00029 -0.00316 -0.00344 1.92251 A96 2.08876 0.00196 0.00013 -0.00138 -0.00124 2.08751 A97 1.89136 -0.00037 0.00004 0.00157 0.00161 1.89297 A98 1.91595 -0.00031 -0.00001 -0.00417 -0.00418 1.91177 A99 1.94295 0.00027 -0.00000 0.00382 0.00381 1.94677 A100 1.89521 0.00016 -0.00002 0.00040 0.00038 1.89558 A101 1.91827 0.00022 0.00001 -0.00068 -0.00068 1.91759 A102 1.89956 0.00003 -0.00001 -0.00102 -0.00103 1.89854 A103 2.03345 -0.00072 0.00015 -0.00642 -0.00627 2.02718 A104 1.92404 0.00127 0.00008 -0.00096 -0.00091 1.92313 A105 1.87243 0.00054 0.00003 0.00395 0.00396 1.87639 A106 1.95370 -0.00324 -0.00034 -0.00762 -0.00798 1.94572 A107 1.90716 0.00027 -0.00003 0.01002 0.00996 1.91712 A108 1.90269 0.00069 0.00015 -0.00458 -0.00446 1.89824 A109 1.90315 0.00053 0.00012 -0.00018 -0.00006 1.90309 A110 3.16858 0.01359 0.00045 -0.02510 -0.02480 3.14377 A111 3.13983 0.00032 -0.00001 0.01053 0.01049 3.15032 A112 2.90708 -0.00288 -0.00040 0.01287 0.01230 2.91938 A113 3.12285 0.00038 -0.00029 -0.00412 -0.00444 3.11840 D1 0.09201 -0.00359 0.00144 -0.07892 -0.07682 0.01519 D2 2.45661 0.00740 0.00146 -0.03528 -0.03363 2.42298 D3 -1.97164 0.00204 0.00125 -0.04006 -0.03965 -2.01129 D4 -0.73854 0.00267 -0.00115 0.04866 0.04728 -0.69127 D5 -3.06932 0.00232 -0.00129 0.00735 0.00607 -3.06325 D6 1.33668 -0.00395 -0.00104 -0.00509 -0.00591 1.33078 D7 0.71061 -0.00150 -0.00167 -0.07828 -0.07984 0.63078 D8 -1.35085 -0.00238 -0.00185 -0.10826 -0.10998 -1.46083 D9 2.85465 -0.00799 -0.00135 -0.11424 -0.11583 2.73882 D10 -3.11149 0.00397 -0.00023 -0.02865 -0.02910 -3.14059 D11 -1.07643 0.00537 0.00001 -0.02408 -0.02410 -1.10053 D12 1.05976 0.00177 0.00010 -0.06137 -0.06169 0.99806 D13 -0.97774 -0.00070 -0.00010 -0.04317 -0.04307 -1.02081 D14 1.05732 0.00070 0.00014 -0.03860 -0.03807 1.01925 D15 -3.08968 -0.00291 0.00024 -0.07588 -0.07566 3.11785 D16 1.04001 0.00296 0.00055 -0.01432 -0.01373 1.02628 D17 3.07507 0.00436 0.00080 -0.00975 -0.00873 3.06634 D18 -1.07193 0.00075 0.00089 -0.04704 -0.04632 -1.11825 D19 2.46485 0.00485 -0.00025 0.01034 0.01023 2.47508 D20 -1.80883 0.00274 -0.00010 0.01965 0.01957 -1.78926 D21 0.20229 -0.00007 -0.00029 0.03293 0.03234 0.23464 D22 -0.62422 0.00286 0.00161 -0.08364 -0.08211 -0.70633 D23 -2.65739 0.00348 0.00078 -0.04210 -0.04132 -2.69872 D24 1.47846 0.00477 0.00206 -0.08091 -0.07882 1.39964 D25 -2.71110 -0.00179 0.00179 -0.11518 -0.11361 -2.82471 D26 1.53891 -0.00117 0.00097 -0.07364 -0.07282 1.46609 D27 -0.60842 0.00013 0.00225 -0.11245 -0.11032 -0.71874 D28 1.56576 -0.00540 0.00165 -0.12036 -0.11877 1.44699 D29 -0.46742 -0.00479 0.00083 -0.07881 -0.07798 -0.54539 D30 -2.61474 -0.00349 0.00211 -0.11763 -0.11548 -2.73022 D31 2.40787 0.00966 -0.00092 0.02779 0.02691 2.43478 D32 -1.86140 0.01976 -0.00126 0.04945 0.04833 -1.81307 D33 0.16303 0.00385 -0.00046 0.02840 0.02817 0.19120 D34 0.72061 0.00762 0.00012 -0.01032 -0.01069 0.70991 D35 -2.40050 0.00370 -0.00047 -0.07308 -0.07421 -2.47471 D36 2.79641 0.00676 -0.00010 0.00190 0.00200 2.79841 D37 -0.32470 0.00284 -0.00068 -0.06086 -0.06152 -0.38622 D38 -1.29133 0.00833 -0.00044 -0.00726 -0.00714 -1.29847 D39 1.87075 0.00442 -0.00102 -0.07002 -0.07066 1.80008 D40 -0.46671 -0.00275 0.00110 -0.07618 -0.07485 -0.54156 D41 -2.58041 0.00223 0.00047 -0.06807 -0.06771 -2.64812 D42 1.59491 0.00028 0.00055 -0.07567 -0.07539 1.51952 D43 -2.65696 -0.00417 0.00130 -0.06991 -0.06816 -2.72512 D44 1.51253 0.00081 0.00068 -0.06181 -0.06103 1.45151 D45 -0.59534 -0.00114 0.00075 -0.06941 -0.06870 -0.66404 D46 1.54513 -0.00912 0.00141 -0.05730 -0.05559 1.48954 D47 -0.56856 -0.00414 0.00078 -0.04919 -0.04845 -0.61702 D48 -2.67643 -0.00609 0.00086 -0.05679 -0.05613 -2.73256 D49 -0.10233 -0.00080 -0.00028 -0.03992 -0.03970 -0.14203 D50 -3.10624 -0.00677 -0.00065 -0.06841 -0.06879 3.10815 D51 3.02305 0.00273 0.00018 0.00993 0.01018 3.03323 D52 0.01914 -0.00324 -0.00019 -0.01857 -0.01891 0.00023 D53 3.10029 0.00378 0.00061 0.05741 0.05819 -3.12470 D54 -0.02891 0.00366 0.00042 0.04944 0.05005 0.02114 D55 -0.02296 0.00059 0.00009 0.00117 0.00138 -0.02157 D56 3.13102 0.00047 -0.00010 -0.00680 -0.00676 3.12427 D57 -0.00671 0.00456 0.00021 0.02751 0.02795 0.02125 D58 2.95307 0.01022 -0.00011 0.00785 0.00762 2.96069 D59 -3.00670 -0.00179 -0.00015 -0.00389 -0.00359 -3.01029 D60 -0.04692 0.00387 -0.00048 -0.02354 -0.02392 -0.07084 D61 3.02472 -0.00216 0.00036 0.01058 0.01101 3.03573 D62 -0.00808 -0.00412 -0.00015 -0.02593 -0.02603 -0.03411 D63 0.13145 -0.00046 0.00076 0.03352 0.03451 0.16596 D64 -2.90135 -0.00242 0.00025 -0.00299 -0.00253 -2.90387 D65 0.83071 0.00154 0.00016 -0.00665 -0.00671 0.82399 D66 -2.32869 0.00186 -0.00012 -0.01320 -0.01345 -2.34214 D67 -2.57497 0.00263 -0.00028 -0.03136 -0.03205 -2.60702 D68 0.54881 0.00295 -0.00055 -0.03791 -0.03878 0.51003 D69 -2.02832 0.00012 0.00036 -0.02531 -0.02486 -2.05319 D70 -0.08198 0.00028 0.00038 -0.00763 -0.00737 -0.08935 D71 1.94225 -0.00337 0.00010 -0.00520 -0.00522 1.93703 D72 0.70359 0.00085 -0.00020 -0.05224 -0.05192 0.65167 D73 2.64994 0.00101 -0.00019 -0.03456 -0.03443 2.61551 D74 -1.60902 -0.00264 -0.00047 -0.03214 -0.03228 -1.64130 D75 -0.04141 -0.00160 -0.00041 -0.01193 -0.01243 -0.05384 D76 -3.14096 -0.00194 -0.00030 -0.03300 -0.03353 3.10870 D77 2.98213 0.00040 0.00014 0.02737 0.02754 3.00967 D78 -0.11742 0.00006 0.00025 0.00630 0.00645 -0.11097 D79 0.01932 0.00215 0.00004 0.01536 0.01527 0.03459 D80 -3.13481 0.00231 0.00023 0.02333 0.02348 -3.11133 D81 -3.02994 0.00029 -0.00039 -0.01645 -0.01669 -3.04664 D82 0.09911 0.00045 -0.00019 -0.00847 -0.00848 0.09063 D83 -3.11499 0.00017 -0.00006 0.00192 0.00189 -3.11310 D84 0.07602 -0.00019 -0.00021 -0.00181 -0.00202 0.07399 D85 0.06368 -0.00008 0.00004 -0.01679 -0.01677 0.04691 D86 -3.02849 -0.00044 -0.00011 -0.02052 -0.02069 -3.04918 D87 -3.12254 0.00023 -0.00000 -0.00361 -0.00357 -3.12610 D88 0.00383 0.00019 0.00008 -0.00191 -0.00176 0.00206 D89 0.07162 -0.00016 -0.00016 -0.00758 -0.00774 0.06388 D90 -3.08520 -0.00020 -0.00008 -0.00588 -0.00594 -3.09113 D91 -3.03215 0.00002 -0.00002 -0.01018 -0.01024 -3.04239 D92 -0.21695 -0.00042 0.00063 0.04585 0.04655 -0.17040 D93 0.12411 0.00004 -0.00009 -0.01182 -0.01197 0.11213 D94 2.93931 -0.00040 0.00056 0.04421 0.04481 2.98413 D95 -0.03869 0.00018 0.00002 0.00069 0.00071 -0.03798 D96 3.08737 0.00014 0.00010 0.00243 0.00255 3.08992 D97 3.11342 -0.00029 0.00028 0.01423 0.01434 3.12776 D98 -0.01319 -0.00042 0.00004 0.00456 0.00448 -0.00871 D99 0.55879 0.00284 -0.00118 0.09123 0.08958 0.64837 D100 2.67613 -0.00167 -0.00081 0.06513 0.06389 2.74002 D101 -1.53344 0.00136 -0.00065 0.08774 0.08708 -1.44636 D102 -1.49939 0.00404 -0.00148 0.12013 0.11831 -1.38108 D103 0.61795 -0.00047 -0.00110 0.09403 0.09262 0.71057 D104 2.69156 0.00256 -0.00095 0.11663 0.11581 2.80737 D105 2.71237 0.00594 -0.00177 0.13115 0.12909 2.84146 D106 -1.45348 0.00143 -0.00140 0.10505 0.10340 -1.35008 D107 0.62014 0.00446 -0.00124 0.12766 0.12659 0.74673 D108 -1.73541 0.00113 0.00366 -0.07414 -0.07054 -1.80595 D109 0.42036 -0.00027 0.00371 -0.07503 -0.07142 0.34894 D110 2.52739 -0.00491 0.00403 -0.09795 -0.09377 2.43362 D111 1.44630 0.00286 0.00204 0.05826 0.06029 1.50659 D112 -0.87084 0.00225 0.00182 0.06482 0.06664 -0.80421 D113 -2.84108 0.00365 0.00203 0.06764 0.06969 -2.77139 D114 0.07991 0.00172 0.00039 0.00331 0.00385 0.08376 D115 2.24008 0.00162 0.00002 -0.00322 -0.00312 2.23696 D116 -1.96863 0.00086 -0.00002 0.00033 0.00031 -1.96831 D117 2.98651 -0.00140 -0.00004 0.01661 0.01664 3.00315 D118 -1.13650 -0.00150 -0.00041 0.01008 0.00967 -1.12684 D119 0.93798 -0.00226 -0.00044 0.01363 0.01310 0.95108 D120 -2.76369 0.00021 0.00039 0.00774 0.00816 -2.75552 D121 -0.69185 0.00006 0.00017 0.00390 0.00410 -0.68775 D122 1.39228 0.00024 0.00027 0.00348 0.00374 1.39601 D123 -0.60943 0.00014 -0.00006 -0.00289 -0.00299 -0.61242 D124 1.46241 -0.00000 -0.00029 -0.00673 -0.00705 1.45536 D125 -2.73665 0.00017 -0.00019 -0.00715 -0.00741 -2.74407 D126 1.46484 -0.00054 -0.00011 0.00372 0.00358 1.46842 D127 -2.74651 -0.00068 -0.00034 -0.00012 -0.00048 -2.74699 D128 -0.66238 -0.00051 -0.00023 -0.00054 -0.00085 -0.66323 D129 -2.85170 -0.00131 -0.00011 0.00098 0.00082 -2.85088 D130 -0.77389 -0.00158 -0.00025 -0.00124 -0.00157 -0.77546 D131 1.30729 -0.00126 -0.00019 0.00078 0.00057 1.30787 D132 0.52441 0.00156 0.00029 -0.01189 -0.01148 0.51292 D133 2.60221 0.00130 0.00015 -0.01412 -0.01386 2.58835 D134 -1.59979 0.00162 0.00021 -0.01209 -0.01172 -1.61151 D135 -2.94778 0.00038 0.00002 -0.00910 -0.00935 -2.95713 D136 -0.93995 0.00124 0.00015 0.00554 0.00557 -0.93439 D137 1.11191 0.00219 0.00003 -0.00335 -0.00348 1.10843 D138 0.21256 -0.00000 0.00031 -0.00499 -0.00491 0.20766 D139 2.22039 0.00086 0.00045 0.00966 0.01001 2.23040 D140 -2.01094 0.00181 0.00033 0.00076 0.00096 -2.00997 D141 -1.87035 0.00117 0.00022 0.00101 0.00121 -1.86914 D142 0.07117 0.00235 0.00009 0.01021 0.01032 0.08149 D143 2.52410 -0.00342 -0.00003 0.00384 0.00381 2.52791 D144 2.35156 -0.00000 0.00009 -0.02791 -0.02781 2.32375 D145 -1.86441 -0.00021 0.00008 -0.02888 -0.02880 -1.89321 D146 0.24002 -0.00020 0.00006 -0.03046 -0.03041 0.20961 D147 0.82538 -0.00042 -0.00033 0.02595 0.02563 0.85101 D148 2.90039 0.00093 -0.00031 0.03980 0.03951 2.93990 D149 -1.29567 0.00002 -0.00034 0.03764 0.03727 -1.25840 Item Value Threshold Converged? Maximum Force 0.030218 0.000450 NO RMS Force 0.004952 0.000300 NO Maximum Displacement 1.315490 0.001800 NO RMS Displacement 0.298610 0.001200 NO Predicted change in Energy=-6.894023D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 19:59:17 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.102130 14.624749 -1.208119 2 8 0 20.926311 14.377544 -2.419905 3 8 0 20.298948 13.955562 0.148658 4 8 0 20.025833 16.263513 -0.887512 5 6 0 20.672707 17.225668 -1.721734 6 1 0 20.624647 16.918348 -2.771432 7 1 0 21.730001 17.337121 -1.449992 8 6 0 20.000812 18.578424 -1.559876 9 1 0 20.539959 19.266987 -2.222632 10 8 0 18.605295 18.516431 -2.007307 11 6 0 17.783312 19.276935 -1.187857 12 1 0 17.039157 19.819277 -1.773878 13 7 0 17.008040 18.349386 -0.273341 14 6 0 17.595392 17.271198 0.296783 15 1 0 18.595991 16.935232 0.040191 16 7 0 16.764721 16.608148 1.094278 17 6 0 15.546923 17.281376 1.020502 18 6 0 14.255668 17.000637 1.549531 19 8 0 13.856967 16.020848 2.196547 20 7 0 13.344281 18.030600 1.225355 21 1 0 12.413962 17.887935 1.604000 22 6 0 13.619352 19.123244 0.427550 23 7 0 12.624781 20.024314 0.239159 24 1 0 12.803207 20.772664 -0.414330 25 1 0 11.675436 19.856965 0.531296 26 7 0 14.792708 19.325137 -0.132957 27 6 0 15.713285 18.391053 0.181965 28 6 0 19.921745 19.200819 -0.136692 29 1 0 19.688726 18.436593 0.612948 30 6 0 18.689507 20.104377 -0.298024 31 1 0 18.208142 20.332872 0.657904 32 1 0 18.982929 21.055818 -0.762319 33 8 0 21.067233 19.832651 0.317185 34 78 0 17.444755 14.787852 1.741694 35 7 0 19.299998 15.655549 2.238337 36 7 0 15.577394 13.940423 1.292216 37 7 0 18.273665 12.878043 1.961607 38 1 0 17.684731 12.114725 1.627690 39 1 0 19.107689 12.931915 1.332177 40 1 0 18.601367 12.631603 2.897690 41 1 0 15.428626 13.035318 1.737105 42 1 0 14.842123 14.587105 1.642033 43 1 0 15.452648 13.815413 0.285607 44 1 0 19.392297 16.670597 2.134187 45 1 0 19.599734 15.455624 3.193965 46 1 0 19.977585 15.242916 1.582764 47 15 0 21.822262 18.767664 1.447025 48 8 0 22.703358 17.829754 0.672052 49 8 0 20.699560 18.294722 2.333576 50 8 0 22.701440 19.922338 2.215017 51 6 0 24.107801 19.990269 2.006329 52 1 0 24.380181 21.035162 1.813004 53 1 0 24.629924 19.653863 2.911531 54 1 0 24.419812 19.363371 1.166501 55 8 0 18.487105 14.329302 -1.527803 56 6 0 18.009899 14.756677 -2.803379 57 1 0 18.685759 14.415153 -3.593182 58 1 0 17.017389 14.317433 -2.947867 59 1 0 17.928686 15.851296 -2.856568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1148188 0.0815538 0.0643203 Leave Link 202 at Mon Dec 8 19:59:17 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4913.3580668453 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 19:59:17 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= 19306 NPrTT= 120500 LenC2= 16048 LenP2D= 53715. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.06D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 568 569 569 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 19:59:17 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 19:59:18 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.198590 -0.157753 0.323036 Rot= 0.999986 0.000277 -0.004732 -0.002443 Ang= 0.61 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31210732110 Leave Link 401 at Mon Dec 8 19:59:19 2025, MaxMem= 4026531840 cpu: 38.6 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.30859389672 DIIS: error= 7.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.30859389672 IErMin= 1 ErrMin= 7.85D-03 ErrMax= 7.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.307 Goal= None Shift= 0.000 GapD= 1.307 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.09D-03 MaxDP=6.12D-02 OVMax= 6.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-03 CP: 9.97D-01 E= -2465.49422071471 Delta-E= -0.185626817994 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.49422071471 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-03 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: -0.910D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.898D-02 0.101D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=2.09D-02 DE=-1.86D-01 OVMax= 1.76D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.63D-04 CP: 9.96D-01 1.05D+00 E= -2465.49078332120 Delta-E= 0.003437393508 Rises=F Damp=F DIIS: error= 2.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.49422071471 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 4.30D-03 IDIUse=3 WtCom= 1.59D-01 WtEn= 8.41D-01 Coeff-Com: -0.385D-01 0.641D+00 0.397D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.612D-02 0.642D+00 0.364D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.49D-02 DE= 3.44D-03 OVMax= 1.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.70D-05 CP: 9.97D-01 1.07D+00 4.57D-01 E= -2465.49860637645 Delta-E= -0.007823055251 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.49860637645 IErMin= 4 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 4.30D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.164D-01 0.222D+00 0.149D+00 0.646D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.164D-01 0.221D+00 0.148D+00 0.647D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.15D-03 DE=-7.82D-03 OVMax= 2.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 9.97D-01 1.07D+00 4.80D-01 8.06D-01 E= -2465.49866151568 Delta-E= -0.000055139228 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.49866151568 IErMin= 5 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.363D-02 0.315D-01 0.266D-01 0.425D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.338D+00 0.662D+00 Coeff: -0.362D-02 0.315D-01 0.265D-01 0.425D+00 0.521D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=9.34D-04 DE=-5.51D-05 OVMax= 1.66D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.06D-06 CP: 9.97D-01 1.08D+00 4.77D-01 9.16D-01 6.45D-01 E= -2465.49871100495 Delta-E= -0.000049489274 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.49871100495 IErMin= 6 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 6.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03-0.451D-02-0.233D-03 0.152D+00 0.250D+00 0.603D+00 Coeff: -0.421D-03-0.451D-02-0.233D-03 0.152D+00 0.250D+00 0.603D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=2.77D-04 DE=-4.95D-05 OVMax= 7.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 9.97D-01 1.08D+00 4.80D-01 9.31D-01 6.96D-01 CP: 6.75D-01 E= -2465.49871265987 Delta-E= -0.000001654919 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.49871265987 IErMin= 7 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.813D-02-0.420D-02 0.437D-01 0.981D-01 0.419D+00 Coeff-Com: 0.452D+00 Coeff: 0.235D-03-0.813D-02-0.420D-02 0.437D-01 0.981D-01 0.419D+00 Coeff: 0.452D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.22D-04 DE=-1.65D-06 OVMax= 3.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 9.97D-01 1.08D+00 4.80D-01 9.38D-01 6.96D-01 CP: 7.93D-01 6.23D-01 E= -2465.49871361752 Delta-E= -0.000000957644 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.49871361752 IErMin= 8 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.408D-02-0.229D-02 0.774D-02 0.276D-01 0.164D+00 Coeff-Com: 0.240D+00 0.567D+00 Coeff: 0.179D-03-0.408D-02-0.229D-02 0.774D-02 0.276D-01 0.164D+00 Coeff: 0.240D+00 0.567D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=4.93D-05 DE=-9.58D-07 OVMax= 8.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 9.97D-01 1.08D+00 4.80D-01 9.39D-01 7.02D-01 CP: 8.11D-01 6.98D-01 7.98D-01 E= -2465.49871367018 Delta-E= -0.000000052661 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.49871367018 IErMin= 9 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-04-0.728D-03-0.469D-03-0.407D-02-0.306D-02 0.123D-01 Coeff-Com: 0.474D-01 0.318D+00 0.631D+00 Coeff: 0.553D-04-0.728D-03-0.469D-03-0.407D-02-0.306D-02 0.123D-01 Coeff: 0.474D-01 0.318D+00 0.631D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=3.33D-05 DE=-5.27D-08 OVMax= 3.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 9.97D-01 1.08D+00 4.80D-01 9.40D-01 7.05D-01 CP: 8.24D-01 7.14D-01 9.18D-01 8.55D-01 E= -2465.49871368007 Delta-E= -0.000000009893 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.49871368007 IErMin=10 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-05 0.294D-03 0.129D-03-0.405D-02-0.709D-02-0.228D-01 Coeff-Com: -0.146D-01 0.972D-01 0.406D+00 0.545D+00 Coeff: 0.404D-05 0.294D-03 0.129D-03-0.405D-02-0.709D-02-0.228D-01 Coeff: -0.146D-01 0.972D-01 0.406D+00 0.545D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.49D-05 DE=-9.89D-09 OVMax= 1.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 9.97D-01 1.08D+00 4.80D-01 9.41D-01 7.05D-01 CP: 8.27D-01 7.28D-01 9.55D-01 9.47D-01 7.01D-01 E= -2465.49871368203 Delta-E= -0.000000001959 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.49871368203 IErMin=11 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-05 0.261D-03 0.135D-03-0.149D-02-0.322D-02-0.134D-01 Coeff-Com: -0.138D-01 0.411D-02 0.119D+00 0.272D+00 0.636D+00 Coeff: -0.571D-05 0.261D-03 0.135D-03-0.149D-02-0.322D-02-0.134D-01 Coeff: -0.138D-01 0.411D-02 0.119D+00 0.272D+00 0.636D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=6.03D-06 DE=-1.96D-09 OVMax= 5.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 9.97D-01 1.08D+00 4.80D-01 9.41D-01 7.06D-01 CP: 8.28D-01 7.31D-01 9.68D-01 9.77D-01 7.67D-01 CP: 8.16D-01 E= -2465.49871368230 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.49871368230 IErMin=12 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-05 0.939D-04 0.497D-04-0.305D-03-0.835D-03-0.406D-02 Coeff-Com: -0.500D-02-0.785D-02 0.161D-01 0.754D-01 0.322D+00 0.605D+00 Coeff: -0.308D-05 0.939D-04 0.497D-04-0.305D-03-0.835D-03-0.406D-02 Coeff: -0.500D-02-0.785D-02 0.161D-01 0.754D-01 0.322D+00 0.605D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.80D-06 DE=-2.69D-10 OVMax= 1.66D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.64D-09 CP: 9.97D-01 1.08D+00 4.80D-01 9.41D-01 7.06D-01 CP: 8.28D-01 7.32D-01 9.69D-01 9.87D-01 7.86D-01 CP: 8.97D-01 7.34D-01 E= -2465.49871368242 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.49871368242 IErMin=13 ErrMin= 7.78D-08 ErrMax= 7.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.163D-04 0.879D-05 0.497D-04-0.387D-05-0.359D-03 Coeff-Com: -0.897D-03-0.547D-02-0.887D-02 0.353D-02 0.962D-01 0.366D+00 Coeff-Com: 0.550D+00 Coeff: -0.105D-05 0.163D-04 0.879D-05 0.497D-04-0.387D-05-0.359D-03 Coeff: -0.897D-03-0.547D-02-0.887D-02 0.353D-02 0.962D-01 0.366D+00 Coeff: 0.550D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=6.75D-07 DE=-1.26D-10 OVMax= 6.59D-07 SCF Done: E(RB3LYP) = -2465.49871368 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0386 KE= 2.373899543954D+03 PE=-1.559706330323D+04 EE= 5.844306978748D+03 Leave Link 502 at Mon Dec 8 20:00:00 2025, MaxMem= 4026531840 cpu: 988.7 elap: 41.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:00:01 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= 19306 NPrTT= 120500 LenC2= 16048 LenP2D= 53715. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:00:01 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:00:01 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:00:11 2025, MaxMem= 4026531840 cpu: 248.3 elap: 10.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-9.45429846D+00-1.03242888D+00 1.27646577D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002528288 -0.005256475 0.005439147 2 8 0.001855035 -0.000375369 -0.000219222 3 8 -0.003986661 0.000816321 0.003489150 4 8 0.001113441 -0.003813111 0.002175444 5 6 0.001878125 0.003370789 -0.004950661 6 1 -0.001582861 -0.001873330 0.000512957 7 1 -0.002669709 -0.001038105 0.003967402 8 6 0.005490272 0.001705574 0.002666557 9 1 -0.000872470 0.002773927 0.000142088 10 8 0.000992847 -0.004040987 -0.006028728 11 6 0.001843891 0.000492294 0.007048130 12 1 -0.001367114 -0.000378076 0.000840356 13 7 -0.002356314 -0.004336135 -0.002583298 14 6 -0.004914368 -0.004552591 0.001292116 15 1 -0.002653806 -0.000384559 -0.001758721 16 7 0.000667280 0.002021461 -0.003439065 17 6 0.002785108 0.000830540 0.000500083 18 6 0.000391160 -0.000328176 0.002986667 19 8 0.000795237 0.000187503 -0.001593332 20 7 -0.000139723 0.000708467 -0.001145295 21 1 0.000172520 0.000083913 0.000114355 22 6 0.001621493 -0.001455392 0.000203547 23 7 -0.000635806 0.001346825 0.000213672 24 1 -0.000201688 0.000071138 0.000092313 25 1 -0.000343742 -0.000153784 -0.000564162 26 7 -0.001401721 0.000627738 -0.000028508 27 6 -0.000967454 0.001684790 -0.001535985 28 6 -0.014919295 -0.007530183 -0.011439946 29 1 -0.004602682 0.001195383 -0.008675857 30 6 0.004008621 0.016017377 0.008429519 31 1 0.001789337 0.002152804 0.000152826 32 1 -0.001493894 -0.002218015 -0.002551013 33 8 0.006295247 -0.003727447 0.005415158 34 78 0.000563937 0.000464944 0.001089676 35 7 -0.009744826 -0.007774213 0.000046502 36 7 -0.001576255 0.001550021 -0.000496400 37 7 0.011196923 0.002264370 0.001272348 38 1 0.000375773 0.000430452 0.000016952 39 1 -0.000263730 0.003691235 -0.004342401 40 1 -0.001291219 -0.000023514 0.000084083 41 1 -0.000731874 -0.000407873 0.000382362 42 1 0.000826891 -0.000743128 0.000492964 43 1 0.001159966 0.000095515 -0.000198549 44 1 0.005487388 0.008360538 0.003177079 45 1 -0.000048787 0.000296275 -0.000686444 46 1 0.005956967 -0.005702488 -0.006342952 47 15 0.017656233 0.013332093 -0.010993997 48 8 -0.003227342 0.000881621 0.005219518 49 8 -0.005470717 -0.008197678 0.011612521 50 8 -0.005098091 -0.005036885 0.000875178 51 6 0.002647433 0.000430947 0.000017522 52 1 -0.000697643 -0.000197110 0.000045717 53 1 -0.000110367 0.000141071 0.000130599 54 1 -0.000539697 0.000119334 0.000238889 55 8 -0.000839426 0.002264319 0.000869172 56 6 0.000810788 0.000037296 -0.001564768 57 1 -0.000826224 -0.000296051 -0.000866556 58 1 -0.000363487 -0.000349416 -0.000245597 59 1 0.000085370 -0.000256785 0.000998887 ------------------------------------------------------------------- Cartesian Forces: Max 0.017656233 RMS 0.004081767 Leave Link 716 at Mon Dec 8 20:00:11 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 0.060543321 RMS 0.009113050 Search for a local minimum. Step number 74 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91131D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 73 74 DE= -6.12D-03 DEPred=-6.89D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 3.8258D+00 1.8899D+00 Trust test= 8.88D-01 RLast= 6.30D-01 DXMaxT set to 2.27D+00 ITU= 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 ITU= 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00115 0.00121 0.00249 0.00399 Eigenvalues --- 0.00457 0.00674 0.00692 0.00723 0.01124 Eigenvalues --- 0.01225 0.01373 0.01559 0.01607 0.01665 Eigenvalues --- 0.01880 0.01909 0.01974 0.02032 0.02125 Eigenvalues --- 0.02255 0.02368 0.02413 0.02683 0.02796 Eigenvalues --- 0.02867 0.03075 0.03219 0.03358 0.03465 Eigenvalues --- 0.03509 0.03610 0.03871 0.03990 0.04184 Eigenvalues --- 0.04542 0.04731 0.04953 0.05246 0.05589 Eigenvalues --- 0.05776 0.05796 0.05972 0.06409 0.06481 Eigenvalues --- 0.06717 0.06865 0.07241 0.07705 0.08475 Eigenvalues --- 0.08587 0.09843 0.09869 0.09919 0.10187 Eigenvalues --- 0.10517 0.10766 0.11234 0.12039 0.12689 Eigenvalues --- 0.13267 0.13491 0.13773 0.14098 0.14900 Eigenvalues --- 0.15162 0.15230 0.15303 0.15501 0.15758 Eigenvalues --- 0.15821 0.15912 0.15956 0.15986 0.15992 Eigenvalues --- 0.15996 0.16008 0.16032 0.16088 0.16254 Eigenvalues --- 0.16381 0.16604 0.16703 0.16879 0.17137 Eigenvalues --- 0.17389 0.17745 0.18096 0.19066 0.20007 Eigenvalues --- 0.20536 0.20893 0.21061 0.21511 0.22299 Eigenvalues --- 0.23612 0.23787 0.23843 0.24302 0.24355 Eigenvalues --- 0.24957 0.25114 0.25157 0.25344 0.25398 Eigenvalues --- 0.26037 0.27489 0.28242 0.28370 0.29276 Eigenvalues --- 0.30566 0.31653 0.31840 0.32516 0.33477 Eigenvalues --- 0.33909 0.33982 0.34181 0.34256 0.34346 Eigenvalues --- 0.34374 0.34394 0.34459 0.34491 0.34591 Eigenvalues --- 0.34664 0.34785 0.34975 0.35060 0.35425 Eigenvalues --- 0.35984 0.36670 0.36899 0.38554 0.39094 Eigenvalues --- 0.40067 0.41269 0.42442 0.42698 0.42841 Eigenvalues --- 0.43338 0.43419 0.43536 0.43625 0.43820 Eigenvalues --- 0.43935 0.44061 0.44306 0.44432 0.45222 Eigenvalues --- 0.47425 0.48428 0.49667 0.50237 0.50651 Eigenvalues --- 0.53567 0.54629 0.56748 0.58730 0.60848 Eigenvalues --- 0.62563 0.64884 0.65596 0.66865 0.68323 Eigenvalues --- 0.75526 0.88962 1.01222 1.95265 4.73512 Eigenvalues --- 38.20397 RFO step: Lambda=-1.40775133D-02 EMin= 1.58218620D-04 Quartic linear search produced a step of 0.01726. Iteration 1 RMS(Cart)= 0.16465709 RMS(Int)= 0.00299103 Iteration 2 RMS(Cart)= 0.00957180 RMS(Int)= 0.00030735 Iteration 3 RMS(Cart)= 0.00001877 RMS(Int)= 0.00030714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030714 ITry= 1 IFail=0 DXMaxC= 7.73D-01 DCOld= 1.00D+10 DXMaxT= 2.27D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80852 0.00127 0.00002 0.00007 0.00009 2.80862 R2 2.88293 0.00223 -0.00007 0.00090 0.00083 2.88376 R3 3.15882 0.00157 0.00037 0.00374 0.00411 3.16292 R4 3.16087 0.00100 -0.00014 -0.00608 -0.00622 3.15465 R5 2.69914 0.01287 -0.00037 -0.00551 -0.00588 2.69326 R6 2.06890 0.00010 0.00002 0.00125 0.00127 2.07017 R7 2.07366 -0.00170 0.00011 -0.00779 -0.00768 2.06598 R8 2.87064 0.00189 -0.00006 0.00644 0.00638 2.87702 R9 2.07358 0.00123 0.00005 0.00475 0.00480 2.07837 R10 2.77185 -0.00184 -0.00010 -0.00158 -0.00124 2.77062 R11 2.93917 -0.00845 -0.00012 -0.02265 -0.02294 2.91622 R12 2.62224 0.00438 -0.00029 0.00877 0.00889 2.63113 R13 2.06259 0.00029 -0.00002 -0.00019 -0.00021 2.06238 R14 2.86450 -0.00941 0.00017 0.00589 0.00606 2.87056 R15 2.86445 0.00701 0.00001 0.00976 0.00956 2.87401 R16 2.55813 -0.01629 -0.00001 -0.00319 -0.00323 2.55490 R17 2.59480 0.00165 0.00005 0.00108 0.00111 2.59591 R18 2.05269 -0.00191 -0.00003 -0.00812 -0.00815 2.04454 R19 2.51102 -0.02895 -0.00002 -0.01444 -0.01446 2.49657 R20 2.63324 0.00650 -0.00003 -0.00173 -0.00173 2.63152 R21 3.87051 0.00015 -0.00047 -0.00570 -0.00617 3.86435 R22 2.68981 -0.00184 0.00003 -0.00080 -0.00076 2.68905 R23 2.64710 0.01371 -0.00001 0.00077 0.00078 2.64788 R24 2.34324 -0.00124 -0.00002 -0.00374 -0.00376 2.33948 R25 2.67016 0.00232 0.00003 0.00485 0.00489 2.67506 R26 1.91713 -0.00013 -0.00001 -0.00073 -0.00073 1.91640 R27 2.60894 0.00205 0.00002 -0.00239 -0.00237 2.60656 R28 2.56097 0.00174 -0.00001 0.00706 0.00705 2.56803 R29 2.48676 0.00039 -0.00004 -0.00544 -0.00549 2.48127 R30 1.90751 -0.00004 -0.00001 0.00039 0.00038 1.90789 R31 1.90348 0.00019 -0.00002 0.00146 0.00144 1.90492 R32 2.54878 -0.00051 0.00004 0.00238 0.00242 2.55120 R33 2.07035 -0.00579 -0.00009 -0.01583 -0.01592 2.05443 R34 2.90358 -0.00164 -0.00002 -0.00036 -0.00079 2.90278 R35 2.61668 0.01257 -0.00005 0.02735 0.02730 2.64398 R36 2.06813 -0.00020 0.00002 0.00083 0.00085 2.06897 R37 2.07604 -0.00124 0.00008 -0.00165 -0.00156 2.07448 R38 3.26261 0.00603 0.00027 0.01613 0.01640 3.27901 R39 3.98256 -0.00143 0.00033 -0.00205 -0.00172 3.98084 R40 3.96717 0.00005 0.00015 -0.00143 -0.00128 3.96589 R41 3.95618 -0.00230 -0.00014 -0.01054 -0.01068 3.94550 R42 1.93611 0.00845 0.00006 0.01765 0.01772 1.95382 R43 1.92996 -0.00071 0.00001 -0.00035 -0.00034 1.92962 R44 1.94483 0.01025 -0.00059 0.01286 0.01227 1.95710 R45 1.92648 0.00064 -0.00001 0.00198 0.00197 1.92844 R46 1.96495 -0.00088 -0.00000 -0.00664 -0.00664 1.95830 R47 1.93127 0.00004 -0.00000 -0.00024 -0.00024 1.93103 R48 1.92807 -0.00054 -0.00001 0.00010 0.00009 1.92816 R49 1.97716 0.00259 -0.00004 0.00901 0.00897 1.98614 R50 1.93120 -0.00033 0.00003 -0.00097 -0.00094 1.93025 R51 2.83874 -0.00514 -0.00008 -0.01069 -0.01078 2.82796 R52 2.84723 0.01348 0.00017 0.02220 0.02236 2.86959 R53 3.10286 -0.00462 -0.00001 -0.01122 -0.01124 3.09162 R54 2.68980 0.00124 0.00002 0.00260 0.00262 2.69242 R55 2.07299 -0.00037 -0.00001 -0.00131 -0.00131 2.07168 R56 2.07455 0.00001 -0.00001 -0.00077 -0.00078 2.07377 R57 2.06635 -0.00041 -0.00000 -0.00179 -0.00179 2.06456 R58 2.69739 0.00134 -0.00007 0.00011 0.00004 2.69744 R59 2.06769 0.00021 -0.00003 -0.00046 -0.00049 2.06720 R60 2.06913 0.00050 -0.00002 0.00005 0.00004 2.06917 R61 2.07665 -0.00031 0.00007 -0.00053 -0.00045 2.07620 A1 2.19030 0.00260 0.00052 0.00959 0.00995 2.20025 A2 1.92278 0.00281 -0.00038 -0.00032 -0.00071 1.92208 A3 1.92861 0.00120 0.00000 0.00920 0.00904 1.93766 A4 1.83936 -0.00315 0.00043 -0.01183 -0.01139 1.82797 A5 1.78960 -0.00159 0.00007 0.01111 0.01098 1.80058 A6 1.73732 -0.00363 -0.00092 -0.02620 -0.02717 1.71015 A7 2.12670 0.04221 -0.00019 0.00990 0.00972 2.13641 A8 1.92945 0.01044 0.00027 0.00656 0.00685 1.93630 A9 1.93922 0.00797 -0.00021 -0.06265 -0.06271 1.87651 A10 1.91487 -0.03507 -0.00049 0.00265 0.00219 1.91706 A11 1.88414 -0.00154 0.00038 0.02921 0.02923 1.91337 A12 1.90998 0.01243 -0.00038 -0.00301 -0.00357 1.90641 A13 1.88529 0.00648 0.00045 0.02853 0.02871 1.91400 A14 1.85160 0.01632 0.00022 0.01579 0.01587 1.86747 A15 1.92908 -0.00063 -0.00030 -0.00600 -0.00641 1.92267 A16 2.06728 -0.02146 0.00002 -0.02190 -0.02131 2.04597 A17 1.88572 -0.00066 0.00009 0.01219 0.01271 1.89843 A18 1.90344 0.00225 0.00028 0.01323 0.01360 1.91704 A19 1.82107 0.00499 -0.00029 -0.01057 -0.01236 1.80871 A20 1.93936 -0.01153 -0.00006 -0.01798 -0.01947 1.91989 A21 1.93813 0.00587 -0.00008 0.00474 0.00504 1.94317 A22 1.90063 -0.03590 0.00052 0.02137 0.02172 1.92235 A23 1.86681 0.01267 -0.00006 -0.00389 -0.00459 1.86222 A24 1.85383 0.01744 0.00009 0.00487 0.00455 1.85838 A25 2.03929 -0.00750 0.00006 -0.00276 -0.00262 2.03666 A26 1.86045 0.00376 -0.00050 -0.02312 -0.02317 1.83729 A27 2.11712 -0.06054 -0.00003 -0.01350 -0.01356 2.10356 A28 2.29662 0.05793 0.00017 0.01398 0.01412 2.31074 A29 1.86883 0.00265 -0.00015 0.00041 -0.00001 1.86882 A30 2.14902 -0.00678 0.00019 0.00262 0.00287 2.15189 A31 1.95947 0.01316 0.00006 0.00363 0.00354 1.96301 A32 2.16916 -0.00643 -0.00018 -0.00647 -0.00657 2.16260 A33 1.84780 -0.00165 0.00007 0.00012 0.00011 1.84792 A34 2.01045 -0.03564 0.00007 -0.00951 -0.00941 2.00104 A35 2.39835 0.03788 -0.00022 0.00988 0.00971 2.40806 A36 2.31563 0.00454 0.00018 -0.00017 -0.00006 2.31557 A37 1.88666 -0.00295 -0.00014 0.00161 0.00133 1.88799 A38 2.07884 -0.00173 0.00001 -0.00276 -0.00277 2.07607 A39 2.26721 -0.00024 0.00005 -0.00020 -0.00021 2.26700 A40 1.93488 -0.00118 -0.00002 -0.00290 -0.00293 1.93194 A41 2.08092 0.00140 -0.00002 0.00280 0.00271 2.08363 A42 1.98597 -0.00117 -0.00001 -0.00012 -0.00015 1.98582 A43 2.19071 0.00232 0.00002 0.00358 0.00360 2.19431 A44 2.10561 -0.00115 -0.00001 -0.00310 -0.00313 2.10248 A45 2.04916 -0.00070 -0.00000 -0.00028 -0.00028 2.04888 A46 2.14744 0.00169 -0.00001 -0.00017 -0.00018 2.14726 A47 2.08650 -0.00098 0.00001 0.00045 0.00046 2.08696 A48 2.04116 0.00016 0.00005 -0.00096 -0.00105 2.04010 A49 2.14230 0.00002 0.00005 -0.00163 -0.00173 2.14057 A50 2.06864 -0.00028 0.00015 -0.00484 -0.00484 2.06379 A51 1.98546 -0.00286 0.00001 -0.00228 -0.00229 1.98317 A52 1.86131 -0.01113 0.00016 -0.00509 -0.00510 1.85620 A53 2.19837 0.00942 -0.00016 0.00115 0.00098 2.19935 A54 2.22350 0.00171 0.00000 0.00402 0.00400 2.22750 A55 1.93668 -0.00827 -0.00019 -0.02473 -0.02509 1.91159 A56 1.75180 0.01035 -0.00022 -0.01220 -0.01468 1.73712 A57 2.02692 0.00296 0.00048 0.02238 0.02395 2.05087 A58 1.88754 -0.00691 -0.00045 -0.00955 -0.00971 1.87783 A59 1.84415 0.00399 -0.00011 0.02598 0.02555 1.86970 A60 2.01476 -0.00355 0.00043 -0.00730 -0.00608 2.00868 A61 1.79269 -0.01367 -0.00055 -0.03849 -0.04094 1.75175 A62 1.94312 0.00785 -0.00020 -0.00811 -0.00810 1.93502 A63 1.96528 -0.00027 0.00022 0.02328 0.02408 1.98937 A64 1.96471 -0.00588 0.00026 -0.00560 -0.00519 1.95952 A65 1.91715 0.01440 0.00017 0.02898 0.02963 1.94678 A66 1.88159 -0.00247 0.00009 -0.00001 -0.00022 1.88137 A67 1.87005 0.02560 -0.00078 0.06050 0.05972 1.92977 A68 1.57165 0.00332 -0.00030 0.02437 0.02402 1.59568 A69 1.56654 0.00202 0.00014 -0.00786 -0.00773 1.55881 A70 1.57308 -0.01954 0.00075 -0.01992 -0.01922 1.55386 A71 1.57723 0.01363 -0.00057 -0.00046 -0.00104 1.57619 A72 2.05246 0.00798 0.00033 0.05532 0.05542 2.10789 A73 1.98042 -0.00162 -0.00006 -0.02534 -0.02518 1.95524 A74 1.83838 -0.00248 0.00044 0.01438 0.01426 1.85264 A75 1.83653 -0.00435 -0.00025 -0.01984 -0.01975 1.81678 A76 1.84747 -0.00114 -0.00035 -0.01504 -0.01626 1.83121 A77 1.90110 0.00156 -0.00016 -0.01261 -0.01280 1.88830 A78 1.97660 0.00122 -0.00001 0.00948 0.00945 1.98605 A79 1.88169 -0.00065 0.00002 0.00309 0.00312 1.88481 A80 1.94855 -0.00136 0.00017 -0.01388 -0.01367 1.93488 A81 1.87776 -0.00068 -0.00004 -0.00729 -0.00737 1.87038 A82 1.87908 0.00094 -0.00009 0.00105 0.00096 1.88004 A83 1.89771 0.00053 -0.00006 0.00784 0.00786 1.90558 A84 2.00376 0.00002 -0.00008 -0.01634 -0.01647 1.98729 A85 1.77773 -0.00536 0.00034 -0.00976 -0.00952 1.76820 A86 2.02993 -0.00013 -0.00014 0.00845 0.00832 2.03825 A87 1.87733 0.00213 0.00007 -0.00110 -0.00126 1.87608 A88 1.88017 -0.00128 0.00007 0.00165 0.00175 1.88192 A89 1.88373 0.00519 -0.00026 0.01847 0.01822 1.90195 A90 1.87972 0.00181 0.00009 0.00454 0.00453 1.88425 A91 1.82639 0.00919 -0.00006 0.03807 0.03801 1.86440 A92 1.67746 0.00097 0.00007 0.01097 0.01097 1.68843 A93 2.14675 -0.00456 -0.00011 -0.02934 -0.02978 2.11697 A94 1.94583 0.00129 0.00010 0.00635 0.00623 1.95206 A95 1.92251 -0.00604 -0.00006 -0.01606 -0.01647 1.90604 A96 2.08751 0.00210 -0.00002 0.00808 0.00806 2.09557 A97 1.89297 -0.00088 0.00003 -0.00521 -0.00518 1.88778 A98 1.91177 0.00012 -0.00007 -0.00058 -0.00065 1.91111 A99 1.94677 -0.00046 0.00007 -0.00308 -0.00302 1.94375 A100 1.89558 0.00034 0.00001 0.00234 0.00234 1.89793 A101 1.91759 0.00046 -0.00001 0.00416 0.00414 1.92174 A102 1.89854 0.00044 -0.00002 0.00249 0.00247 1.90101 A103 2.02718 0.00157 -0.00011 -0.00031 -0.00042 2.02676 A104 1.92313 0.00182 -0.00002 0.01175 0.01175 1.93488 A105 1.87639 -0.00011 0.00007 -0.00202 -0.00197 1.87442 A106 1.94572 -0.00162 -0.00014 -0.01255 -0.01269 1.93303 A107 1.91712 -0.00082 0.00017 -0.00258 -0.00241 1.91471 A108 1.89824 0.00047 -0.00008 0.00271 0.00266 1.90090 A109 1.90309 0.00023 -0.00000 0.00256 0.00254 1.90563 A110 3.14377 0.01565 -0.00043 -0.00832 -0.00877 3.13500 A111 3.15032 -0.00590 0.00018 -0.02038 -0.02026 3.13005 A112 2.91938 -0.00499 0.00021 -0.00660 -0.00633 2.91305 A113 3.11840 0.00247 -0.00008 0.01601 0.01588 3.13428 D1 0.01519 0.00483 -0.00133 -0.03938 -0.04064 -0.02545 D2 2.42298 0.00794 -0.00058 -0.03686 -0.03756 2.38542 D3 -2.01129 0.00423 -0.00068 -0.03675 -0.03739 -2.04868 D4 -0.69127 0.00066 0.00082 0.04255 0.04350 -0.64776 D5 -3.06325 -0.00230 0.00010 0.01527 0.01522 -3.04803 D6 1.33078 0.00247 -0.00010 0.03255 0.03247 1.36325 D7 0.63078 0.00637 -0.00138 0.08957 0.08819 0.71897 D8 -1.46083 -0.00380 -0.00190 0.08952 0.08779 -1.37305 D9 2.73882 0.00575 -0.00200 0.09174 0.08958 2.82840 D10 -3.14059 -0.00444 -0.00050 -0.05767 -0.05833 3.08426 D11 -1.10053 0.00370 -0.00042 -0.03737 -0.03750 -1.13803 D12 0.99806 -0.00611 -0.00106 -0.07324 -0.07460 0.92346 D13 -1.02081 -0.00581 -0.00074 -0.04980 -0.05075 -1.07156 D14 1.01925 0.00233 -0.00066 -0.02950 -0.02992 0.98933 D15 3.11785 -0.00749 -0.00131 -0.06537 -0.06702 3.05082 D16 1.02628 0.00282 -0.00024 -0.00047 -0.00064 1.02564 D17 3.06634 0.01096 -0.00015 0.01983 0.02019 3.08653 D18 -1.11825 0.00114 -0.00080 -0.01603 -0.01691 -1.13516 D19 2.47508 -0.02916 0.00018 0.01303 0.01289 2.48797 D20 -1.78926 -0.01034 0.00034 0.03566 0.03577 -1.75349 D21 0.23464 -0.00564 0.00056 0.05101 0.05083 0.28547 D22 -0.70633 0.00610 -0.00142 -0.09344 -0.09503 -0.80136 D23 -2.69872 0.01182 -0.00071 -0.06727 -0.06831 -2.76703 D24 1.39964 0.00702 -0.00136 -0.06200 -0.06343 1.33621 D25 -2.82471 -0.00212 -0.00196 -0.10991 -0.11211 -2.93682 D26 1.46609 0.00359 -0.00126 -0.08375 -0.08539 1.38070 D27 -0.71874 -0.00121 -0.00190 -0.07847 -0.08051 -0.79924 D28 1.44699 -0.00488 -0.00205 -0.12448 -0.12647 1.32052 D29 -0.54539 0.00083 -0.00135 -0.09832 -0.09976 -0.64516 D30 -2.73022 -0.00396 -0.00199 -0.09304 -0.09488 -2.82510 D31 2.43478 0.00853 0.00046 0.01362 0.01427 2.44905 D32 -1.81307 0.01151 0.00083 0.03514 0.03632 -1.77675 D33 0.19120 0.00472 0.00049 0.01670 0.01750 0.20870 D34 0.70991 -0.00500 -0.00018 -0.00347 -0.00419 0.70572 D35 -2.47471 -0.00389 -0.00128 0.02700 0.02517 -2.44954 D36 2.79841 -0.00731 0.00003 0.01618 0.01634 2.81475 D37 -0.38622 -0.00620 -0.00106 0.04665 0.04570 -0.34051 D38 -1.29847 -0.00413 -0.00012 0.00257 0.00287 -1.29561 D39 1.80008 -0.00302 -0.00122 0.03304 0.03223 1.83232 D40 -0.54156 0.00171 -0.00129 -0.07267 -0.07312 -0.61468 D41 -2.64812 0.01283 -0.00117 -0.03940 -0.04041 -2.68852 D42 1.51952 0.01054 -0.00130 -0.05002 -0.05138 1.46814 D43 -2.72512 -0.01122 -0.00118 -0.07375 -0.07414 -2.79926 D44 1.45151 -0.00010 -0.00105 -0.04049 -0.04142 1.41008 D45 -0.66404 -0.00239 -0.00119 -0.05111 -0.05239 -0.71643 D46 1.48954 -0.03168 -0.00096 -0.06122 -0.06156 1.42799 D47 -0.61702 -0.02056 -0.00084 -0.02796 -0.02884 -0.64586 D48 -2.73256 -0.02285 -0.00097 -0.03858 -0.03981 -2.77237 D49 -0.14203 0.00265 -0.00069 -0.01369 -0.01461 -0.15664 D50 3.10815 0.00356 -0.00119 -0.01116 -0.01268 3.09547 D51 3.03323 0.00008 0.00018 -0.03794 -0.03772 2.99551 D52 0.00023 0.00099 -0.00033 -0.03541 -0.03579 -0.03556 D53 -3.12470 0.00092 0.00100 0.01010 0.01080 -3.11391 D54 0.02114 0.00011 0.00086 -0.01030 -0.00964 0.01150 D55 -0.02157 0.00046 0.00002 0.03702 0.03694 0.01537 D56 3.12427 -0.00034 -0.00012 0.01662 0.01651 3.14078 D57 0.02125 -0.00188 0.00048 0.01823 0.01869 0.03994 D58 2.96069 0.00637 0.00013 0.02163 0.02178 2.98247 D59 -3.01029 -0.00096 -0.00006 0.02011 0.01994 -2.99034 D60 -0.07084 0.00729 -0.00041 0.02351 0.02303 -0.04782 D61 3.03573 -0.00040 0.00019 -0.01740 -0.01718 3.01855 D62 -0.03411 0.00220 -0.00045 0.00582 0.00545 -0.02866 D63 0.16596 0.00454 0.00060 -0.01779 -0.01722 0.14874 D64 -2.90387 0.00714 -0.00004 0.00543 0.00541 -2.89846 D65 0.82399 -0.00110 -0.00012 -0.01755 -0.01773 0.80627 D66 -2.34214 0.00260 -0.00023 0.00253 0.00231 -2.33983 D67 -2.60702 -0.00152 -0.00055 -0.01580 -0.01638 -2.62340 D68 0.51003 0.00218 -0.00067 0.00429 0.00365 0.51368 D69 -2.05319 0.00151 -0.00043 -0.00755 -0.00805 -2.06123 D70 -0.08935 -0.00020 -0.00013 -0.02095 -0.02101 -0.11035 D71 1.93703 -0.00319 -0.00009 -0.00074 -0.00081 1.93621 D72 0.65167 -0.00211 -0.00090 -0.01453 -0.01549 0.63618 D73 2.61551 -0.00382 -0.00059 -0.02792 -0.02845 2.58707 D74 -1.64130 -0.00682 -0.00056 -0.00771 -0.00826 -1.64956 D75 -0.05384 0.00139 -0.00021 0.00177 0.00160 -0.05224 D76 3.10870 0.00248 -0.00058 0.01973 0.01920 3.12791 D77 3.00967 -0.00143 0.00048 -0.02334 -0.02284 2.98684 D78 -0.11097 -0.00035 0.00011 -0.00538 -0.00523 -0.11620 D79 0.03459 -0.00183 0.00026 -0.02684 -0.02657 0.00802 D80 -3.11133 -0.00098 0.00041 -0.00606 -0.00571 -3.11704 D81 -3.04664 0.00005 -0.00029 -0.00740 -0.00766 -3.05430 D82 0.09063 0.00089 -0.00015 0.01338 0.01320 0.10383 D83 -3.11310 0.00004 0.00003 0.00822 0.00825 -3.10484 D84 0.07399 0.00020 -0.00003 -0.00076 -0.00078 0.07321 D85 0.04691 0.00101 -0.00029 0.02404 0.02379 0.07070 D86 -3.04918 0.00117 -0.00036 0.01506 0.01475 -3.03443 D87 -3.12610 0.00004 -0.00006 0.00208 0.00200 -3.12410 D88 0.00206 0.00029 -0.00003 0.00159 0.00154 0.00361 D89 0.06388 0.00020 -0.00013 -0.00756 -0.00768 0.05620 D90 -3.09113 0.00045 -0.00010 -0.00805 -0.00814 -3.09927 D91 -3.04239 0.00007 -0.00018 -0.01119 -0.01138 -3.05378 D92 -0.17040 -0.00035 0.00080 -0.04351 -0.04268 -0.21309 D93 0.11213 -0.00019 -0.00021 -0.01071 -0.01094 0.10120 D94 2.98413 -0.00061 0.00077 -0.04303 -0.04224 2.94189 D95 -0.03798 0.00001 0.00001 0.00441 0.00440 -0.03358 D96 3.08992 0.00026 0.00004 0.00390 0.00393 3.09384 D97 3.12776 0.00039 0.00025 0.01244 0.01269 3.14045 D98 -0.00871 -0.00056 0.00008 -0.01214 -0.01204 -0.02076 D99 0.64837 -0.00562 0.00155 0.09993 0.10061 0.74898 D100 2.74002 -0.00752 0.00110 0.06404 0.06482 2.80484 D101 -1.44636 -0.00458 0.00150 0.08035 0.08183 -1.36453 D102 -1.38108 0.00140 0.00204 0.13654 0.13816 -1.24292 D103 0.71057 -0.00050 0.00160 0.10065 0.10237 0.81294 D104 2.80737 0.00244 0.00200 0.11696 0.11938 2.92675 D105 2.84146 0.00347 0.00223 0.11489 0.11644 2.95790 D106 -1.35008 0.00157 0.00178 0.07900 0.08065 -1.26942 D107 0.74673 0.00451 0.00219 0.09531 0.09766 0.84439 D108 -1.80595 0.00599 -0.00122 -0.00569 -0.00787 -1.81382 D109 0.34894 0.00033 -0.00123 -0.00285 -0.00388 0.34505 D110 2.43362 -0.00763 -0.00162 -0.00084 -0.00170 2.43192 D111 1.50659 0.00231 0.00104 0.05081 0.05187 1.55846 D112 -0.80421 0.00059 0.00115 0.05849 0.05976 -0.74445 D113 -2.77139 0.00458 0.00120 0.06330 0.06437 -2.70702 D114 0.08376 0.00349 0.00007 0.01915 0.01989 0.10365 D115 2.23696 0.00272 -0.00005 0.01565 0.01585 2.25281 D116 -1.96831 0.00211 0.00001 -0.00451 -0.00452 -1.97283 D117 3.00315 -0.00187 0.00029 0.01271 0.01354 3.01670 D118 -1.12684 -0.00264 0.00017 0.00920 0.00951 -1.11733 D119 0.95108 -0.00325 0.00023 -0.01096 -0.01086 0.94022 D120 -2.75552 -0.00046 0.00014 0.00624 0.00627 -2.74925 D121 -0.68775 -0.00008 0.00007 0.01039 0.01041 -0.67733 D122 1.39601 0.00076 0.00006 0.01777 0.01767 1.41368 D123 -0.61242 0.00087 -0.00005 0.01229 0.01202 -0.60040 D124 1.45536 0.00124 -0.00012 0.01644 0.01616 1.47152 D125 -2.74407 0.00209 -0.00013 0.02382 0.02341 -2.72065 D126 1.46842 -0.00160 0.00006 -0.01457 -0.01467 1.45374 D127 -2.74699 -0.00123 -0.00001 -0.01042 -0.01053 -2.75752 D128 -0.66323 -0.00038 -0.00001 -0.00304 -0.00328 -0.66651 D129 -2.85088 -0.00217 0.00001 -0.00427 -0.00399 -2.85488 D130 -0.77546 -0.00270 -0.00003 -0.00555 -0.00534 -0.78080 D131 1.30787 -0.00327 0.00001 -0.00217 -0.00183 1.30604 D132 0.51292 0.00282 -0.00020 0.00233 0.00234 0.51526 D133 2.58835 0.00228 -0.00024 0.00105 0.00099 2.58934 D134 -1.61151 0.00172 -0.00020 0.00443 0.00451 -1.60701 D135 -2.95713 0.00302 -0.00016 0.00498 0.00475 -2.95238 D136 -0.93439 0.00227 0.00010 -0.00982 -0.00973 -0.94411 D137 1.10843 0.00499 -0.00006 0.01034 0.01024 1.11867 D138 0.20766 0.00054 -0.00008 -0.01103 -0.01113 0.19653 D139 2.23040 -0.00020 0.00017 -0.02583 -0.02560 2.20479 D140 -2.00997 0.00251 0.00002 -0.00567 -0.00564 -2.01561 D141 -1.86914 0.00210 0.00002 0.02500 0.02491 -1.84423 D142 0.08149 0.00492 0.00018 0.03688 0.03692 0.11840 D143 2.52791 -0.00693 0.00007 -0.01740 -0.01708 2.51083 D144 2.32375 -0.00025 -0.00048 0.00557 0.00509 2.32884 D145 -1.89321 -0.00028 -0.00050 0.00502 0.00452 -1.88869 D146 0.20961 0.00005 -0.00052 0.00577 0.00524 0.21486 D147 0.85101 0.00042 0.00044 0.00437 0.00479 0.85580 D148 2.93990 0.00041 0.00068 0.00677 0.00743 2.94733 D149 -1.25840 -0.00033 0.00064 0.00130 0.00198 -1.25642 Item Value Threshold Converged? Maximum Force 0.060543 0.000450 NO RMS Force 0.009113 0.000300 NO Maximum Displacement 0.773026 0.001800 NO RMS Displacement 0.168762 0.001200 NO Predicted change in Energy=-9.406267D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:00:12 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.151634 14.631014 -1.280977 2 8 0 20.972444 14.380069 -2.494343 3 8 0 20.396917 14.045068 0.106552 4 8 0 19.989856 16.277204 -1.025409 5 6 0 20.606268 17.245540 -1.870155 6 1 0 20.527049 16.953714 -2.923083 7 1 0 21.659752 17.308233 -1.584709 8 6 0 19.940816 18.600739 -1.674007 9 1 0 20.488092 19.321193 -2.299353 10 8 0 18.546460 18.548909 -2.124197 11 6 0 17.744810 19.312891 -1.280230 12 1 0 16.989912 19.865377 -1.842342 13 7 0 16.991121 18.411645 -0.317331 14 6 0 17.601895 17.344908 0.245617 15 1 0 18.581206 16.995246 -0.053126 16 7 0 16.819295 16.706085 1.096980 17 6 0 15.593604 17.365788 1.056494 18 6 0 14.326261 17.082782 1.638414 19 8 0 13.963236 16.113711 2.317945 20 7 0 13.387419 18.088776 1.306126 21 1 0 12.474518 17.950774 1.725648 22 6 0 13.615377 19.156275 0.462893 23 7 0 12.596326 20.036231 0.278682 24 1 0 12.743543 20.770028 -0.398950 25 1 0 11.652957 19.846376 0.578938 26 7 0 14.762585 19.357097 -0.143438 27 6 0 15.706889 18.444331 0.169211 28 6 0 19.837050 19.133857 -0.229543 29 1 0 19.485577 18.341018 0.426035 30 6 0 18.684125 20.132849 -0.409381 31 1 0 18.207589 20.392135 0.541612 32 1 0 19.027390 21.064521 -0.877620 33 8 0 20.995942 19.663185 0.348696 34 78 0 17.562964 14.922439 1.765769 35 7 0 19.450895 15.784661 2.126217 36 7 0 15.688860 14.041836 1.424252 37 7 0 18.422904 13.032926 1.988096 38 1 0 17.812684 12.265768 1.704909 39 1 0 19.211019 13.082221 1.294495 40 1 0 18.803992 12.806032 2.908228 41 1 0 15.563653 13.144822 1.894452 42 1 0 14.962200 14.683329 1.790785 43 1 0 15.533021 13.893731 0.425269 44 1 0 19.597234 16.802325 2.016987 45 1 0 19.789765 15.584435 3.068422 46 1 0 20.101215 15.347540 1.449029 47 15 0 21.678347 18.541342 1.482994 48 8 0 22.629128 17.655540 0.740795 49 8 0 20.521964 17.964494 2.280446 50 8 0 22.464233 19.647066 2.397493 51 6 0 23.880334 19.773560 2.304643 52 1 0 24.123528 20.839337 2.222071 53 1 0 24.344178 19.375617 3.216102 54 1 0 24.272730 19.230812 1.441486 55 8 0 18.543873 14.280999 -1.562747 56 6 0 18.046770 14.610618 -2.859578 57 1 0 18.712808 14.231287 -3.640060 58 1 0 17.059680 14.147326 -2.959301 59 1 0 17.948005 15.698884 -2.973647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142836 0.0844344 0.0678023 Leave Link 202 at Mon Dec 8 20:00:12 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4944.7520387276 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:00:12 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16137 LenP2D= 54025. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.07D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 571 571 571 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:00:12 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:00:12 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.045528 0.115336 0.163039 Rot= 0.999997 0.000260 -0.002077 0.001210 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.29264327259 Leave Link 401 at Mon Dec 8 20:00:14 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.43768850211 DIIS: error= 3.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.43768850211 IErMin= 1 ErrMin= 3.51D-03 ErrMax= 3.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-02 BMatP= 3.70D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.164 Goal= None Shift= 0.000 GapD= 1.164 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.59D-04 MaxDP=2.76D-02 OVMax= 3.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.59D-04 CP: 9.99D-01 E= -2465.49403887701 Delta-E= -0.056350374904 Rises=F Damp=F DIIS: error= 9.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.49403887701 IErMin= 2 ErrMin= 9.79D-04 ErrMax= 9.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 3.70D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03 Coeff-Com: 0.147D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.145D-01 0.985D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.63D-02 DE=-5.64D-02 OVMax= 1.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 9.99D-01 1.02D+00 E= -2465.49271797226 Delta-E= 0.001320904748 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.49403887701 IErMin= 2 ErrMin= 9.79D-04 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 1.72D-03 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.323D-01 0.617D+00 0.415D+00 Coeff-En: 0.000D+00 0.633D+00 0.367D+00 Coeff: -0.603D-02 0.630D+00 0.376D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.54D-05 MaxDP=1.07D-02 DE= 1.32D-03 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 9.99D-01 1.05D+00 5.14D-01 E= -2465.49576629744 Delta-E= -0.003048325178 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.49576629744 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 1.72D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.156D-01 0.219D+00 0.152D+00 0.646D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D-01 0.218D+00 0.151D+00 0.646D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=1.32D-03 DE=-3.05D-03 OVMax= 1.83D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 9.99D-01 1.06D+00 5.10D-01 7.37D-01 E= -2465.49579119945 Delta-E= -0.000024902012 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.49579119945 IErMin= 5 ErrMin= 9.92D-05 ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 4.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.646D-01 0.463D-01 0.406D+00 0.488D+00 Coeff: -0.576D-02 0.646D-01 0.463D-01 0.406D+00 0.488D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=6.66D-04 DE=-2.49D-05 OVMax= 1.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.12D-06 CP: 9.99D-01 1.06D+00 5.10D-01 8.31D-01 6.30D-01 E= -2465.49580869355 Delta-E= -0.000017494098 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.49580869355 IErMin= 6 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.872D-02 0.723D-02 0.147D+00 0.277D+00 0.562D+00 Coeff: -0.129D-02 0.872D-02 0.723D-02 0.147D+00 0.277D+00 0.562D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.44D-04 DE=-1.75D-05 OVMax= 5.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 9.99D-01 1.06D+00 5.15D-01 8.47D-01 6.96D-01 CP: 6.64D-01 E= -2465.49581013378 Delta-E= -0.000001440227 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.49581013378 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.471D-02-0.250D-02 0.298D-01 0.102D+00 0.362D+00 Coeff-Com: 0.513D+00 Coeff: 0.504D-04-0.471D-02-0.250D-02 0.298D-01 0.102D+00 0.362D+00 Coeff: 0.513D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.59D-04 DE=-1.44D-06 OVMax= 2.21D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.41D-07 CP: 9.99D-01 1.06D+00 5.14D-01 8.51D-01 7.06D-01 CP: 7.65D-01 6.11D-01 E= -2465.49581047985 Delta-E= -0.000000346075 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.49581047985 IErMin= 8 ErrMin= 6.16D-06 ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.392D-02-0.229D-02-0.182D-03 0.268D-01 0.144D+00 Coeff-Com: 0.303D+00 0.532D+00 Coeff: 0.181D-03-0.392D-02-0.229D-02-0.182D-03 0.268D-01 0.144D+00 Coeff: 0.303D+00 0.532D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=6.05D-05 DE=-3.46D-07 OVMax= 5.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 9.99D-01 1.06D+00 5.14D-01 8.52D-01 7.13D-01 CP: 7.79D-01 7.14D-01 7.83D-01 E= -2465.49581051689 Delta-E= -0.000000037038 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.49581051689 IErMin= 9 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-04-0.141D-02-0.812D-03-0.399D-02 0.734D-03 0.277D-01 Coeff-Com: 0.937D-01 0.278D+00 0.606D+00 Coeff: 0.869D-04-0.141D-02-0.812D-03-0.399D-02 0.734D-03 0.277D-01 Coeff: 0.937D-01 0.278D+00 0.606D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=2.82D-05 DE=-3.70D-08 OVMax= 2.43D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.99D-01 1.06D+00 5.15D-01 8.52D-01 7.15D-01 CP: 7.89D-01 7.30D-01 8.57D-01 8.82D-01 E= -2465.49581052041 Delta-E= -0.000000003522 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.49581052041 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.221D-04-0.755D-05-0.245D-02-0.530D-02-0.142D-01 Coeff-Com: -0.819D-02 0.530D-01 0.359D+00 0.618D+00 Coeff: 0.156D-04-0.221D-04-0.755D-05-0.245D-02-0.530D-02-0.142D-01 Coeff: -0.819D-02 0.530D-01 0.359D+00 0.618D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=1.19D-05 DE=-3.52D-09 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 9.99D-01 1.06D+00 5.15D-01 8.53D-01 7.16D-01 CP: 7.91D-01 7.44D-01 8.94D-01 1.00D+00 7.26D-01 E= -2465.49581052144 Delta-E= -0.000000001025 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.49581052144 IErMin=11 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 8.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-05 0.198D-03 0.112D-03-0.936D-03-0.341D-02-0.130D-01 Coeff-Com: -0.188D-01-0.698D-02 0.136D+00 0.387D+00 0.520D+00 Coeff: -0.282D-05 0.198D-03 0.112D-03-0.936D-03-0.341D-02-0.130D-01 Coeff: -0.188D-01-0.698D-02 0.136D+00 0.387D+00 0.520D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=4.22D-06 DE=-1.03D-09 OVMax= 4.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 9.99D-01 1.06D+00 5.15D-01 8.53D-01 7.16D-01 CP: 7.92D-01 7.46D-01 9.09D-01 1.02D+00 8.41D-01 CP: 7.04D-01 E= -2465.49581052158 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.49581052158 IErMin=12 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-05 0.113D-03 0.588D-04-0.121D-03-0.104D-02-0.497D-02 Coeff-Com: -0.911D-02-0.125D-01 0.189D-01 0.122D+00 0.293D+00 0.594D+00 Coeff: -0.389D-05 0.113D-03 0.588D-04-0.121D-03-0.104D-02-0.497D-02 Coeff: -0.911D-02-0.125D-01 0.189D-01 0.122D+00 0.293D+00 0.594D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.85D-06 DE=-1.44D-10 OVMax= 1.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.63D-09 CP: 9.99D-01 1.06D+00 5.15D-01 8.53D-01 7.17D-01 CP: 7.92D-01 7.47D-01 9.12D-01 1.04D+00 8.53D-01 CP: 7.82D-01 7.61D-01 E= -2465.49581052142 Delta-E= 0.000000000164 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2465.49581052158 IErMin=13 ErrMin= 3.03D-08 ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-05 0.375D-04 0.175D-04 0.371D-04-0.182D-03-0.121D-02 Coeff-Com: -0.276D-02-0.590D-02-0.444D-02 0.238D-01 0.984D-01 0.304D+00 Coeff-Com: 0.588D+00 Coeff: -0.170D-05 0.375D-04 0.175D-04 0.371D-04-0.182D-03-0.121D-02 Coeff: -0.276D-02-0.590D-02-0.444D-02 0.238D-01 0.984D-01 0.304D+00 Coeff: 0.588D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=6.19D-07 DE= 1.64D-10 OVMax= 4.71D-07 SCF Done: E(RB3LYP) = -2465.49581052 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0385 KE= 2.374045092360D+03 PE=-1.566004125833D+04 EE= 5.875748316721D+03 Leave Link 502 at Mon Dec 8 20:00:55 2025, MaxMem= 4026531840 cpu: 996.6 elap: 41.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:00:56 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= 19306 NPrTT= 120500 LenC2= 16137 LenP2D= 54025. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:00:56 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:00:56 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:01:07 2025, MaxMem= 4026531840 cpu: 252.8 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.73836269D+00-1.84417194D-01 1.24113290D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004540429 -0.001419659 0.008803412 2 8 0.001953944 -0.000693370 0.000005148 3 8 -0.003696950 -0.002574300 -0.002230940 4 8 -0.003817879 -0.000807712 0.001452166 5 6 0.002135752 -0.001023957 -0.001047008 6 1 0.000712773 -0.001792943 0.000796256 7 1 0.001281893 0.005016652 -0.001735801 8 6 0.009783203 -0.006197696 0.001491426 9 1 -0.001907323 0.000993328 0.000740803 10 8 -0.000060929 -0.001735214 -0.002338105 11 6 -0.001213280 0.005618597 0.008158523 12 1 -0.001105431 -0.001338909 0.000056665 13 7 -0.002199109 -0.004197305 -0.011511151 14 6 -0.004580940 -0.006748487 0.001137648 15 1 -0.004440607 -0.004867698 -0.002273941 16 7 -0.002282031 0.000166587 -0.000741950 17 6 0.002109967 0.001331945 -0.000754242 18 6 0.000043102 0.000121109 0.000277934 19 8 -0.000381954 0.000616130 0.000424555 20 7 -0.000711029 -0.000009628 0.000175244 21 1 -0.000096161 -0.000161632 0.000167938 22 6 -0.001847759 -0.000342369 0.000478570 23 7 0.000271316 0.000557509 0.001117637 24 1 -0.000089809 -0.000476837 -0.000108072 25 1 0.000320242 -0.000292600 -0.000589152 26 7 0.001490763 0.000336579 -0.000991977 27 6 0.000759891 0.004317083 0.000884563 28 6 -0.000783966 0.008341447 -0.004511304 29 1 0.003972049 0.005327540 -0.002633723 30 6 0.000656415 0.009989094 0.012184314 31 1 0.001744525 0.002264479 -0.000124969 32 1 -0.000604723 -0.003401610 -0.003597504 33 8 0.000417067 -0.010986303 0.007317976 34 78 0.006880196 -0.002780380 0.002327411 35 7 -0.021214644 -0.034354021 -0.003518833 36 7 -0.003407491 -0.001390970 -0.000080330 37 7 0.010092240 0.001798870 -0.003183179 38 1 0.000731815 0.000007698 0.000592107 39 1 -0.000135156 0.003118573 -0.000277528 40 1 0.000080773 0.000457898 -0.000385282 41 1 0.000034021 0.000012281 -0.000225611 42 1 -0.000785844 0.000337854 -0.000276559 43 1 -0.000063192 0.000099023 0.000131671 44 1 0.003190111 0.009229039 0.004121216 45 1 -0.000479476 0.000809842 -0.000596422 46 1 0.000329250 -0.004930880 -0.001679497 47 15 0.014674352 0.014157421 -0.014032493 48 8 -0.002290874 -0.000687247 0.002350035 49 8 0.005819310 0.023882046 0.005269937 50 8 -0.007084648 -0.003884316 0.000714029 51 6 0.002120576 0.000534580 -0.000091749 52 1 -0.000338175 -0.000304701 -0.000212561 53 1 -0.000369668 0.000026310 -0.000006504 54 1 0.000014538 -0.000094343 -0.000107071 55 8 -0.000117713 -0.002266326 -0.000937585 56 6 -0.000039022 0.000650452 0.000218543 57 1 -0.000042768 -0.000394008 -0.000212756 58 1 -0.000413420 0.000052186 -0.000218162 59 1 -0.000477685 -0.000016727 -0.000163764 ------------------------------------------------------------------- Cartesian Forces: Max 0.034354021 RMS 0.005137630 Leave Link 716 at Mon Dec 8 20:01:07 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 0.110613374 RMS 0.015048645 Search for a local minimum. Step number 75 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15049D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 75 74 DE= 2.90D-03 DEPred=-9.41D-03 R=-3.09D-01 Trust test=-3.09D-01 RLast= 5.72D-01 DXMaxT set to 1.14D+00 ITU= -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 ITU= -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00116 0.00122 0.00251 0.00396 Eigenvalues --- 0.00523 0.00676 0.00690 0.00716 0.01185 Eigenvalues --- 0.01301 0.01394 0.01429 0.01630 0.01673 Eigenvalues --- 0.01742 0.01884 0.01957 0.02021 0.02160 Eigenvalues --- 0.02221 0.02397 0.02411 0.02673 0.02857 Eigenvalues --- 0.02940 0.03034 0.03171 0.03344 0.03466 Eigenvalues --- 0.03536 0.03644 0.03801 0.03897 0.04072 Eigenvalues --- 0.04253 0.04725 0.05009 0.05317 0.05551 Eigenvalues --- 0.05691 0.05869 0.06216 0.06334 0.06459 Eigenvalues --- 0.06818 0.06992 0.07141 0.07974 0.08375 Eigenvalues --- 0.08989 0.09893 0.09946 0.10217 0.10265 Eigenvalues --- 0.10601 0.10937 0.11372 0.11836 0.12303 Eigenvalues --- 0.12947 0.13414 0.13888 0.14061 0.14772 Eigenvalues --- 0.15005 0.15261 0.15359 0.15426 0.15711 Eigenvalues --- 0.15826 0.15912 0.15957 0.15986 0.15987 Eigenvalues --- 0.16005 0.16015 0.16061 0.16112 0.16182 Eigenvalues --- 0.16425 0.16525 0.16695 0.16876 0.16952 Eigenvalues --- 0.17133 0.17576 0.17758 0.18937 0.20113 Eigenvalues --- 0.20391 0.20499 0.21336 0.21810 0.22569 Eigenvalues --- 0.23605 0.23692 0.24054 0.24249 0.24875 Eigenvalues --- 0.24976 0.25043 0.25138 0.25345 0.25856 Eigenvalues --- 0.27040 0.27561 0.27896 0.28963 0.29926 Eigenvalues --- 0.30840 0.31387 0.32226 0.33421 0.33701 Eigenvalues --- 0.33876 0.34000 0.34183 0.34239 0.34364 Eigenvalues --- 0.34374 0.34437 0.34448 0.34568 0.34583 Eigenvalues --- 0.34656 0.34816 0.35053 0.35275 0.35941 Eigenvalues --- 0.36383 0.36699 0.37625 0.38541 0.39574 Eigenvalues --- 0.40387 0.41439 0.42453 0.42702 0.42851 Eigenvalues --- 0.43390 0.43419 0.43518 0.43631 0.43845 Eigenvalues --- 0.43932 0.44041 0.44306 0.44594 0.44850 Eigenvalues --- 0.47419 0.47946 0.49599 0.50523 0.51335 Eigenvalues --- 0.53576 0.54519 0.58661 0.60256 0.62246 Eigenvalues --- 0.63380 0.64519 0.66792 0.67072 0.75100 Eigenvalues --- 0.81987 0.94225 1.22014 1.89368 5.29828 Eigenvalues --- 36.21181 RFO step: Lambda=-4.88660707D-02 EMin= 2.50106746D-04 Quartic linear search produced a step of -0.48841. Iteration 1 RMS(Cart)= 0.26517854 RMS(Int)= 0.01061890 Iteration 2 RMS(Cart)= 0.07775971 RMS(Int)= 0.00112429 Iteration 3 RMS(Cart)= 0.00289678 RMS(Int)= 0.00046840 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00046840 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046840 ITry= 1 IFail=0 DXMaxC= 2.04D+00 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80862 0.00119 -0.00005 -0.00364 -0.00368 2.80493 R2 2.88376 -0.00163 -0.00041 0.01647 0.01607 2.89982 R3 3.16292 0.00503 -0.00201 0.00893 0.00692 3.16985 R4 3.15465 0.00168 0.00304 -0.02147 -0.01843 3.13622 R5 2.69326 0.01389 0.00287 0.02264 0.02551 2.71878 R6 2.07017 -0.00034 -0.00062 -0.00068 -0.00130 2.06887 R7 2.06598 0.00107 0.00375 -0.01561 -0.01186 2.05412 R8 2.87702 0.00099 -0.00312 0.02691 0.02380 2.90082 R9 2.07837 -0.00072 -0.00234 0.01416 0.01182 2.09019 R10 2.77062 0.01758 0.00060 0.01145 0.01163 2.78225 R11 2.91622 0.00099 0.01121 -0.07005 -0.05837 2.85786 R12 2.63113 0.01086 -0.00434 0.04924 0.04423 2.67536 R13 2.06238 0.00006 0.00010 0.00179 0.00189 2.06428 R14 2.87056 0.02049 -0.00296 0.02081 0.01785 2.88841 R15 2.87401 0.02514 -0.00467 0.05827 0.05364 2.92766 R16 2.55490 0.02322 0.00158 -0.00414 -0.00252 2.55237 R17 2.59591 0.00133 -0.00054 0.00579 0.00531 2.60122 R18 2.04454 -0.00182 0.00398 -0.02620 -0.02222 2.02232 R19 2.49657 0.01354 0.00706 -0.04706 -0.04003 2.45653 R20 2.63152 -0.00262 0.00084 -0.01241 -0.01163 2.61988 R21 3.86435 0.02142 0.00301 -0.00650 -0.00349 3.86086 R22 2.68905 0.00173 0.00037 -0.00453 -0.00415 2.68490 R23 2.64788 -0.00038 -0.00038 0.00536 0.00496 2.65285 R24 2.33948 -0.00014 0.00184 -0.01252 -0.01069 2.32879 R25 2.67506 -0.00082 -0.00239 0.01373 0.01135 2.68641 R26 1.91640 0.00018 0.00036 -0.00172 -0.00136 1.91504 R27 2.60656 -0.00124 0.00116 -0.00307 -0.00191 2.60465 R28 2.56803 -0.00057 -0.00345 0.01758 0.01413 2.58216 R29 2.48127 0.00145 0.00268 -0.01214 -0.00947 2.47180 R30 1.90789 -0.00029 -0.00018 0.00177 0.00158 1.90947 R31 1.90492 -0.00042 -0.00070 0.00474 0.00403 1.90895 R32 2.55120 0.00083 -0.00118 0.00607 0.00488 2.55608 R33 2.05443 -0.00676 0.00778 -0.04399 -0.03621 2.01822 R34 2.90278 -0.02182 0.00039 -0.01138 -0.01048 2.89230 R35 2.64398 0.01980 -0.01333 0.08564 0.07231 2.71629 R36 2.06897 -0.00033 -0.00041 0.00150 0.00108 2.07005 R37 2.07448 -0.00154 0.00076 -0.01093 -0.01017 2.06431 R38 3.27901 -0.02081 -0.00801 0.01449 0.00648 3.28549 R39 3.98084 -0.02854 0.00084 -0.05285 -0.05201 3.92883 R40 3.96589 0.00424 0.00063 0.00385 0.00447 3.97036 R41 3.94550 -0.00086 0.00522 -0.03042 -0.02520 3.92029 R42 1.95382 0.00910 -0.00865 0.05110 0.04245 1.99627 R43 1.92962 -0.00087 0.00016 -0.00350 -0.00334 1.92629 R44 1.95710 0.00339 -0.00599 0.10411 0.09812 2.05522 R45 1.92844 -0.00012 -0.00096 0.00580 0.00484 1.93329 R46 1.95830 0.00066 0.00324 -0.01795 -0.01470 1.94360 R47 1.93103 -0.00013 0.00012 -0.00085 -0.00073 1.93030 R48 1.92816 -0.00061 -0.00004 -0.00058 -0.00062 1.92754 R49 1.98614 0.00023 -0.00438 0.03492 0.03053 2.01667 R50 1.93025 -0.00042 0.00046 -0.00446 -0.00399 1.92626 R51 2.82796 -0.00221 0.00526 -0.02981 -0.02455 2.80341 R52 2.86959 -0.01074 -0.01092 0.05787 0.04694 2.91653 R53 3.09162 -0.00507 0.00549 -0.03459 -0.02910 3.06252 R54 2.69242 0.00146 -0.00128 0.00573 0.00445 2.69688 R55 2.07168 -0.00035 0.00064 -0.00250 -0.00186 2.06982 R56 2.07377 -0.00017 0.00038 -0.00119 -0.00081 2.07296 R57 2.06456 0.00014 0.00087 -0.00445 -0.00358 2.06098 R58 2.69744 0.00075 -0.00002 0.00879 0.00877 2.70620 R59 2.06720 0.00026 0.00024 -0.00007 0.00016 2.06736 R60 2.06917 0.00037 -0.00002 0.00173 0.00171 2.07088 R61 2.07620 0.00004 0.00022 -0.00288 -0.00266 2.07354 A1 2.20025 -0.00035 -0.00486 -0.00646 -0.01155 2.18870 A2 1.92208 -0.00087 0.00035 0.01496 0.01550 1.93758 A3 1.93766 -0.00074 -0.00442 0.02899 0.02456 1.96222 A4 1.82797 0.00457 0.00556 -0.02213 -0.01644 1.81153 A5 1.80058 -0.00452 -0.00536 0.02500 0.01933 1.81991 A6 1.71015 0.00279 0.01327 -0.05529 -0.04190 1.66825 A7 2.13641 0.02423 -0.00475 -0.00895 -0.01370 2.12272 A8 1.93630 0.00494 -0.00334 -0.02632 -0.03006 1.90624 A9 1.87651 0.01445 0.03063 -0.13664 -0.10653 1.76998 A10 1.91706 -0.02739 -0.00107 0.06958 0.06896 1.98602 A11 1.91337 -0.00254 -0.01427 0.06473 0.04894 1.96230 A12 1.90641 0.00900 0.00174 -0.01579 -0.01376 1.89265 A13 1.91400 0.00147 -0.01402 0.04466 0.03179 1.94579 A14 1.86747 0.01624 -0.00775 0.03029 0.02229 1.88976 A15 1.92267 0.00537 0.00313 0.01213 0.01505 1.93773 A16 2.04597 -0.00532 0.01041 -0.02878 -0.01863 2.02734 A17 1.89843 -0.01563 -0.00621 0.00747 0.00077 1.89921 A18 1.91704 -0.01255 -0.00664 -0.01900 -0.02574 1.89130 A19 1.80871 0.00983 0.00604 -0.00135 0.00581 1.81452 A20 1.91989 0.00033 0.00951 -0.03962 -0.02996 1.88993 A21 1.94317 0.02768 -0.00246 0.00925 0.00642 1.94959 A22 1.92235 -0.04966 -0.01061 -0.00211 -0.01410 1.90825 A23 1.86222 -0.01367 0.00224 0.00715 0.00916 1.87138 A24 1.85838 -0.03640 -0.00222 -0.02198 -0.02316 1.83522 A25 2.03666 -0.03730 0.00128 -0.04960 -0.04793 1.98873 A26 1.83729 0.11061 0.01132 0.06123 0.07252 1.90980 A27 2.10356 0.04361 0.00662 -0.00490 0.00162 2.10518 A28 2.31074 -0.03498 -0.00690 0.00983 0.00282 2.31356 A29 1.86882 -0.00842 0.00000 -0.00449 -0.00451 1.86431 A30 2.15189 0.00185 -0.00140 -0.00109 -0.00245 2.14944 A31 1.96301 -0.00107 -0.00173 0.01679 0.01500 1.97801 A32 2.16260 -0.00333 0.00321 -0.01626 -0.01303 2.14957 A33 1.84792 -0.00185 -0.00006 -0.00477 -0.00478 1.84313 A34 2.00104 0.02503 0.00459 -0.02504 -0.02048 1.98056 A35 2.40806 -0.02522 -0.00474 0.02890 0.02425 2.43231 A36 2.31557 -0.00476 0.00003 -0.01097 -0.01092 2.30465 A37 1.88799 0.00452 -0.00065 0.01151 0.01073 1.89872 A38 2.07607 -0.00053 0.00135 -0.00276 -0.00135 2.07472 A39 2.26700 -0.00007 0.00010 -0.00845 -0.00844 2.25855 A40 1.93194 0.00180 0.00143 -0.00918 -0.00780 1.92414 A41 2.08363 -0.00177 -0.00132 0.01647 0.01502 2.09865 A42 1.98582 0.00037 0.00007 -0.00217 -0.00210 1.98372 A43 2.19431 -0.00107 -0.00176 0.00911 0.00737 2.20168 A44 2.10248 0.00064 0.00153 -0.00668 -0.00515 2.09733 A45 2.04888 0.00008 0.00014 0.00062 0.00076 2.04964 A46 2.14726 -0.00033 0.00009 0.00088 0.00096 2.14823 A47 2.08696 0.00026 -0.00022 -0.00152 -0.00174 2.08522 A48 2.04010 -0.00012 0.00051 0.00222 0.00273 2.04283 A49 2.14057 -0.00019 0.00084 -0.00029 0.00055 2.14113 A50 2.06379 0.00009 0.00237 -0.01179 -0.00942 2.05437 A51 1.98317 0.00176 0.00112 -0.00709 -0.00600 1.97717 A52 1.85620 0.00751 0.00249 -0.02015 -0.01765 1.83856 A53 2.19935 -0.00574 -0.00048 0.01085 0.01035 2.20970 A54 2.22750 -0.00173 -0.00196 0.00887 0.00689 2.23440 A55 1.91159 0.00297 0.01225 -0.04800 -0.03567 1.87592 A56 1.73712 0.00448 0.00717 0.03476 0.04248 1.77960 A57 2.05087 -0.00954 -0.01170 -0.01478 -0.02747 2.02340 A58 1.87783 -0.01311 0.00474 0.00519 0.01103 1.88886 A59 1.86970 0.01692 -0.01248 0.09783 0.08622 1.95592 A60 2.00868 -0.00367 0.00297 -0.08275 -0.08017 1.92851 A61 1.75175 0.01789 0.01999 -0.07253 -0.05103 1.70073 A62 1.93502 0.00954 0.00395 0.01103 0.01457 1.94960 A63 1.98937 -0.02062 -0.01176 0.00960 -0.00212 1.98725 A64 1.95952 -0.00850 0.00254 0.00966 0.01211 1.97163 A65 1.94678 -0.00195 -0.01447 0.03947 0.02393 1.97072 A66 1.88137 0.00358 0.00011 0.00076 0.00079 1.88216 A67 1.92977 0.09128 -0.02917 0.27149 0.24232 2.17210 A68 1.59568 0.02903 -0.01173 0.06003 0.04775 1.64343 A69 1.55881 -0.01030 0.00377 -0.01354 -0.00962 1.54919 A70 1.55386 -0.03317 0.00939 -0.11786 -0.10848 1.44539 A71 1.57619 0.01427 0.00051 0.06762 0.06805 1.64424 A72 2.10789 0.00439 -0.02707 0.10826 0.08084 2.18873 A73 1.95524 -0.00074 0.01230 -0.06487 -0.05164 1.90360 A74 1.85264 -0.00381 -0.00696 0.02820 0.01966 1.87229 A75 1.81678 -0.00364 0.00965 -0.03683 -0.02580 1.79098 A76 1.83121 0.00096 0.00794 -0.02457 -0.01870 1.81251 A77 1.88830 0.00325 0.00625 -0.01825 -0.01222 1.87608 A78 1.98605 0.00084 -0.00461 0.02898 0.02436 2.01041 A79 1.88481 -0.00026 -0.00153 -0.00377 -0.00532 1.87949 A80 1.93488 -0.00008 0.00668 -0.03379 -0.02702 1.90786 A81 1.87038 -0.00012 0.00360 -0.01188 -0.00835 1.86203 A82 1.88004 0.00145 -0.00047 0.00371 0.00332 1.88335 A83 1.90558 -0.00197 -0.00384 0.01774 0.01393 1.91950 A84 1.98729 0.00064 0.00804 -0.02591 -0.01827 1.96902 A85 1.76820 -0.00352 0.00465 -0.05595 -0.05149 1.71671 A86 2.03825 -0.00009 -0.00407 0.01436 0.01042 2.04867 A87 1.87608 0.00197 0.00061 0.01351 0.01339 1.88947 A88 1.88192 -0.00072 -0.00086 0.00074 -0.00014 1.88178 A89 1.90195 0.00196 -0.00890 0.05641 0.04765 1.94960 A90 1.88425 0.01067 -0.00221 0.00975 0.00714 1.89139 A91 1.86440 -0.00952 -0.01856 0.09237 0.07389 1.93829 A92 1.68843 -0.00193 -0.00536 0.02232 0.01694 1.70537 A93 2.11697 0.01355 0.01454 -0.05203 -0.03883 2.07814 A94 1.95206 0.00224 -0.00304 0.01839 0.01475 1.96681 A95 1.90604 -0.01802 0.00804 -0.06547 -0.05810 1.84795 A96 2.09557 -0.00012 -0.00394 0.03055 0.02661 2.12218 A97 1.88778 -0.00031 0.00253 -0.01174 -0.00923 1.87855 A98 1.91111 -0.00039 0.00032 -0.00148 -0.00118 1.90994 A99 1.94375 0.00006 0.00147 -0.00872 -0.00727 1.93648 A100 1.89793 0.00036 -0.00115 0.00522 0.00407 1.90199 A101 1.92174 0.00006 -0.00202 0.01054 0.00849 1.93022 A102 1.90101 0.00022 -0.00121 0.00638 0.00517 1.90617 A103 2.02676 0.00204 0.00021 0.01107 0.01128 2.03804 A104 1.93488 0.00000 -0.00574 0.03841 0.03276 1.96764 A105 1.87442 0.00012 0.00096 -0.00554 -0.00463 1.86979 A106 1.93303 0.00050 0.00620 -0.03958 -0.03336 1.89967 A107 1.91471 -0.00028 0.00118 -0.01870 -0.01750 1.89721 A108 1.90090 0.00016 -0.00130 0.01469 0.01355 1.91444 A109 1.90563 -0.00052 -0.00124 0.01001 0.00864 1.91427 A110 3.13500 0.00397 0.00428 0.05408 0.05843 3.19343 A111 3.13005 -0.01890 0.00990 -0.05024 -0.04043 3.08963 A112 2.91305 -0.00497 0.00309 -0.04870 -0.04547 2.86757 A113 3.13428 -0.00131 -0.00775 0.01174 0.00359 3.13787 D1 -0.02545 0.00415 0.01985 0.02836 0.04813 0.02268 D2 2.38542 0.00683 0.01834 0.01311 0.03128 2.41670 D3 -2.04868 0.00394 0.01826 0.01731 0.03582 -2.01286 D4 -0.64776 -0.00177 -0.02125 0.02912 0.00820 -0.63956 D5 -3.04803 0.00299 -0.00743 -0.00519 -0.01294 -3.06097 D6 1.36325 -0.00163 -0.01586 0.02852 0.01265 1.37590 D7 0.71897 0.00384 -0.04307 0.05231 0.01078 0.72975 D8 -1.37305 -0.00494 -0.04288 0.07379 0.02834 -1.34470 D9 2.82840 0.00020 -0.04375 0.06148 0.01875 2.84715 D10 3.08426 0.00368 0.02849 -0.03926 -0.01077 3.07349 D11 -1.13803 -0.00269 0.01832 -0.00621 0.01216 -1.12587 D12 0.92346 0.01080 0.03644 -0.01842 0.01846 0.94193 D13 -1.07156 -0.00183 0.02479 -0.03779 -0.01317 -1.08474 D14 0.98933 -0.00819 0.01462 -0.00474 0.00976 0.99909 D15 3.05082 0.00530 0.03274 -0.01695 0.01606 3.06688 D16 1.02564 0.00152 0.00031 0.05908 0.05907 1.08471 D17 3.08653 -0.00485 -0.00986 0.09214 0.08200 -3.11465 D18 -1.13516 0.00864 0.00826 0.07992 0.08830 -1.04686 D19 2.48797 -0.02557 -0.00629 -0.02509 -0.03134 2.45663 D20 -1.75349 -0.01206 -0.01747 0.02275 0.00510 -1.74839 D21 0.28547 -0.02842 -0.02483 0.00362 -0.02111 0.26435 D22 -0.80136 0.00392 0.04641 -0.06491 -0.01837 -0.81973 D23 -2.76703 0.01548 0.03337 -0.07063 -0.03707 -2.80411 D24 1.33621 0.02217 0.03098 0.01609 0.04730 1.38351 D25 -2.93682 -0.00353 0.05475 -0.06832 -0.01367 -2.95048 D26 1.38070 0.00802 0.04171 -0.07404 -0.03237 1.34833 D27 -0.79924 0.01472 0.03932 0.01268 0.05200 -0.74724 D28 1.32052 0.01498 0.06177 -0.06775 -0.00614 1.31438 D29 -0.64516 0.02654 0.04873 -0.07347 -0.02484 -0.67000 D30 -2.82510 0.03323 0.04634 0.01325 0.05953 -2.76556 D31 2.44905 -0.02712 -0.00697 -0.00618 -0.01318 2.43586 D32 -1.77675 -0.08665 -0.01774 -0.02903 -0.04666 -1.82341 D33 0.20870 0.01143 -0.00855 0.04551 0.03676 0.24545 D34 0.70572 -0.02890 0.00205 -0.04182 -0.03962 0.66610 D35 -2.44954 -0.00607 -0.01230 0.00663 -0.00555 -2.45509 D36 2.81475 -0.04550 -0.00798 -0.04513 -0.05307 2.76168 D37 -0.34051 -0.02267 -0.02232 0.00333 -0.01900 -0.35952 D38 -1.29561 -0.04822 -0.00140 -0.08154 -0.08307 -1.37867 D39 1.83232 -0.02539 -0.01574 -0.03309 -0.04900 1.78332 D40 -0.61468 0.00189 0.03571 -0.05853 -0.02331 -0.63799 D41 -2.68852 -0.00192 0.01974 -0.03539 -0.01583 -2.70436 D42 1.46814 0.00107 0.02509 -0.05173 -0.02651 1.44163 D43 -2.79926 0.00324 0.03621 -0.04099 -0.00546 -2.80472 D44 1.41008 -0.00057 0.02023 -0.01784 0.00202 1.41210 D45 -0.71643 0.00241 0.02559 -0.03419 -0.00866 -0.72510 D46 1.42799 -0.00837 0.03007 -0.02850 0.00189 1.42987 D47 -0.64586 -0.01218 0.01409 -0.00536 0.00936 -0.63650 D48 -2.77237 -0.00920 0.01945 -0.02170 -0.00132 -2.77369 D49 -0.15664 0.00525 0.00714 -0.01520 -0.00803 -0.16467 D50 3.09547 0.03022 0.00619 -0.00879 -0.00268 3.09279 D51 2.99551 -0.01208 0.01842 -0.05274 -0.03429 2.96123 D52 -0.03556 0.01289 0.01748 -0.04633 -0.02894 -0.06450 D53 -3.11391 -0.02373 -0.00527 0.00553 0.00018 -3.11372 D54 0.01150 -0.02095 0.00471 -0.02107 -0.01641 -0.00491 D55 0.01537 -0.00281 -0.01804 0.04917 0.03084 0.04621 D56 3.14078 -0.00002 -0.00806 0.02257 0.01425 -3.12816 D57 0.03994 -0.01713 -0.00913 0.02220 0.01300 0.05294 D58 2.98247 -0.02874 -0.01064 0.02334 0.01314 2.99560 D59 -2.99034 0.00764 -0.00974 0.02752 0.01757 -2.97278 D60 -0.04782 -0.00398 -0.01125 0.02866 0.01770 -0.03012 D61 3.01855 0.00453 0.00839 -0.01902 -0.01042 3.00813 D62 -0.02866 0.01462 -0.00266 0.01019 0.00779 -0.02086 D63 0.14874 0.00958 0.00841 -0.00845 -0.00017 0.14857 D64 -2.89846 0.01967 -0.00264 0.02076 0.01804 -2.88042 D65 0.80627 -0.00102 0.00866 -0.00702 0.00009 0.80636 D66 -2.33983 0.00205 -0.00113 0.01644 0.01512 -2.32471 D67 -2.62340 -0.00995 0.00800 -0.01525 -0.00841 -2.63181 D68 0.51368 -0.00688 -0.00178 0.00821 0.00662 0.52030 D69 -2.06123 0.00664 0.00393 0.02276 0.02756 -2.03368 D70 -0.11035 0.00603 0.01026 -0.00884 0.00236 -0.10799 D71 1.93621 0.00385 0.00040 0.00141 0.00255 1.93876 D72 0.63618 0.00017 0.00757 -0.00237 0.00529 0.64148 D73 2.58707 -0.00043 0.01389 -0.03397 -0.01990 2.56716 D74 -1.64956 -0.00261 0.00403 -0.02372 -0.01972 -1.66927 D75 -0.05224 0.00806 -0.00078 -0.00508 -0.00569 -0.05794 D76 3.12791 0.00956 -0.00938 0.03130 0.02192 -3.13336 D77 2.98684 -0.00271 0.01115 -0.03627 -0.02495 2.96188 D78 -0.11620 -0.00122 0.00256 0.00010 0.00266 -0.11354 D79 0.00802 -0.00726 0.01298 -0.03732 -0.02444 -0.01642 D80 -3.11704 -0.01006 0.00279 -0.01017 -0.00757 -3.12461 D81 -3.05430 0.00153 0.00374 -0.01212 -0.00829 -3.06258 D82 0.10383 -0.00127 -0.00645 0.01503 0.00858 0.11241 D83 -3.10484 0.00033 -0.00403 0.00063 -0.00347 -3.10831 D84 0.07321 0.00201 0.00038 -0.00761 -0.00727 0.06595 D85 0.07070 0.00161 -0.01162 0.03321 0.02176 0.09245 D86 -3.03443 0.00329 -0.00720 0.02497 0.01796 -3.01647 D87 -3.12410 -0.00119 -0.00098 0.00488 0.00390 -3.12020 D88 0.00361 -0.00058 -0.00075 0.00369 0.00294 0.00655 D89 0.05620 0.00060 0.00375 -0.00399 -0.00020 0.05600 D90 -3.09927 0.00121 0.00397 -0.00518 -0.00116 -3.10043 D91 -3.05378 0.00064 0.00556 -0.01162 -0.00605 -3.05983 D92 -0.21309 -0.00019 0.02085 -0.05094 -0.03008 -0.24317 D93 0.10120 0.00005 0.00534 -0.01049 -0.00515 0.09604 D94 2.94189 -0.00077 0.02063 -0.04980 -0.02918 2.91271 D95 -0.03358 -0.00172 -0.00215 0.00902 0.00687 -0.02671 D96 3.09384 -0.00110 -0.00192 0.00782 0.00591 3.09975 D97 3.14045 -0.00082 -0.00620 0.01387 0.00777 -3.13497 D98 -0.02076 0.00263 0.00588 -0.01861 -0.01274 -0.03350 D99 0.74898 -0.01542 -0.04914 0.07343 0.02526 0.77424 D100 2.80484 0.00207 -0.03166 0.04974 0.01868 2.82352 D101 -1.36453 -0.00071 -0.03997 0.08585 0.04652 -1.31801 D102 -1.24292 -0.01630 -0.06748 0.10978 0.04241 -1.20052 D103 0.81294 0.00119 -0.05000 0.08609 0.03582 0.84876 D104 2.92675 -0.00159 -0.05831 0.12220 0.06367 2.99042 D105 2.95790 -0.02609 -0.05687 0.03372 -0.02278 2.93512 D106 -1.26942 -0.00860 -0.03939 0.01003 -0.02937 -1.29880 D107 0.84439 -0.01139 -0.04770 0.04614 -0.00152 0.84287 D108 -1.81382 -0.02349 0.00384 -0.04322 -0.03761 -1.85143 D109 0.34505 -0.01231 0.00190 -0.03665 -0.03424 0.31082 D110 2.43192 -0.01913 0.00083 -0.01162 -0.01306 2.41886 D111 1.55846 -0.01259 -0.02533 0.05708 0.03202 1.59047 D112 -0.74445 -0.03040 -0.02919 0.05057 0.02126 -0.72319 D113 -2.70702 -0.00790 -0.03144 0.08920 0.05761 -2.64942 D114 0.10365 0.00363 -0.00971 0.05232 0.04326 0.14691 D115 2.25281 0.00144 -0.00774 0.02990 0.02257 2.27538 D116 -1.97283 0.00264 0.00221 -0.01004 -0.00799 -1.98082 D117 3.01670 -0.00150 -0.00661 0.00281 -0.00308 3.01362 D118 -1.11733 -0.00368 -0.00464 -0.01962 -0.02377 -1.14110 D119 0.94022 -0.00249 0.00531 -0.05955 -0.05433 0.88589 D120 -2.74925 -0.00034 -0.00306 0.01700 0.01423 -2.73502 D121 -0.67733 -0.00018 -0.00509 0.02233 0.01770 -0.65963 D122 1.41368 0.00263 -0.00863 0.03396 0.02552 1.43920 D123 -0.60040 0.00103 -0.00587 0.00926 0.00270 -0.59770 D124 1.47152 0.00119 -0.00789 0.01460 0.00617 1.47769 D125 -2.72065 0.00401 -0.01144 0.02623 0.01399 -2.70666 D126 1.45374 -0.00333 0.00717 -0.04550 -0.03868 1.41506 D127 -2.75752 -0.00317 0.00514 -0.04017 -0.03521 -2.79274 D128 -0.66651 -0.00036 0.00160 -0.02854 -0.02739 -0.69390 D129 -2.85488 -0.00193 0.00195 -0.02248 -0.02015 -2.87503 D130 -0.78080 -0.00175 0.00261 -0.02217 -0.01932 -0.80012 D131 1.30604 -0.00437 0.00089 -0.02275 -0.02124 1.28480 D132 0.51526 0.00304 -0.00114 0.02621 0.02533 0.54059 D133 2.58934 0.00322 -0.00048 0.02653 0.02615 2.61549 D134 -1.60701 0.00060 -0.00220 0.02595 0.02423 -1.58278 D135 -2.95238 -0.00316 -0.00232 0.00388 0.00056 -2.95182 D136 -0.94411 -0.00263 0.00475 -0.02390 -0.01952 -0.96363 D137 1.11867 -0.00266 -0.00500 0.01435 0.00869 1.12737 D138 0.19653 -0.00185 0.00544 -0.00787 -0.00302 0.19350 D139 2.20479 -0.00132 0.01250 -0.03564 -0.02310 2.18169 D140 -2.01561 -0.00135 0.00275 0.00260 0.00511 -2.01050 D141 -1.84423 -0.00908 -0.01217 0.04508 0.03244 -1.81178 D142 0.11840 0.00255 -0.01803 0.07214 0.05353 0.17193 D143 2.51083 0.00671 0.00834 -0.04807 -0.03867 2.47216 D144 2.32884 -0.00024 -0.00249 -0.00088 -0.00335 2.32548 D145 -1.88869 -0.00021 -0.00221 -0.00224 -0.00445 -1.89314 D146 0.21486 -0.00016 -0.00256 -0.00084 -0.00342 0.21144 D147 0.85580 0.00034 -0.00234 0.01092 0.00847 0.86427 D148 2.94733 0.00007 -0.00363 0.00700 0.00324 2.95057 D149 -1.25642 -0.00020 -0.00097 -0.00681 -0.00755 -1.26397 Item Value Threshold Converged? Maximum Force 0.110613 0.000450 NO RMS Force 0.015049 0.000300 NO Maximum Displacement 2.044150 0.001800 NO RMS Displacement 0.334798 0.001200 NO Predicted change in Energy=-3.632980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:01:07 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.222864 14.430227 -1.125530 2 8 0 21.138031 14.213757 -2.273910 3 8 0 20.405604 13.842119 0.279992 4 8 0 19.984737 16.067005 -0.846320 5 6 0 20.598064 17.070645 -1.674834 6 1 0 20.533627 16.761334 -2.723053 7 1 0 21.619109 17.062735 -1.302055 8 6 0 19.960533 18.460376 -1.538579 9 1 0 20.542082 19.170761 -2.155486 10 8 0 18.566557 18.450765 -2.012302 11 6 0 17.796771 19.261873 -1.144057 12 1 0 17.070640 19.865600 -1.693159 13 7 0 16.961689 18.369775 -0.225876 14 6 0 17.471700 17.219826 0.265836 15 1 0 18.400292 16.802957 -0.064611 16 7 0 16.663020 16.602454 1.074994 17 6 0 15.497431 17.353062 1.081889 18 6 0 14.218068 17.118676 1.653673 19 8 0 13.801641 16.130333 2.260667 20 7 0 13.345014 18.203407 1.367234 21 1 0 12.424043 18.103615 1.778121 22 6 0 13.638636 19.298094 0.582872 23 7 0 12.670777 20.253015 0.446944 24 1 0 12.864059 21.016195 -0.186466 25 1 0 11.709393 20.097208 0.715110 26 7 0 14.792330 19.461905 -0.011331 27 6 0 15.673298 18.468936 0.248450 28 6 0 19.865186 19.015439 -0.135047 29 1 0 19.475096 18.242244 0.489941 30 6 0 18.789106 20.092426 -0.292220 31 1 0 18.346858 20.397296 0.662468 32 1 0 19.156672 20.991044 -0.792903 33 8 0 21.072264 19.584251 0.399303 34 78 0 17.310568 14.739588 1.608454 35 7 0 19.253097 15.363722 2.007799 36 7 0 15.382556 14.005356 1.210996 37 7 0 18.189878 12.860657 1.618706 38 1 0 17.568721 12.131334 1.268459 39 1 0 18.944101 13.038297 0.884912 40 1 0 18.588953 12.534634 2.498187 41 1 0 15.184096 13.075782 1.589335 42 1 0 14.707491 14.650182 1.642641 43 1 0 15.235702 13.971202 0.200716 44 1 0 19.580112 16.367871 2.033957 45 1 0 19.533553 15.014321 2.923404 46 1 0 19.900363 14.898333 1.268016 47 15 0 22.061803 18.829384 1.613277 48 8 0 23.092485 18.008183 0.932029 49 8 0 21.193403 18.182018 2.712717 50 8 0 22.671443 20.180705 2.268008 51 6 0 24.007076 20.605246 1.998686 52 1 0 23.974036 21.674041 1.761471 53 1 0 24.624419 20.457334 2.893302 54 1 0 24.435822 20.041327 1.169451 55 8 0 18.641456 14.099417 -1.505064 56 6 0 18.207854 14.449604 -2.824214 57 1 0 18.884761 14.085072 -3.602516 58 1 0 17.223159 13.992084 -2.972424 59 1 0 18.121795 15.541465 -2.890801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1106566 0.0791227 0.0607820 Leave Link 202 at Mon Dec 8 20:01:07 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4845.6955746228 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:01:07 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15860 LenP2D= 52945. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.24D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 568 568 569 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:01:07 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:01:07 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.302927 0.326089 -0.659747 Rot= 0.999961 -0.004835 0.005360 0.005038 Ang= -1.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.249657 0.198824 -0.716816 Rot= 0.999960 -0.003527 0.007314 0.003719 Ang= -1.02 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.12D-01 Max alpha theta= 4.715 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:01:08 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.26656649277 DIIS: error= 9.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.26656649277 IErMin= 1 ErrMin= 9.52D-03 ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 1.41D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 66.385 Goal= None Shift= 0.000 GapD= 66.385 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.28D-03 MaxDP=7.54D-02 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-03 CP: 9.96D-01 E= -2465.44462692266 Delta-E= -0.178060429896 Rises=F Damp=F DIIS: error= 7.96D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.44462692266 IErMin= 2 ErrMin= 7.96D-03 ErrMax= 7.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-02 BMatP= 1.41D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.96D-02 Coeff-Com: 0.210D+00 0.790D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.193D+00 0.807D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.71D-04 MaxDP=7.86D-02 DE=-1.78D-01 OVMax= 6.34D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.53D-04 CP: 9.94D-01 8.80D-01 E= -2465.42385765405 Delta-E= 0.020769268615 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.44462692266 IErMin= 2 ErrMin= 7.96D-03 ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-02 BMatP= 3.13D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: 0.000D+00 0.614D+00 0.386D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=4.37D-02 DE= 2.08D-02 OVMax= 5.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.44D-05 CP: 9.95D-01 9.78D-01 5.41D-01 E= -2465.46982600534 Delta-E= -0.045968351291 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46982600534 IErMin= 4 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 3.13D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.187D-01 0.278D+00 0.146D+00 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.184D-01 0.273D+00 0.144D+00 0.602D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=6.59D-03 DE=-4.60D-02 OVMax= 5.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-05 CP: 9.95D-01 9.95D-01 4.88D-01 7.21D-01 E= -2465.47055702344 Delta-E= -0.000731018098 Rises=F Damp=F DIIS: error= 6.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47055702344 IErMin= 5 ErrMin= 6.37D-04 ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 Coeff-Com: -0.511D-02 0.574D-01 0.715D-02 0.348D+00 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.507D-02 0.570D-01 0.710D-02 0.346D+00 0.595D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.04D-03 DE=-7.31D-04 OVMax= 2.08D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 9.95D-01 9.97D-01 4.87D-01 8.25D-01 6.68D-01 E= -2465.47064373765 Delta-E= -0.000086714212 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47064373765 IErMin= 6 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.125D-02 0.940D-02-0.585D-02 0.129D+00 0.295D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D-02 0.939D-02-0.584D-02 0.129D+00 0.295D+00 0.573D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=4.42D-04 DE=-8.67D-05 OVMax= 6.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 9.95D-01 9.97D-01 4.88D-01 8.33D-01 7.21D-01 CP: 7.25D-01 E= -2465.47064802716 Delta-E= -0.000004289511 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47064802716 IErMin= 7 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 6.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04-0.278D-02-0.424D-02 0.270D-01 0.952D-01 0.359D+00 Coeff-Com: 0.526D+00 Coeff: -0.493D-04-0.278D-02-0.424D-02 0.270D-01 0.952D-01 0.359D+00 Coeff: 0.526D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.60D-04 DE=-4.29D-06 OVMax= 2.10D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 9.95D-01 9.97D-01 4.88D-01 8.38D-01 7.30D-01 CP: 7.81D-01 7.08D-01 E= -2465.47064912899 Delta-E= -0.000001101830 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47064912899 IErMin= 8 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-04-0.217D-02-0.153D-02 0.285D-02 0.240D-01 0.136D+00 Coeff-Com: 0.262D+00 0.579D+00 Coeff: 0.685D-04-0.217D-02-0.153D-02 0.285D-02 0.240D-01 0.136D+00 Coeff: 0.262D+00 0.579D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=6.74D-05 DE=-1.10D-06 OVMax= 7.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 9.95D-01 9.98D-01 4.88D-01 8.38D-01 7.32D-01 CP: 8.04D-01 7.39D-01 7.96D-01 E= -2465.47064919482 Delta-E= -0.000000065828 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47064919482 IErMin= 9 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 7.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-04-0.759D-03-0.169D-03-0.250D-02-0.113D-02 0.201D-01 Coeff-Com: 0.621D-01 0.315D+00 0.607D+00 Coeff: 0.427D-04-0.759D-03-0.169D-03-0.250D-02-0.113D-02 0.201D-01 Coeff: 0.621D-01 0.315D+00 0.607D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=4.42D-05 DE=-6.58D-08 OVMax= 4.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 9.95D-01 9.98D-01 4.88D-01 8.39D-01 7.34D-01 CP: 8.12D-01 7.54D-01 8.96D-01 8.67D-01 E= -2465.47064920627 Delta-E= -0.000000011454 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47064920627 IErMin=10 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.730D-04 0.158D-03-0.201D-02-0.500D-02-0.120D-01 Coeff-Com: -0.856D-02 0.879D-01 0.362D+00 0.577D+00 Coeff: 0.139D-04-0.730D-04 0.158D-03-0.201D-02-0.500D-02-0.120D-01 Coeff: -0.856D-02 0.879D-01 0.362D+00 0.577D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.01D-05 DE=-1.15D-08 OVMax= 2.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 9.95D-01 9.98D-01 4.89D-01 8.39D-01 7.34D-01 CP: 8.13D-01 7.66D-01 9.31D-01 9.71D-01 7.35D-01 E= -2465.47064920878 Delta-E= -0.000000002506 Rises=F Damp=F DIIS: error= 7.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47064920878 IErMin=11 ErrMin= 7.11D-07 ErrMax= 7.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-05 0.804D-04 0.109D-03-0.748D-03-0.275D-02-0.103D-01 Coeff-Com: -0.149D-01 0.439D-03 0.115D+00 0.340D+00 0.573D+00 Coeff: 0.179D-05 0.804D-04 0.109D-03-0.748D-03-0.275D-02-0.103D-01 Coeff: -0.149D-01 0.439D-03 0.115D+00 0.340D+00 0.573D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=8.91D-06 DE=-2.51D-09 OVMax= 9.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 9.95D-01 9.98D-01 4.89D-01 8.39D-01 7.35D-01 CP: 8.14D-01 7.69D-01 9.47D-01 9.98D-01 8.38D-01 CP: 7.26D-01 E= -2465.47064920927 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.47064920927 IErMin=12 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.669D-04 0.414D-04-0.129D-03-0.919D-03-0.463D-02 Coeff-Com: -0.807D-02-0.150D-01 0.116D-01 0.117D+00 0.365D+00 0.535D+00 Coeff: -0.122D-05 0.669D-04 0.414D-04-0.129D-03-0.919D-03-0.463D-02 Coeff: -0.807D-02-0.150D-01 0.116D-01 0.117D+00 0.365D+00 0.535D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=3.21D-06 DE=-4.92D-10 OVMax= 3.69D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 9.95D-01 9.98D-01 4.89D-01 8.39D-01 7.35D-01 CP: 8.14D-01 7.70D-01 9.50D-01 1.01D+00 8.59D-01 CP: 8.37D-01 6.43D-01 E= -2465.47064920945 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.47064920945 IErMin=13 ErrMin= 6.33D-08 ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-12 BMatP= 8.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-06 0.251D-04 0.628D-05 0.443D-04-0.920D-04-0.103D-02 Coeff-Com: -0.224D-02-0.858D-02-0.106D-01 0.149D-01 0.120D+00 0.299D+00 Coeff-Com: 0.589D+00 Coeff: -0.912D-06 0.251D-04 0.628D-05 0.443D-04-0.920D-04-0.103D-02 Coeff: -0.224D-02-0.858D-02-0.106D-01 0.149D-01 0.120D+00 0.299D+00 Coeff: 0.589D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.12D-06 DE=-1.84D-10 OVMax= 1.27D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.16D-09 CP: 9.95D-01 9.98D-01 4.89D-01 8.39D-01 7.35D-01 CP: 8.14D-01 7.70D-01 9.51D-01 1.02D+00 8.69D-01 CP: 8.49D-01 7.22D-01 7.46D-01 E= -2465.47064920964 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.47064920964 IErMin=14 ErrMin= 2.70D-08 ErrMax= 2.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 8.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-06 0.530D-05-0.891D-06 0.367D-04 0.566D-04-0.113D-04 Coeff-Com: -0.273D-03-0.287D-02-0.688D-02-0.574D-02 0.205D-01 0.957D-01 Coeff-Com: 0.320D+00 0.580D+00 Coeff: -0.342D-06 0.530D-05-0.891D-06 0.367D-04 0.566D-04-0.113D-04 Coeff: -0.273D-03-0.287D-02-0.688D-02-0.574D-02 0.205D-01 0.957D-01 Coeff: 0.320D+00 0.580D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=3.21D-07 DE=-1.81D-10 OVMax= 3.52D-07 SCF Done: E(RB3LYP) = -2465.47064921 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0386 KE= 2.373780401434D+03 PE=-1.546028324740D+04 EE= 5.775336622129D+03 Leave Link 502 at Mon Dec 8 20:01:51 2025, MaxMem= 4026531840 cpu: 1028.9 elap: 42.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:01:51 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= 19306 NPrTT= 120500 LenC2= 15860 LenP2D= 52945. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:01:51 2025, MaxMem= 4026531840 cpu: 9.1 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:01:51 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:02:01 2025, MaxMem= 4026531840 cpu: 238.7 elap: 10.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.06053599D+01-1.12553323D+00-3.48407122D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002355146 0.016430417 -0.007197425 2 8 -0.000379026 -0.002930850 0.002648504 3 8 -0.003973516 -0.008747494 -0.012781439 4 8 -0.011020349 0.001784018 0.003167837 5 6 0.002957664 -0.006110686 -0.000904802 6 1 0.005104787 -0.000464952 0.000530887 7 1 0.009031324 0.015259803 -0.009473051 8 6 0.011497933 -0.010212930 -0.004438938 9 1 -0.002704537 -0.006142212 0.000383135 10 8 -0.003409472 0.006746500 0.011084679 11 6 -0.004386308 0.011036443 0.000138014 12 1 -0.000421036 -0.003797553 -0.002937730 13 7 0.004639509 0.004516185 -0.014401429 14 6 0.011125987 0.008364283 -0.011345737 15 1 0.008090859 -0.003048834 -0.003327811 16 7 -0.015848694 -0.007490629 0.011010296 17 6 -0.005710307 0.004922373 -0.000452081 18 6 0.000235392 0.005127909 -0.006594237 19 8 -0.003914436 -0.002616302 0.004840385 20 7 -0.001696830 -0.003290603 0.003164651 21 1 -0.000868186 -0.000039987 0.000503742 22 6 -0.010755831 0.004361051 0.001619725 23 7 0.002601565 -0.003768118 0.002295209 24 1 0.000554400 -0.001332413 0.000027379 25 1 0.002131585 -0.000533730 -0.000555169 26 7 0.009323440 -0.002690486 -0.002679047 27 6 0.005263171 0.004753194 0.004937070 28 6 0.034948583 0.034142784 0.018464546 29 1 0.003619056 -0.007381778 0.017775945 30 6 -0.014007740 -0.016450125 0.005414826 31 1 0.001377450 -0.000457515 -0.000643141 32 1 0.000851821 -0.002984695 -0.005603936 33 8 -0.013709504 -0.009719000 -0.005203889 34 78 0.003423867 -0.002373450 0.000710995 35 7 0.016999353 0.022108598 -0.001812678 36 7 0.002458160 -0.007063688 0.000370511 37 7 -0.002733148 0.000427137 -0.011113817 38 1 0.001356796 -0.001383969 0.000904228 39 1 0.003325725 -0.007024966 0.013160572 40 1 0.004059090 0.000379080 -0.001028741 41 1 0.002066623 0.001170192 -0.001346058 42 1 -0.004598791 0.005344426 0.000281045 43 1 -0.002366419 0.000136760 0.000815363 44 1 -0.010899092 -0.011216936 0.001839212 45 1 0.001314873 -0.000971551 0.002607397 46 1 -0.009502593 0.001747109 0.014709831 47 15 -0.032449496 -0.026658257 0.029154406 48 8 0.012856284 -0.003661437 -0.016199667 49 8 -0.002778759 0.012532932 -0.031055182 50 8 0.002809376 0.011272467 -0.000136520 51 6 -0.005484598 -0.000825385 -0.000510464 52 1 0.001866764 0.000698429 -0.000796531 53 1 -0.000191835 -0.000266041 0.000100157 54 1 0.001531049 -0.000643530 -0.001241381 55 8 0.000524642 -0.014037136 -0.001618747 56 6 -0.003398378 0.002478252 0.002397489 57 1 0.002546709 -0.000347810 0.002724063 58 1 0.000129683 0.001210935 0.000655500 59 1 -0.001059496 -0.000266226 -0.003037951 ------------------------------------------------------------------- Cartesian Forces: Max 0.034948583 RMS 0.008871069 Leave Link 716 at Mon Dec 8 20:02:01 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.086301803 RMS 0.013175259 Search for a local minimum. Step number 76 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13175D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.27156782 RMS(Int)= 0.01099624 Iteration 2 RMS(Cart)= 0.07421340 RMS(Int)= 0.00087512 Iteration 3 RMS(Cart)= 0.00232430 RMS(Int)= 0.00000095 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 75 74 DE= 2.90D-03 DEPred=-3.63D-02 R=-7.99D-02 Trust test=-7.99D-02 RLast= 5.72D-01 DXMaxT set to 5.69D-01 ITU= -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 ITU= 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48841. Iteration 1 RMS(Cart)= 0.08188714 RMS(Int)= 0.00072527 Iteration 2 RMS(Cart)= 0.00213314 RMS(Int)= 0.00031008 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00031008 ITry= 1 IFail=0 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 5.69D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80862 0.00119 -0.00005 0.00000 -0.00373 2.80489 R2 2.88376 -0.00163 -0.00041 0.00000 0.01566 2.89942 R3 3.16292 0.00503 -0.00201 0.00000 0.00492 3.16784 R4 3.15465 0.00168 0.00304 0.00000 -0.01539 3.13926 R5 2.69326 0.01389 0.00287 0.00000 0.02839 2.72165 R6 2.07017 -0.00034 -0.00062 0.00000 -0.00192 2.06825 R7 2.06598 0.00107 0.00375 0.00000 -0.00811 2.05787 R8 2.87702 0.00099 -0.00312 0.00000 0.02068 2.89770 R9 2.07837 -0.00072 -0.00234 0.00000 0.00948 2.08785 R10 2.77062 0.01758 0.00060 0.00000 0.01195 2.78257 R11 2.91622 0.00099 0.01121 0.00000 -0.04718 2.86904 R12 2.63113 0.01086 -0.00434 0.00000 0.03979 2.67092 R13 2.06238 0.00006 0.00010 0.00000 0.00199 2.06438 R14 2.87056 0.02049 -0.00296 0.00000 0.01489 2.88545 R15 2.87401 0.02514 -0.00467 0.00000 0.04922 2.92324 R16 2.55490 0.02322 0.00158 0.00000 -0.00092 2.55397 R17 2.59591 0.00133 -0.00054 0.00000 0.00477 2.60068 R18 2.04454 -0.00182 0.00398 0.00000 -0.01824 2.02630 R19 2.49657 0.01354 0.00706 0.00000 -0.03297 2.46360 R20 2.63152 -0.00262 0.00084 0.00000 -0.01080 2.62072 R21 3.86435 0.02142 0.00301 0.00000 -0.00049 3.86386 R22 2.68905 0.00173 0.00037 0.00000 -0.00379 2.68526 R23 2.64788 -0.00038 -0.00038 0.00000 0.00457 2.65245 R24 2.33948 -0.00014 0.00184 0.00000 -0.00885 2.33063 R25 2.67506 -0.00082 -0.00239 0.00000 0.00895 2.68401 R26 1.91640 0.00018 0.00036 0.00000 -0.00100 1.91540 R27 2.60656 -0.00124 0.00116 0.00000 -0.00075 2.60581 R28 2.56803 -0.00057 -0.00345 0.00000 0.01069 2.57871 R29 2.48127 0.00145 0.00268 0.00000 -0.00677 2.47450 R30 1.90789 -0.00029 -0.00018 0.00000 0.00140 1.90929 R31 1.90492 -0.00042 -0.00070 0.00000 0.00333 1.90825 R32 2.55120 0.00083 -0.00118 0.00000 0.00371 2.55491 R33 2.05443 -0.00676 0.00778 0.00000 -0.02844 2.02599 R34 2.90278 -0.02182 0.00039 0.00000 -0.00996 2.89282 R35 2.64398 0.01980 -0.01333 0.00000 0.05897 2.70295 R36 2.06897 -0.00033 -0.00041 0.00000 0.00067 2.06964 R37 2.07448 -0.00154 0.00076 0.00000 -0.00941 2.06507 R38 3.27901 -0.02081 -0.00801 0.00000 -0.00153 3.27748 R39 3.98084 -0.02854 0.00084 0.00000 -0.05117 3.92967 R40 3.96589 0.00424 0.00063 0.00000 0.00510 3.97098 R41 3.94550 -0.00086 0.00522 0.00000 -0.01998 3.92552 R42 1.95382 0.00910 -0.00865 0.00000 0.03380 1.98762 R43 1.92962 -0.00087 0.00016 0.00000 -0.00317 1.92645 R44 1.95710 0.00339 -0.00599 0.00000 0.09213 2.04922 R45 1.92844 -0.00012 -0.00096 0.00000 0.00388 1.93233 R46 1.95830 0.00066 0.00324 0.00000 -0.01146 1.94684 R47 1.93103 -0.00013 0.00012 0.00000 -0.00061 1.93042 R48 1.92816 -0.00061 -0.00004 0.00000 -0.00067 1.92750 R49 1.98614 0.00023 -0.00438 0.00000 0.02615 2.01229 R50 1.93025 -0.00042 0.00046 0.00000 -0.00353 1.92672 R51 2.82796 -0.00221 0.00526 0.00000 -0.01928 2.80867 R52 2.86959 -0.01074 -0.01092 0.00000 0.03602 2.90561 R53 3.09162 -0.00507 0.00549 0.00000 -0.02361 3.06801 R54 2.69242 0.00146 -0.00128 0.00000 0.00318 2.69560 R55 2.07168 -0.00035 0.00064 0.00000 -0.00122 2.07046 R56 2.07377 -0.00017 0.00038 0.00000 -0.00043 2.07334 R57 2.06456 0.00014 0.00087 0.00000 -0.00270 2.06185 R58 2.69744 0.00075 -0.00002 0.00000 0.00875 2.70618 R59 2.06720 0.00026 0.00024 0.00000 0.00040 2.06760 R60 2.06917 0.00037 -0.00002 0.00000 0.00169 2.07086 R61 2.07620 0.00004 0.00022 0.00000 -0.00243 2.07376 A1 2.20025 -0.00035 -0.00486 0.00000 -0.01615 2.18410 A2 1.92208 -0.00087 0.00035 0.00000 0.01576 1.93784 A3 1.93766 -0.00074 -0.00442 0.00000 0.02030 1.95796 A4 1.82797 0.00457 0.00556 0.00000 -0.01094 1.81703 A5 1.80058 -0.00452 -0.00536 0.00000 0.01431 1.81489 A6 1.71015 0.00279 0.01327 0.00000 -0.02864 1.68151 A7 2.13641 0.02423 -0.00475 0.00000 -0.01844 2.11797 A8 1.93630 0.00494 -0.00334 0.00000 -0.03331 1.90299 A9 1.87651 0.01445 0.03063 0.00000 -0.07598 1.80053 A10 1.91706 -0.02739 -0.00107 0.00000 0.06769 1.98475 A11 1.91337 -0.00254 -0.01427 0.00000 0.03552 1.94889 A12 1.90641 0.00900 0.00174 0.00000 -0.01176 1.89464 A13 1.91400 0.00147 -0.01402 0.00000 0.01768 1.93168 A14 1.86747 0.01624 -0.00775 0.00000 0.01469 1.88216 A15 1.92267 0.00537 0.00313 0.00000 0.01862 1.94129 A16 2.04597 -0.00532 0.01041 0.00000 -0.00904 2.03693 A17 1.89843 -0.01563 -0.00621 0.00000 -0.00572 1.89271 A18 1.91704 -0.01255 -0.00664 0.00000 -0.03219 1.88485 A19 1.80871 0.00983 0.00604 0.00000 0.01240 1.82111 A20 1.91989 0.00033 0.00951 0.00000 -0.01995 1.89994 A21 1.94317 0.02768 -0.00246 0.00000 0.00343 1.94660 A22 1.92235 -0.04966 -0.01061 0.00000 -0.02463 1.89772 A23 1.86222 -0.01367 0.00224 0.00000 0.01176 1.87398 A24 1.85838 -0.03640 -0.00222 0.00000 -0.02526 1.83313 A25 2.03666 -0.03730 0.00128 0.00000 -0.04657 1.99010 A26 1.83729 0.11061 0.01132 0.00000 0.08373 1.92102 A27 2.10356 0.04361 0.00662 0.00000 0.00830 2.11186 A28 2.31074 -0.03498 -0.00690 0.00000 -0.00401 2.30672 A29 1.86882 -0.00842 0.00000 0.00000 -0.00423 1.86459 A30 2.15189 0.00185 -0.00140 0.00000 -0.00392 2.14797 A31 1.96301 -0.00107 -0.00173 0.00000 0.01343 1.97644 A32 2.16260 -0.00333 0.00321 0.00000 -0.00993 2.15267 A33 1.84792 -0.00185 -0.00006 0.00000 -0.00479 1.84312 A34 2.00104 0.02503 0.00459 0.00000 -0.01597 1.98507 A35 2.40806 -0.02522 -0.00474 0.00000 0.01950 2.42756 A36 2.31557 -0.00476 0.00003 0.00000 -0.01084 2.30473 A37 1.88799 0.00452 -0.00065 0.00000 0.01027 1.89826 A38 2.07607 -0.00053 0.00135 0.00000 -0.00001 2.07606 A39 2.26700 -0.00007 0.00010 0.00000 -0.00825 2.25875 A40 1.93194 0.00180 0.00143 0.00000 -0.00634 1.92561 A41 2.08363 -0.00177 -0.00132 0.00000 0.01381 2.09744 A42 1.98582 0.00037 0.00007 0.00000 -0.00201 1.98381 A43 2.19431 -0.00107 -0.00176 0.00000 0.00559 2.19990 A44 2.10248 0.00064 0.00153 0.00000 -0.00360 2.09888 A45 2.04888 0.00008 0.00014 0.00000 0.00090 2.04978 A46 2.14726 -0.00033 0.00009 0.00000 0.00106 2.14832 A47 2.08696 0.00026 -0.00022 0.00000 -0.00197 2.08500 A48 2.04010 -0.00012 0.00051 0.00000 0.00337 2.04347 A49 2.14057 -0.00019 0.00084 0.00000 0.00152 2.14210 A50 2.06379 0.00009 0.00237 0.00000 -0.00692 2.05687 A51 1.98317 0.00176 0.00112 0.00000 -0.00485 1.97832 A52 1.85620 0.00751 0.00249 0.00000 -0.01498 1.84122 A53 2.19935 -0.00574 -0.00048 0.00000 0.00989 2.20924 A54 2.22750 -0.00173 -0.00196 0.00000 0.00496 2.23246 A55 1.91159 0.00297 0.01225 0.00000 -0.02367 1.88792 A56 1.73712 0.00448 0.00717 0.00000 0.05075 1.78787 A57 2.05087 -0.00954 -0.01170 0.00000 -0.03949 2.01138 A58 1.87783 -0.01311 0.00474 0.00000 0.01495 1.89278 A59 1.86970 0.01692 -0.01248 0.00000 0.07396 1.94365 A60 2.00868 -0.00367 0.00297 0.00000 -0.07734 1.93134 A61 1.75175 0.01789 0.01999 0.00000 -0.03055 1.72120 A62 1.93502 0.00954 0.00395 0.00000 0.01869 1.95371 A63 1.98937 -0.02062 -0.01176 0.00000 -0.01442 1.97495 A64 1.95952 -0.00850 0.00254 0.00000 0.01454 1.97406 A65 1.94678 -0.00195 -0.01447 0.00000 0.00958 1.95636 A66 1.88137 0.00358 0.00011 0.00000 0.00125 1.88261 A67 1.92977 0.09128 -0.02917 0.00000 0.21316 2.14293 A68 1.59568 0.02903 -0.01173 0.00000 0.03626 1.63193 A69 1.55881 -0.01030 0.00377 0.00000 -0.00578 1.55303 A70 1.55386 -0.03317 0.00939 0.00000 -0.09892 1.45495 A71 1.57619 0.01427 0.00051 0.00000 0.06856 1.64474 A72 2.10789 0.00439 -0.02707 0.00000 0.05413 2.16201 A73 1.95524 -0.00074 0.01230 0.00000 -0.03991 1.91533 A74 1.85264 -0.00381 -0.00696 0.00000 0.01387 1.86650 A75 1.81678 -0.00364 0.00965 0.00000 -0.01703 1.79976 A76 1.83121 0.00096 0.00794 0.00000 -0.00916 1.82205 A77 1.88830 0.00325 0.00625 0.00000 -0.00584 1.88246 A78 1.98605 0.00084 -0.00461 0.00000 0.01978 2.00583 A79 1.88481 -0.00026 -0.00153 0.00000 -0.00685 1.87796 A80 1.93488 -0.00008 0.00668 0.00000 -0.02043 1.91445 A81 1.87038 -0.00012 0.00360 0.00000 -0.00469 1.86569 A82 1.88004 0.00145 -0.00047 0.00000 0.00284 1.88288 A83 1.90558 -0.00197 -0.00384 0.00000 0.00998 1.91556 A84 1.98729 0.00064 0.00804 0.00000 -0.01011 1.97718 A85 1.76820 -0.00352 0.00465 0.00000 -0.04666 1.72155 A86 2.03825 -0.00009 -0.00407 0.00000 0.00628 2.04453 A87 1.87608 0.00197 0.00061 0.00000 0.01469 1.89077 A88 1.88192 -0.00072 -0.00086 0.00000 -0.00103 1.88089 A89 1.90195 0.00196 -0.00890 0.00000 0.03857 1.94052 A90 1.88425 0.01067 -0.00221 0.00000 0.00514 1.88939 A91 1.86440 -0.00952 -0.01856 0.00000 0.05529 1.91969 A92 1.68843 -0.00193 -0.00536 0.00000 0.01169 1.70011 A93 2.11697 0.01355 0.01454 0.00000 -0.02356 2.09341 A94 1.95206 0.00224 -0.00304 0.00000 0.01212 1.96418 A95 1.90604 -0.01802 0.00804 0.00000 -0.04948 1.85656 A96 2.09557 -0.00012 -0.00394 0.00000 0.02267 2.11824 A97 1.88778 -0.00031 0.00253 0.00000 -0.00669 1.88110 A98 1.91111 -0.00039 0.00032 0.00000 -0.00085 1.91026 A99 1.94375 0.00006 0.00147 0.00000 -0.00578 1.93797 A100 1.89793 0.00036 -0.00115 0.00000 0.00293 1.90086 A101 1.92174 0.00006 -0.00202 0.00000 0.00648 1.92822 A102 1.90101 0.00022 -0.00121 0.00000 0.00396 1.90497 A103 2.02676 0.00204 0.00021 0.00000 0.01148 2.03825 A104 1.93488 0.00000 -0.00574 0.00000 0.02699 1.96187 A105 1.87442 0.00012 0.00096 0.00000 -0.00364 1.87078 A106 1.93303 0.00050 0.00620 0.00000 -0.02717 1.90586 A107 1.91471 -0.00028 0.00118 0.00000 -0.01632 1.89839 A108 1.90090 0.00016 -0.00130 0.00000 0.01218 1.91308 A109 1.90563 -0.00052 -0.00124 0.00000 0.00747 1.91310 A110 3.13500 0.00397 0.00428 0.00000 0.06278 3.19778 A111 3.13005 -0.01890 0.00990 0.00000 -0.03036 3.09969 A112 2.91305 -0.00497 0.00309 0.00000 -0.04234 2.87071 A113 3.13428 -0.00131 -0.00775 0.00000 -0.00396 3.13032 D1 -0.02545 0.00415 0.01985 0.00000 0.06796 0.04251 D2 2.38542 0.00683 0.01834 0.00000 0.04980 2.43522 D3 -2.04868 0.00394 0.01826 0.00000 0.05393 -1.99476 D4 -0.64776 -0.00177 -0.02125 0.00000 -0.01332 -0.66109 D5 -3.04803 0.00299 -0.00743 0.00000 -0.02008 -3.06811 D6 1.36325 -0.00163 -0.01586 0.00000 -0.00322 1.36003 D7 0.71897 0.00384 -0.04307 0.00000 -0.03259 0.68638 D8 -1.37305 -0.00494 -0.04288 0.00000 -0.01397 -1.38702 D9 2.82840 0.00020 -0.04375 0.00000 -0.02527 2.80313 D10 3.08426 0.00368 0.02849 0.00000 0.01790 3.10217 D11 -1.13803 -0.00269 0.01832 0.00000 0.03025 -1.10778 D12 0.92346 0.01080 0.03644 0.00000 0.05497 0.97843 D13 -1.07156 -0.00183 0.02479 0.00000 0.01194 -1.05962 D14 0.98933 -0.00819 0.01462 0.00000 0.02429 1.01362 D15 3.05082 0.00530 0.03274 0.00000 0.04901 3.09983 D16 1.02564 0.00152 0.00031 0.00000 0.05940 1.08504 D17 -3.19665 -0.00485 -0.00986 0.00000 0.07174 -3.12491 D18 -1.13516 0.00864 0.00826 0.00000 0.09646 -1.03870 D19 2.48797 -0.02557 -0.00629 0.00000 -0.03686 2.45111 D20 -1.75349 -0.01206 -0.01747 0.00000 -0.01169 -1.76518 D21 0.28547 -0.02842 -0.02483 0.00000 -0.04488 0.24059 D22 -0.80136 0.00392 0.04641 0.00000 0.02813 -0.77322 D23 -2.76703 0.01548 0.03337 0.00000 -0.00322 -2.77025 D24 1.33621 0.02217 0.03098 0.00000 0.07840 1.41461 D25 -2.93682 -0.00353 0.05475 0.00000 0.04126 -2.89555 D26 1.38070 0.00802 0.04171 0.00000 0.00991 1.39061 D27 -0.79924 0.01472 0.03932 0.00000 0.09153 -0.70772 D28 1.32052 0.01498 0.06177 0.00000 0.05582 1.37633 D29 -0.64516 0.02654 0.04873 0.00000 0.02446 -0.62069 D30 -2.82510 0.03323 0.04634 0.00000 0.10608 -2.71902 D31 2.44905 -0.02712 -0.00697 0.00000 -0.02049 2.42856 D32 -1.77675 -0.08665 -0.01774 0.00000 -0.06461 -1.84137 D33 0.20870 0.01143 -0.00855 0.00000 0.02788 0.23657 D34 0.70572 -0.02890 0.00205 0.00000 -0.03759 0.66813 D35 -2.44954 -0.00607 -0.01230 0.00000 -0.01784 -2.46738 D36 2.81475 -0.04550 -0.00798 0.00000 -0.06106 2.75369 D37 -0.34051 -0.02267 -0.02232 0.00000 -0.04131 -0.38183 D38 -1.29561 -0.04822 -0.00140 0.00000 -0.08448 -1.38008 D39 1.83232 -0.02539 -0.01574 0.00000 -0.06473 1.76759 D40 -0.61468 0.00189 0.03571 0.00000 0.01121 -0.60347 D41 -2.68852 -0.00192 0.01974 0.00000 0.00339 -2.68513 D42 1.46814 0.00107 0.02509 0.00000 -0.00185 1.46630 D43 -2.79926 0.00324 0.03621 0.00000 0.03004 -2.76922 D44 1.41008 -0.00057 0.02023 0.00000 0.02222 1.43230 D45 -0.71643 0.00241 0.02559 0.00000 0.01698 -0.69945 D46 1.42799 -0.00837 0.03007 0.00000 0.03145 1.45944 D47 -0.64586 -0.01218 0.01409 0.00000 0.02363 -0.62223 D48 -2.77237 -0.00920 0.01945 0.00000 0.01839 -2.75398 D49 -0.15664 0.00525 0.00714 0.00000 -0.00063 -0.15727 D50 3.09547 0.03022 0.00619 0.00000 0.00394 3.09941 D51 2.99551 -0.01208 0.01842 0.00000 -0.01590 2.97962 D52 -0.03556 0.01289 0.01748 0.00000 -0.01133 -0.04689 D53 -3.11391 -0.02373 -0.00527 0.00000 -0.00470 -3.11861 D54 0.01150 -0.02095 0.00471 0.00000 -0.01146 0.00004 D55 0.01537 -0.00281 -0.01804 0.00000 0.01306 0.02843 D56 -3.14241 -0.00002 -0.00806 0.00000 0.00631 -3.13610 D57 0.03994 -0.01713 -0.00913 0.00000 0.00388 0.04383 D58 2.98247 -0.02874 -0.01064 0.00000 0.00236 2.98483 D59 -2.99034 0.00764 -0.00974 0.00000 0.00801 -2.98233 D60 -0.04782 -0.00398 -0.01125 0.00000 0.00649 -0.04133 D61 3.01855 0.00453 0.00839 0.00000 -0.00214 3.01641 D62 -0.02866 0.01462 -0.00266 0.00000 0.00495 -0.02371 D63 0.14874 0.00958 0.00841 0.00000 0.00831 0.15706 D64 -2.89846 0.01967 -0.00264 0.00000 0.01540 -2.88306 D65 0.80627 -0.00102 0.00866 0.00000 0.00899 0.81526 D66 -2.33983 0.00205 -0.00113 0.00000 0.01393 -2.32591 D67 -2.62340 -0.00995 0.00800 0.00000 -0.00033 -2.62373 D68 0.51368 -0.00688 -0.00178 0.00000 0.00460 0.51829 D69 -2.06123 0.00664 0.00393 0.00000 0.03162 -2.02961 D70 -0.11035 0.00603 0.01026 0.00000 0.01218 -0.09817 D71 1.93621 0.00385 0.00040 0.00000 0.00289 1.93910 D72 0.63618 0.00017 0.00757 0.00000 0.01321 0.64939 D73 2.58707 -0.00043 0.01389 0.00000 -0.00623 2.58083 D74 -1.64956 -0.00261 0.00403 0.00000 -0.01552 -1.66508 D75 -0.05224 0.00806 -0.00078 0.00000 -0.00656 -0.05881 D76 -3.15528 0.00956 -0.00938 0.00000 0.01249 3.14039 D77 2.98684 -0.00271 0.01115 0.00000 -0.01389 2.97295 D78 -0.11620 -0.00122 0.00256 0.00000 0.00517 -0.11103 D79 0.00802 -0.00726 0.01298 0.00000 -0.01144 -0.00342 D80 -3.11704 -0.01006 0.00279 0.00000 -0.00462 -3.12166 D81 -3.05430 0.00153 0.00374 0.00000 -0.00464 -3.05894 D82 0.10383 -0.00127 -0.00645 0.00000 0.00217 0.10600 D83 -3.10484 0.00033 -0.00403 0.00000 -0.00747 -3.11232 D84 0.07321 0.00201 0.00038 0.00000 -0.00688 0.06633 D85 0.07070 0.00161 -0.01162 0.00000 0.01005 0.08075 D86 -3.03443 0.00329 -0.00720 0.00000 0.01065 -3.02378 D87 -3.12410 -0.00119 -0.00098 0.00000 0.00295 -3.12115 D88 0.00361 -0.00058 -0.00075 0.00000 0.00220 0.00581 D89 0.05620 0.00060 0.00375 0.00000 0.00353 0.05973 D90 -3.09927 0.00121 0.00397 0.00000 0.00279 -3.09649 D91 -3.05378 0.00064 0.00556 0.00000 -0.00048 -3.05426 D92 -0.21309 -0.00019 0.02085 0.00000 -0.00926 -0.22234 D93 0.10120 0.00005 0.00534 0.00000 0.00021 0.10141 D94 2.94189 -0.00077 0.02063 0.00000 -0.00856 2.93332 D95 -0.03358 -0.00172 -0.00215 0.00000 0.00474 -0.02884 D96 3.09384 -0.00110 -0.00192 0.00000 0.00401 3.09785 D97 -3.14274 -0.00082 -0.00620 0.00000 0.00152 -3.14122 D98 -0.02076 0.00263 0.00588 0.00000 -0.00689 -0.02764 D99 0.74898 -0.01542 -0.04914 0.00000 -0.02329 0.72568 D100 2.80484 0.00207 -0.03166 0.00000 -0.01282 2.79202 D101 -1.36453 -0.00071 -0.03997 0.00000 0.00647 -1.35806 D102 -1.24292 -0.01630 -0.06748 0.00000 -0.02487 -1.26779 D103 0.81294 0.00119 -0.05000 0.00000 -0.01439 0.79855 D104 2.92675 -0.00159 -0.05831 0.00000 0.00489 2.93165 D105 2.95790 -0.02609 -0.05687 0.00000 -0.07920 2.87870 D106 -1.26942 -0.00860 -0.03939 0.00000 -0.06872 -1.33814 D107 0.84439 -0.01139 -0.04770 0.00000 -0.04943 0.79496 D108 -1.81382 -0.02349 0.00384 0.00000 -0.03261 -1.84643 D109 0.34505 -0.01231 0.00190 0.00000 -0.03278 0.31228 D110 2.43192 -0.01913 0.00083 0.00000 -0.01295 2.41898 D111 1.55846 -0.01259 -0.02533 0.00000 0.00661 1.56507 D112 -0.74445 -0.03040 -0.02919 0.00000 -0.00805 -0.75250 D113 -2.70702 -0.00790 -0.03144 0.00000 0.02637 -2.68065 D114 0.10365 0.00363 -0.00971 0.00000 0.03263 0.13628 D115 2.25281 0.00144 -0.00774 0.00000 0.01444 2.26725 D116 -1.97283 0.00264 0.00221 0.00000 -0.00567 -1.97850 D117 3.01670 -0.00150 -0.00661 0.00000 -0.01079 3.00591 D118 -1.11733 -0.00368 -0.00464 0.00000 -0.02898 -1.14631 D119 0.94022 -0.00249 0.00531 0.00000 -0.04909 0.89113 D120 -2.74925 -0.00034 -0.00306 0.00000 0.01126 -2.73800 D121 -0.67733 -0.00018 -0.00509 0.00000 0.01261 -0.66472 D122 1.41368 0.00263 -0.00863 0.00000 0.01710 1.43078 D123 -0.60040 0.00103 -0.00587 0.00000 -0.00262 -0.60303 D124 1.47152 0.00119 -0.00789 0.00000 -0.00127 1.47025 D125 -2.72065 0.00401 -0.01144 0.00000 0.00322 -2.71744 D126 1.45374 -0.00333 0.00717 0.00000 -0.03120 1.42254 D127 -2.75752 -0.00317 0.00514 0.00000 -0.02984 -2.78737 D128 -0.66651 -0.00036 0.00160 0.00000 -0.02536 -0.69187 D129 -2.85488 -0.00193 0.00195 0.00000 -0.01862 -2.87350 D130 -0.78080 -0.00175 0.00261 0.00000 -0.01709 -0.79790 D131 1.30604 -0.00437 0.00089 0.00000 -0.02094 1.28510 D132 0.51526 0.00304 -0.00114 0.00000 0.02371 0.53897 D133 2.58934 0.00322 -0.00048 0.00000 0.02524 2.61458 D134 -1.60701 0.00060 -0.00220 0.00000 0.02140 -1.58561 D135 -2.95238 -0.00316 -0.00232 0.00000 -0.00158 -2.95396 D136 -0.94411 -0.00263 0.00475 0.00000 -0.01471 -0.95882 D137 1.11867 -0.00266 -0.00500 0.00000 0.00381 1.12248 D138 0.19653 -0.00185 0.00544 0.00000 0.00237 0.19890 D139 2.20479 -0.00132 0.01250 0.00000 -0.01075 2.19404 D140 -2.01561 -0.00135 0.00275 0.00000 0.00776 -2.00784 D141 -1.84423 -0.00908 -0.01217 0.00000 0.02055 -1.82368 D142 0.11840 0.00255 -0.01803 0.00000 0.03582 0.15423 D143 2.51083 0.00671 0.00834 0.00000 -0.03093 2.47990 D144 2.32884 -0.00024 -0.00249 0.00000 -0.00585 2.32299 D145 -1.88869 -0.00021 -0.00221 0.00000 -0.00666 -1.89535 D146 0.21486 -0.00016 -0.00256 0.00000 -0.00597 0.20889 D147 0.85580 0.00034 -0.00234 0.00000 0.00619 0.86199 D148 2.94733 0.00007 -0.00363 0.00000 -0.00033 2.94699 D149 -1.25642 -0.00020 -0.00097 0.00000 -0.00862 -1.26504 Item Value Threshold Converged? Maximum Force 0.086302 0.000450 NO RMS Force 0.013175 0.000300 NO Maximum Displacement 0.358681 0.001800 NO RMS Displacement 0.081278 0.001200 NO Predicted change in Energy=-2.940815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:02:02 2025, MaxMem= 4026531840 cpu: 1.8 elap: 0.2 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.204611 14.428839 -1.095278 2 8 0 21.120643 14.216410 -2.243692 3 8 0 20.367468 13.796234 0.293025 4 8 0 20.005485 16.062971 -0.778883 5 6 0 20.632139 17.066924 -1.599650 6 1 0 20.583362 16.753122 -2.647037 7 1 0 21.657127 17.083269 -1.232214 8 6 0 19.990248 18.453952 -1.475430 9 1 0 20.567167 19.151833 -2.108523 10 8 0 18.595783 18.440362 -1.948144 11 6 0 17.814676 19.247523 -1.090224 12 1 0 17.093837 19.847466 -1.650441 13 7 0 16.968157 18.340698 -0.199976 14 6 0 17.467481 17.184962 0.291464 15 1 0 18.408276 16.775040 -0.019402 16 7 0 16.634432 16.555349 1.071977 17 6 0 15.471884 17.311462 1.064160 18 6 0 14.180290 17.076893 1.608163 19 8 0 13.746755 16.083031 2.195832 20 7 0 13.320643 18.172355 1.328399 21 1 0 12.390615 18.069514 1.718053 22 6 0 13.637741 19.279537 0.570069 23 7 0 12.681546 20.243555 0.434122 24 1 0 12.890258 21.014420 -0.184762 25 1 0 11.717632 20.097484 0.697239 26 7 0 14.804845 19.445110 -0.000111 27 6 0 15.674480 18.442669 0.258262 28 6 0 19.908398 19.045415 -0.079544 29 1 0 19.574986 18.277315 0.589990 30 6 0 18.789803 20.080295 -0.225036 31 1 0 18.343353 20.368122 0.732730 32 1 0 19.134330 20.990829 -0.721436 33 8 0 21.108997 19.663089 0.392598 34 78 0 17.252262 14.676489 1.590468 35 7 0 19.179079 15.301545 2.060544 36 7 0 15.329688 13.959750 1.136940 37 7 0 18.121382 12.789768 1.598935 38 1 0 17.512584 12.063711 1.221338 39 1 0 18.902210 12.970236 0.897752 40 1 0 18.493683 12.453128 2.486403 41 1 0 15.121140 13.026526 1.499151 42 1 0 14.648368 14.605084 1.562042 43 1 0 15.200150 13.939168 0.123864 44 1 0 19.475686 16.309992 2.097237 45 1 0 19.440156 14.949937 2.981119 46 1 0 19.843983 14.851300 1.331771 47 15 0 22.132912 18.933943 1.587577 48 8 0 23.135241 18.088120 0.888316 49 8 0 21.278675 18.336042 2.717601 50 8 0 22.776281 20.303546 2.175869 51 6 0 24.108578 20.696983 1.851914 52 1 0 24.085908 21.755934 1.571665 53 1 0 24.749862 20.576221 2.733923 54 1 0 24.507155 20.094220 1.034431 55 8 0 18.620435 14.124312 -1.491911 56 6 0 18.193983 14.524963 -2.798963 57 1 0 18.875537 14.182325 -3.583310 58 1 0 17.207812 14.078335 -2.968912 59 1 0 18.113697 15.618886 -2.832808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1114912 0.0774528 0.0592484 Leave Link 202 at Mon Dec 8 20:02:02 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4832.3663341386 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:02:02 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15831 LenP2D= 52791. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.21D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 567 567 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:02:02 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:02:02 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.278962 0.271463 -0.774250 Rot= 0.999955 -0.005650 0.006194 0.004435 Ang= -1.09 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.027112 -0.061473 -0.063187 Rot= 0.999999 -0.000069 0.000771 -0.000667 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.12D-01 Max alpha theta= 7.954 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:02:03 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.42810960274 DIIS: error= 4.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.42810960274 IErMin= 1 ErrMin= 4.65D-03 ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-02 BMatP= 3.41D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 69.696 Goal= None Shift= 0.000 GapD= 69.696 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.19D-04 MaxDP=3.74D-02 OVMax= 6.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.19D-04 CP: 9.99D-01 E= -2465.47192908176 Delta-E= -0.043819479015 Rises=F Damp=F DIIS: error= 4.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.47192908176 IErMin= 1 ErrMin= 4.65D-03 ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-03 BMatP= 3.41D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: 0.201D+00 0.799D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.192D+00 0.808D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=3.74D-02 DE=-4.38D-02 OVMax= 4.14D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.15D-04 CP: 9.98D-01 9.03D-01 E= -2465.46707320769 Delta-E= 0.004855874069 Rises=F Damp=F DIIS: error= 7.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.47192908176 IErMin= 1 ErrMin= 4.65D-03 ErrMax= 7.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 7.17D-03 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: -0.304D-01 0.594D+00 0.436D+00 Coeff-En: 0.000D+00 0.616D+00 0.384D+00 Coeff: -0.323D-02 0.614D+00 0.389D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.08D-02 DE= 4.86D-03 OVMax= 2.65D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.04D-05 CP: 9.99D-01 9.96D-01 5.16D-01 E= -2465.47769343176 Delta-E= -0.010620224075 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.47769343176 IErMin= 4 ErrMin= 7.63D-04 ErrMax= 7.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 7.17D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: -0.207D-01 0.301D+00 0.177D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.299D+00 0.176D+00 0.546D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=3.12D-03 DE=-1.06D-02 OVMax= 2.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 9.99D-01 1.01D+00 4.74D-01 7.02D-01 E= -2465.47785072683 Delta-E= -0.000157295070 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47785072683 IErMin= 5 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.501D-02 0.565D-01 0.177D-01 0.284D+00 0.646D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.500D-02 0.564D-01 0.177D-01 0.284D+00 0.647D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=7.75D-04 DE=-1.57D-04 OVMax= 8.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.62D-06 CP: 9.99D-01 1.01D+00 4.75D-01 7.88D-01 7.37D-01 E= -2465.47786352116 Delta-E= -0.000012794330 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.47786352116 IErMin= 6 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-03 0.591D-02-0.381D-02 0.992D-01 0.319D+00 0.581D+00 Coeff: -0.994D-03 0.591D-02-0.381D-02 0.992D-01 0.319D+00 0.581D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.00D-04 DE=-1.28D-05 OVMax= 2.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 9.99D-01 1.01D+00 4.75D-01 7.97D-01 7.99D-01 CP: 7.57D-01 E= -2465.47786447087 Delta-E= -0.000000949702 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.47786447087 IErMin= 7 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-04-0.484D-02-0.483D-02 0.185D-01 0.102D+00 0.360D+00 Coeff-Com: 0.529D+00 Coeff: 0.993D-04-0.484D-02-0.483D-02 0.185D-01 0.102D+00 0.360D+00 Coeff: 0.529D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=8.88D-05 DE=-9.50D-07 OVMax= 1.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 9.99D-01 1.01D+00 4.76D-01 8.04D-01 8.10D-01 CP: 8.18D-01 7.26D-01 E= -2465.47786471514 Delta-E= -0.000000244279 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.47786471514 IErMin= 8 ErrMin= 4.33D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.299D-02-0.207D-02 0.755D-03 0.241D-01 0.132D+00 Coeff-Com: 0.263D+00 0.585D+00 Coeff: 0.131D-03-0.299D-02-0.207D-02 0.755D-03 0.241D-01 0.132D+00 Coeff: 0.263D+00 0.585D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=4.32D-05 DE=-2.44D-07 OVMax= 4.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 9.99D-01 1.01D+00 4.76D-01 8.05D-01 8.13D-01 CP: 8.46D-01 7.71D-01 8.69D-01 E= -2465.47786473160 Delta-E= -0.000000016459 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.47786473160 IErMin= 9 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-04-0.663D-03-0.174D-03-0.300D-02-0.603D-02 0.284D-02 Coeff-Com: 0.404D-01 0.307D+00 0.659D+00 Coeff: 0.500D-04-0.663D-03-0.174D-03-0.300D-02-0.603D-02 0.284D-02 Coeff: 0.404D-01 0.307D+00 0.659D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.82D-05 DE=-1.65D-08 OVMax= 3.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 9.99D-01 1.01D+00 4.76D-01 8.05D-01 8.16D-01 CP: 8.55D-01 8.01D-01 9.85D-01 9.01D-01 E= -2465.47786473514 Delta-E= -0.000000003533 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.47786473514 IErMin=10 ErrMin= 6.77D-07 ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-05 0.147D-03 0.262D-03-0.190D-02-0.799D-02-0.222D-01 Coeff-Com: -0.236D-01 0.771D-01 0.390D+00 0.588D+00 Coeff: 0.715D-05 0.147D-03 0.262D-03-0.190D-02-0.799D-02-0.222D-01 Coeff: -0.236D-01 0.771D-01 0.390D+00 0.588D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.95D-08 MaxDP=1.21D-05 DE=-3.53D-09 OVMax= 1.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 9.99D-01 1.01D+00 4.76D-01 8.06D-01 8.16D-01 CP: 8.59D-01 8.15D-01 1.03D+00 9.96D-01 7.13D-01 E= -2465.47786473584 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.47786473584 IErMin=11 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 6.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-05 0.181D-03 0.173D-03-0.688D-03-0.388D-02-0.134D-01 Coeff-Com: -0.192D-01 0.296D-02 0.138D+00 0.340D+00 0.556D+00 Coeff: -0.263D-05 0.181D-03 0.173D-03-0.688D-03-0.388D-02-0.134D-01 Coeff: -0.192D-01 0.296D-02 0.138D+00 0.340D+00 0.556D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=3.61D-06 DE=-7.04D-10 OVMax= 4.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 9.99D-01 1.01D+00 4.76D-01 8.06D-01 8.17D-01 CP: 8.60D-01 8.17D-01 1.04D+00 1.02D+00 7.89D-01 CP: 6.92D-01 E= -2465.47786473567 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.47786473584 IErMin=12 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 9.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-05 0.880D-04 0.653D-04-0.144D-03-0.121D-02-0.486D-02 Coeff-Com: -0.798D-02-0.863D-02 0.290D-01 0.119D+00 0.327D+00 0.547D+00 Coeff: -0.246D-05 0.880D-04 0.653D-04-0.144D-03-0.121D-02-0.486D-02 Coeff: -0.798D-02-0.863D-02 0.290D-01 0.119D+00 0.327D+00 0.547D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=1.18D-06 DE= 1.66D-10 OVMax= 1.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 9.99D-01 1.01D+00 4.76D-01 8.06D-01 8.17D-01 CP: 8.60D-01 8.17D-01 1.05D+00 1.03D+00 8.08D-01 CP: 7.73D-01 6.73D-01 E= -2465.47786473595 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.47786473595 IErMin=13 ErrMin= 3.43D-08 ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.251D-04 0.124D-04 0.205D-04-0.127D-03-0.859D-03 Coeff-Com: -0.184D-02-0.573D-02-0.373D-02 0.190D-01 0.111D+00 0.331D+00 Coeff-Com: 0.551D+00 Coeff: -0.108D-05 0.251D-04 0.124D-04 0.205D-04-0.127D-03-0.859D-03 Coeff: -0.184D-02-0.573D-02-0.373D-02 0.190D-01 0.111D+00 0.331D+00 Coeff: 0.551D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=3.84D-07 DE=-2.80D-10 OVMax= 4.36D-07 SCF Done: E(RB3LYP) = -2465.47786474 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0386 KE= 2.373739170996D+03 PE=-1.543355289024D+04 EE= 5.761969520364D+03 Leave Link 502 at Mon Dec 8 20:02:42 2025, MaxMem= 4026531840 cpu: 946.3 elap: 39.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:02:42 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= 19306 NPrTT= 120500 LenC2= 15831 LenP2D= 52791. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:02:43 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:02:43 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:02:53 2025, MaxMem= 4026531840 cpu: 236.8 elap: 9.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-1.08781185D+01-1.40879578D+00-3.00613841D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001336293 0.013623631 -0.006283074 2 8 -0.000384418 -0.002508357 0.002211385 3 8 -0.005518233 -0.005696900 -0.008871986 4 8 -0.008418972 0.001520517 0.002926521 5 6 0.002663126 -0.004816832 -0.001656407 6 1 0.004333406 -0.000322834 0.000481505 7 1 0.006514361 0.012225503 -0.006981227 8 6 0.008845878 -0.006587645 -0.003510518 9 1 -0.002217752 -0.005253067 0.000464236 10 8 -0.002974362 0.005630495 0.009414100 11 6 -0.002954489 0.008026393 0.000129273 12 1 -0.000356982 -0.003215801 -0.002455088 13 7 0.004662261 0.004627227 -0.010148305 14 6 0.010629519 0.008232950 -0.010253699 15 1 0.008055727 -0.001591740 -0.002734202 16 7 -0.014045778 -0.006254571 0.008739036 17 6 -0.004956441 0.004720746 -0.000112929 18 6 0.000429093 0.004676460 -0.005055821 19 8 -0.003461187 -0.002473864 0.003689337 20 7 -0.001483160 -0.002922904 0.002434113 21 1 -0.000729798 0.000058097 0.000456107 22 6 -0.009017581 0.003783187 0.001300657 23 7 0.002137003 -0.003345532 0.001901412 24 1 0.000484763 -0.001106062 0.000126829 25 1 0.001824452 -0.000479880 -0.000560730 26 7 0.007830207 -0.002424950 -0.002082261 27 6 0.004196808 0.003409383 0.003845771 28 6 0.029341878 0.027920506 0.015191967 29 1 0.002350561 -0.007527598 0.015315032 30 6 -0.011855437 -0.014106560 0.003280325 31 1 0.001434914 -0.000410069 -0.000575861 32 1 0.000576334 -0.002456660 -0.005031018 33 8 -0.012135323 -0.008267440 -0.004768486 34 78 0.002260396 -0.001706250 0.000759727 35 7 0.016413386 0.020089494 -0.002472183 36 7 0.002405770 -0.005649349 0.000160420 37 7 -0.001353920 0.000908777 -0.009232399 38 1 0.001205117 -0.001114131 0.000635760 39 1 0.003081393 -0.006064920 0.010495060 40 1 0.003406276 0.000183704 -0.000725778 41 1 0.001701097 0.000992395 -0.001034409 42 1 -0.003718837 0.004461040 0.000369855 43 1 -0.001895682 0.000053270 0.000647787 44 1 -0.010024698 -0.011892927 0.000006038 45 1 0.001072986 -0.001363865 0.002293257 46 1 -0.008380848 0.000906492 0.012571220 47 15 -0.029730262 -0.023334418 0.028992188 48 8 0.010620086 -0.003505845 -0.014266746 49 8 -0.001166207 0.010314635 -0.028205220 50 8 0.003150490 0.009800899 -0.000791712 51 6 -0.004866112 -0.000607264 -0.000302365 52 1 0.001618200 0.000581580 -0.000750473 53 1 -0.000147281 -0.000189702 0.000121092 54 1 0.001195334 -0.000655383 -0.001064238 55 8 0.000038336 -0.011315552 -0.001472555 56 6 -0.002804252 0.002014480 0.001877163 57 1 0.002140687 -0.000397332 0.002401528 58 1 0.000141129 0.001008482 0.000667182 59 1 -0.000826669 -0.000204138 -0.002506194 ------------------------------------------------------------------- Cartesian Forces: Max 0.029730262 RMS 0.007680674 Leave Link 716 at Mon Dec 8 20:02:53 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 0.074074616 RMS 0.010216995 Search for a local minimum. Step number 77 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10217D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 75 77 74 ITU= 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71282. Iteration 1 RMS(Cart)= 0.19841684 RMS(Int)= 0.00672433 Iteration 2 RMS(Cart)= 0.01821201 RMS(Int)= 0.00015413 Iteration 3 RMS(Cart)= 0.00018119 RMS(Int)= 0.00014351 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014351 ITry= 1 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 5.69D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80489 -0.00159 0.00259 0.00000 0.00259 2.80748 R2 2.89942 -0.00627 -0.01176 0.00000 -0.01176 2.88766 R3 3.16784 0.00463 -0.00643 0.00000 -0.00643 3.16141 R4 3.13926 0.00265 0.01541 0.00000 0.01541 3.15466 R5 2.72165 0.00358 -0.01604 0.00000 -0.01604 2.70561 R6 2.06825 -0.00056 0.00046 0.00000 0.00046 2.06872 R7 2.05787 0.00396 0.01125 0.00000 0.01125 2.06912 R8 2.89770 -0.00470 -0.01929 0.00000 -0.01929 2.87841 R9 2.08785 -0.00474 -0.01017 0.00000 -0.01017 2.07768 R10 2.78257 -0.01448 -0.00764 0.00000 -0.00766 2.77491 R11 2.86904 0.01357 0.04999 0.00000 0.04991 2.91895 R12 2.67092 -0.01311 -0.03470 0.00000 -0.03463 2.63628 R13 2.06438 -0.00027 -0.00127 0.00000 -0.00127 2.06311 R14 2.88545 -0.00872 -0.01494 0.00000 -0.01494 2.87052 R15 2.92324 -0.01114 -0.04191 0.00000 -0.04185 2.88139 R16 2.55397 0.00321 0.00296 0.00000 0.00296 2.55693 R17 2.60068 -0.00103 -0.00419 0.00000 -0.00420 2.59648 R18 2.02630 0.00847 0.01881 0.00000 0.01881 2.04511 R19 2.46360 0.02536 0.03380 0.00000 0.03381 2.49741 R20 2.62072 0.00623 0.00893 0.00000 0.00894 2.62966 R21 3.86386 0.00533 0.00474 0.00000 0.00474 3.86860 R22 2.68526 0.00402 0.00324 0.00000 0.00324 2.68850 R23 2.65245 0.00037 -0.00381 0.00000 -0.00382 2.64864 R24 2.33063 0.00497 0.00899 0.00000 0.00899 2.33962 R25 2.68401 -0.00314 -0.00987 0.00000 -0.00987 2.67413 R26 1.91540 0.00084 0.00124 0.00000 0.00124 1.91664 R27 2.60581 -0.00040 0.00223 0.00000 0.00223 2.60804 R28 2.57871 -0.00675 -0.01265 0.00000 -0.01265 2.56607 R29 2.47450 0.00672 0.00874 0.00000 0.00875 2.48325 R30 1.90929 -0.00082 -0.00127 0.00000 -0.00127 1.90802 R31 1.90825 -0.00182 -0.00340 0.00000 -0.00340 1.90485 R32 2.55491 -0.00310 -0.00437 0.00000 -0.00436 2.55055 R33 2.02599 0.01423 0.03162 0.00000 0.03162 2.05761 R34 2.89282 0.01630 0.00767 0.00000 0.00764 2.90046 R35 2.70295 -0.04020 -0.06150 0.00000 -0.06150 2.64146 R36 2.06964 -0.00120 -0.00108 0.00000 -0.00108 2.06856 R37 2.06507 0.00042 0.00782 0.00000 0.00782 2.07289 R38 3.27748 -0.01942 -0.01060 0.00000 -0.01060 3.26688 R39 3.92967 0.00428 0.03770 0.00000 0.03770 3.96737 R40 3.97098 0.00139 -0.00272 0.00000 -0.00272 3.96826 R41 3.92552 0.00857 0.02185 0.00000 0.02186 3.94738 R42 1.98762 -0.01423 -0.03672 0.00000 -0.03672 1.95090 R43 1.92645 0.00282 0.00250 0.00000 0.00250 1.92895 R44 2.04922 -0.01396 -0.07442 0.00000 -0.07442 1.97481 R45 1.93233 -0.00162 -0.00417 0.00000 -0.00417 1.92816 R46 1.94684 0.00541 0.01290 0.00000 0.01290 1.95975 R47 1.93042 -0.00040 0.00061 0.00000 0.00061 1.93102 R48 1.92750 -0.00016 0.00041 0.00000 0.00041 1.92791 R49 2.01229 -0.00568 -0.02504 0.00000 -0.02504 1.98725 R50 1.92672 0.00055 0.00319 0.00000 0.00319 1.92991 R51 2.80867 0.01587 0.02143 0.00000 0.02143 2.83010 R52 2.90561 -0.02409 -0.04162 0.00000 -0.04162 2.86399 R53 3.06801 0.00690 0.02484 0.00000 0.02484 3.09285 R54 2.69560 -0.00184 -0.00413 0.00000 -0.00413 2.69147 R55 2.07046 0.00072 0.00181 0.00000 0.00181 2.07227 R56 2.07334 0.00003 0.00086 0.00000 0.00086 2.07420 R57 2.06185 0.00160 0.00320 0.00000 0.00320 2.06506 R58 2.70618 -0.00114 -0.00626 0.00000 -0.00626 2.69992 R59 2.06760 -0.00026 0.00006 0.00000 0.00006 2.06766 R60 2.07086 -0.00064 -0.00123 0.00000 -0.00123 2.06963 R61 2.07376 -0.00006 0.00206 0.00000 0.00206 2.07582 A1 2.18410 -0.00205 0.00442 0.00000 0.00454 2.18864 A2 1.93784 -0.00202 -0.01073 0.00000 -0.01079 1.92705 A3 1.95796 -0.00361 -0.02092 0.00000 -0.02087 1.93709 A4 1.81703 0.01049 0.01592 0.00000 0.01588 1.83291 A5 1.81489 -0.01290 -0.01803 0.00000 -0.01787 1.79702 A6 1.68151 0.01506 0.03978 0.00000 0.03977 1.72127 A7 2.11797 -0.02921 0.00622 0.00000 0.00622 2.12419 A8 1.90299 -0.00974 0.01887 0.00000 0.01900 1.92199 A9 1.80053 0.01723 0.09887 0.00000 0.09897 1.89949 A10 1.98475 0.00395 -0.04981 0.00000 -0.04999 1.93476 A11 1.94889 -0.00099 -0.04615 0.00000 -0.04564 1.90325 A12 1.89464 -0.00511 0.01093 0.00000 0.01093 1.90557 A13 1.93168 -0.00460 -0.03307 0.00000 -0.03332 1.89836 A14 1.88216 -0.01385 -0.02178 0.00000 -0.02168 1.86048 A15 1.94129 -0.02346 -0.00870 0.00000 -0.00855 1.93274 A16 2.03693 0.03955 0.02163 0.00000 0.02145 2.05838 A17 1.89271 0.01484 -0.00498 0.00000 -0.00500 1.88771 A18 1.88485 -0.00721 0.01325 0.00000 0.01330 1.89815 A19 1.82111 -0.00966 -0.00003 0.00000 0.00002 1.82113 A20 1.89994 0.01278 0.02810 0.00000 0.02832 1.92826 A21 1.94660 -0.01755 -0.00604 0.00000 -0.00612 1.94048 A22 1.89772 0.02891 0.00207 0.00000 0.00240 1.90011 A23 1.87398 -0.00017 -0.00511 0.00000 -0.00491 1.86906 A24 1.83313 0.00991 0.01476 0.00000 0.01462 1.84774 A25 1.99010 0.02151 0.03506 0.00000 0.03500 2.02510 A26 1.92102 -0.04248 -0.04317 0.00000 -0.04324 1.87777 A27 2.11186 0.00243 0.00375 0.00000 0.00379 2.11565 A28 2.30672 -0.00309 -0.00721 0.00000 -0.00717 2.29955 A29 1.86459 0.00070 0.00302 0.00000 0.00312 1.86771 A30 2.14797 0.00073 0.00075 0.00000 0.00072 2.14869 A31 1.97644 -0.00272 -0.01210 0.00000 -0.01204 1.96440 A32 2.15267 0.00330 0.01176 0.00000 0.01172 2.16439 A33 1.84312 -0.00555 0.00334 0.00000 0.00335 1.84647 A34 1.98507 -0.00950 0.01809 0.00000 0.01808 2.00315 A35 2.42756 0.01611 -0.02082 0.00000 -0.02085 2.40671 A36 2.30473 -0.00157 0.00777 0.00000 0.00778 2.31251 A37 1.89826 0.00134 -0.00827 0.00000 -0.00819 1.89006 A38 2.07606 0.00099 0.00198 0.00000 0.00197 2.07803 A39 2.25875 0.00161 0.00603 0.00000 0.00607 2.26482 A40 1.92561 0.00196 0.00661 0.00000 0.00663 1.93223 A41 2.09744 -0.00344 -0.01177 0.00000 -0.01172 2.08572 A42 1.98381 0.00118 0.00154 0.00000 0.00154 1.98536 A43 2.19990 -0.00227 -0.00655 0.00000 -0.00656 2.19334 A44 2.09888 0.00114 0.00480 0.00000 0.00481 2.10369 A45 2.04978 -0.00095 -0.00044 0.00000 -0.00044 2.04934 A46 2.14832 0.00043 -0.00062 0.00000 -0.00062 2.14769 A47 2.08500 0.00051 0.00107 0.00000 0.00107 2.08607 A48 2.04347 -0.00074 -0.00165 0.00000 -0.00161 2.04186 A49 2.14210 -0.00043 0.00014 0.00000 0.00019 2.14228 A50 2.05687 0.00093 0.00839 0.00000 0.00843 2.06530 A51 1.97832 0.00168 0.00509 0.00000 0.00510 1.98342 A52 1.84122 0.00584 0.01432 0.00000 0.01437 1.85559 A53 2.20924 -0.00312 -0.00775 0.00000 -0.00774 2.20150 A54 2.23246 -0.00267 -0.00639 0.00000 -0.00638 2.22609 A55 1.88792 0.00702 0.03475 0.00000 0.03470 1.92263 A56 1.78787 -0.00617 -0.02572 0.00000 -0.02538 1.76249 A57 2.01138 -0.00298 0.01108 0.00000 0.01108 2.02246 A58 1.89278 0.00065 -0.00373 0.00000 -0.00417 1.88861 A59 1.94365 -0.01085 -0.07093 0.00000 -0.07103 1.87262 A60 1.93134 0.01307 0.05946 0.00000 0.05943 1.99078 A61 1.72120 -0.00462 0.05095 0.00000 0.05095 1.77216 A62 1.95371 -0.00175 -0.00755 0.00000 -0.00746 1.94626 A63 1.97495 0.00344 -0.00689 0.00000 -0.00707 1.96788 A64 1.97406 0.00269 -0.00666 0.00000 -0.00669 1.96737 A65 1.95636 -0.00064 -0.02795 0.00000 -0.02776 1.92860 A66 1.88261 0.00067 -0.00073 0.00000 -0.00061 1.88200 A67 2.14293 -0.07407 -0.19451 0.00000 -0.19451 1.94842 A68 1.63193 -0.01520 -0.04297 0.00000 -0.04282 1.58912 A69 1.55303 0.00851 0.00963 0.00000 0.00962 1.56265 A70 1.45495 0.00720 0.08421 0.00000 0.08427 1.53922 A71 1.64474 0.00133 -0.04812 0.00000 -0.04811 1.59664 A72 2.16201 -0.00743 -0.07809 0.00000 -0.07795 2.08406 A73 1.91533 0.00186 0.04640 0.00000 0.04611 1.96144 A74 1.86650 0.00037 -0.02005 0.00000 -0.01946 1.84705 A75 1.79976 0.00375 0.02622 0.00000 0.02572 1.82547 A76 1.82205 0.00420 0.01812 0.00000 0.01902 1.84108 A77 1.88246 -0.00253 0.01328 0.00000 0.01336 1.89582 A78 2.00583 -0.00203 -0.02083 0.00000 -0.02083 1.98500 A79 1.87796 0.00074 0.00266 0.00000 0.00266 1.88062 A80 1.91445 0.00216 0.02431 0.00000 0.02428 1.93873 A81 1.86569 0.00176 0.00860 0.00000 0.00864 1.87433 A82 1.88288 -0.00147 -0.00271 0.00000 -0.00273 1.88015 A83 1.91556 -0.00120 -0.01272 0.00000 -0.01276 1.90280 A84 1.97718 0.00089 0.01894 0.00000 0.01907 1.99625 A85 1.72155 0.01111 0.04004 0.00000 0.04014 1.76169 A86 2.04453 -0.00094 -0.01041 0.00000 -0.01045 2.03407 A87 1.89077 -0.00223 -0.00957 0.00000 -0.00926 1.88151 A88 1.88089 -0.00114 -0.00051 0.00000 -0.00052 1.88037 A89 1.94052 -0.00753 -0.04048 0.00000 -0.04056 1.89996 A90 1.88939 -0.00362 -0.00689 0.00000 -0.00676 1.88262 A91 1.91969 -0.02324 -0.06650 0.00000 -0.06654 1.85315 A92 1.70011 -0.00337 -0.01615 0.00000 -0.01613 1.68398 A93 2.09341 0.00989 0.03802 0.00000 0.03851 2.13191 A94 1.96418 0.00087 -0.01308 0.00000 -0.01281 1.95137 A95 1.85656 0.01599 0.04701 0.00000 0.04734 1.90390 A96 2.11824 -0.00552 -0.02191 0.00000 -0.02191 2.09634 A97 1.88110 0.00269 0.00846 0.00000 0.00847 1.88957 A98 1.91026 -0.00102 0.00107 0.00000 0.00108 1.91134 A99 1.93797 0.00051 0.00627 0.00000 0.00628 1.94424 A100 1.90086 -0.00052 -0.00376 0.00000 -0.00375 1.89710 A101 1.92822 -0.00113 -0.00757 0.00000 -0.00756 1.92065 A102 1.90497 -0.00053 -0.00459 0.00000 -0.00458 1.90039 A103 2.03825 -0.00018 -0.00789 0.00000 -0.00789 2.03036 A104 1.96187 -0.00551 -0.02761 0.00000 -0.02764 1.93423 A105 1.87078 0.00014 0.00400 0.00000 0.00402 1.87480 A106 1.90586 0.00480 0.02841 0.00000 0.02841 1.93426 A107 1.89839 0.00206 0.01335 0.00000 0.01335 1.91174 A108 1.91308 -0.00028 -0.01058 0.00000 -0.01063 1.90245 A109 1.91310 -0.00118 -0.00713 0.00000 -0.00709 1.90601 A110 3.19778 0.00985 -0.03849 0.00000 -0.03849 3.15929 A111 3.09969 0.00853 0.03608 0.00000 0.03617 3.13586 A112 2.87071 0.00196 0.03469 0.00000 0.03468 2.90539 A113 3.13032 -0.00575 -0.00850 0.00000 -0.00838 3.12194 D1 0.04251 0.00263 -0.01948 0.00000 -0.01947 0.02304 D2 2.43522 0.00709 -0.00873 0.00000 -0.00864 2.42658 D3 -1.99476 -0.00003 -0.01179 0.00000 -0.01188 -2.00663 D4 -0.66109 -0.00719 -0.02151 0.00000 -0.02166 -0.68274 D5 -3.06811 0.00997 0.00347 0.00000 0.00361 -3.06450 D6 1.36003 -0.00299 -0.02085 0.00000 -0.02085 1.33917 D7 0.68638 -0.00456 -0.03964 0.00000 -0.03999 0.64639 D8 -1.38702 -0.00797 -0.05262 0.00000 -0.05201 -1.43902 D9 2.80313 -0.01551 -0.04584 0.00000 -0.04610 2.75703 D10 3.10217 0.02094 0.02882 0.00000 0.02887 3.13104 D11 -1.10778 0.01683 0.00517 0.00000 0.00507 -1.10272 D12 0.97843 0.01412 0.01400 0.00000 0.01395 0.99238 D13 -1.05962 0.00743 0.02766 0.00000 0.02780 -1.03182 D14 1.01362 0.00332 0.00402 0.00000 0.00399 1.01761 D15 3.09983 0.00061 0.01284 0.00000 0.01287 3.11270 D16 1.08504 -0.00018 -0.04189 0.00000 -0.04181 1.04323 D17 -3.12491 -0.00428 -0.06553 0.00000 -0.06562 3.09266 D18 -1.03870 -0.00700 -0.05671 0.00000 -0.05673 -1.09543 D19 2.45111 0.03448 0.01709 0.00000 0.01728 2.46839 D20 -1.76518 0.01293 -0.01716 0.00000 -0.01695 -1.78213 D21 0.24059 0.00649 -0.00424 0.00000 -0.00396 0.23663 D22 -0.77322 0.00716 0.04768 0.00000 0.04770 -0.72553 D23 -2.77025 0.00653 0.05099 0.00000 0.05110 -2.71915 D24 1.41461 -0.00376 -0.01067 0.00000 -0.01069 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0.01370 3.03011 D62 -0.02371 -0.01228 -0.00741 0.00000 -0.00751 -0.03123 D63 0.15706 -0.00539 0.00635 0.00000 0.00639 0.16345 D64 -2.88306 -0.01474 -0.01484 0.00000 -0.01483 -2.89789 D65 0.81526 0.01231 0.00622 0.00000 0.00662 0.82188 D66 -2.32591 0.00442 -0.01157 0.00000 -0.01156 -2.33746 D67 -2.62373 0.01572 0.01191 0.00000 0.01219 -2.61154 D68 0.51829 0.00783 -0.00589 0.00000 -0.00599 0.51230 D69 -2.02961 0.00042 -0.01680 0.00000 -0.01695 -2.04656 D70 -0.09817 0.00336 0.00629 0.00000 0.00599 -0.09218 D71 1.93910 -0.00061 -0.00148 0.00000 -0.00165 1.93745 D72 0.64939 0.00563 0.00162 0.00000 0.00168 0.65108 D73 2.58083 0.00857 0.02472 0.00000 0.02463 2.60546 D74 -1.66508 0.00460 0.01695 0.00000 0.01699 -1.64809 D75 -0.05881 -0.00645 0.00354 0.00000 0.00348 -0.05532 D76 3.14039 -0.00904 -0.02259 0.00000 -0.02261 3.11778 D77 2.97295 0.00367 0.02618 0.00000 0.02612 2.99907 D78 -0.11103 0.00108 0.00005 0.00000 0.00003 -0.11100 D79 -0.00342 0.00919 0.02709 0.00000 0.02712 0.02370 D80 -3.12166 0.00680 0.00736 0.00000 0.00744 -3.11422 D81 -3.05894 0.00144 0.00877 0.00000 0.00873 -3.05021 D82 0.10600 -0.00095 -0.01096 0.00000 -0.01095 0.09505 D83 -3.11232 0.00028 -0.00056 0.00000 -0.00054 -3.11285 D84 0.06633 -0.00112 0.00546 0.00000 0.00547 0.07180 D85 0.08075 -0.00220 -0.02412 0.00000 -0.02418 0.05658 D86 -3.02378 -0.00360 -0.01810 0.00000 -0.01817 -3.04196 D87 -3.12115 0.00064 -0.00353 0.00000 -0.00352 -3.12467 D88 0.00581 0.00023 -0.00267 0.00000 -0.00267 0.00314 D89 0.05973 -0.00084 0.00296 0.00000 0.00295 0.06268 D90 -3.09649 -0.00125 0.00381 0.00000 0.00380 -3.09269 D91 -3.05426 0.00015 0.00846 0.00000 0.00846 -3.04580 D92 -0.22234 -0.00056 0.03702 0.00000 0.03701 -0.18533 D93 0.10141 0.00054 0.00765 0.00000 0.00765 0.10906 D94 2.93332 -0.00017 0.03621 0.00000 0.03621 2.96953 D95 -0.02884 0.00037 -0.00652 0.00000 -0.00651 -0.03534 D96 3.09785 -0.00006 -0.00566 0.00000 -0.00565 3.09220 D97 -3.14122 -0.00303 -0.01013 0.00000 -0.01016 3.13181 D98 -0.02764 -0.00005 0.01349 0.00000 0.01349 -0.01415 D99 0.72568 0.00709 -0.05511 0.00000 -0.05510 0.67059 D100 2.79202 0.00353 -0.03707 0.00000 -0.03713 2.75489 D101 -1.35806 0.00593 -0.06294 0.00000 -0.06310 -1.42117 D102 -1.26779 0.00181 -0.08075 0.00000 -0.08068 -1.34847 D103 0.79855 -0.00175 -0.06271 0.00000 -0.06272 0.73583 D104 2.93165 0.00065 -0.08858 0.00000 -0.08868 2.84296 D105 2.87870 0.00658 -0.02655 0.00000 -0.02643 2.85227 D106 -1.33814 0.00301 -0.00851 0.00000 -0.00847 -1.34662 D107 0.79496 0.00541 -0.03438 0.00000 -0.03444 0.76052 D108 -1.84643 0.00336 0.02886 0.00000 0.02883 -1.81760 D109 0.31228 0.00156 0.02613 0.00000 0.02591 0.33819 D110 2.41898 0.00398 0.01044 0.00000 0.01068 2.42965 D111 1.56507 0.00261 -0.04168 0.00000 -0.04177 1.52329 D112 -0.75250 0.01069 -0.03686 0.00000 -0.03686 -0.78936 D113 -2.68065 0.00097 -0.06468 0.00000 -0.06458 -2.74524 D114 0.13628 -0.00217 -0.03744 0.00000 -0.03786 0.09842 D115 2.26725 -0.00103 -0.02159 0.00000 -0.02179 2.24546 D116 -1.97850 -0.00285 0.00726 0.00000 0.00733 -1.97117 D117 3.00591 -0.00040 -0.00196 0.00000 -0.00242 3.00349 D118 -1.14631 0.00073 0.01388 0.00000 0.01364 -1.13266 D119 0.89113 -0.00109 0.04273 0.00000 0.04277 0.93389 D120 -2.73800 0.00267 -0.01249 0.00000 -0.01254 -2.75054 D121 -0.66472 0.00199 -0.01641 0.00000 -0.01653 -0.68125 D122 1.43078 0.00082 -0.02478 0.00000 -0.02478 1.40600 D123 -0.60303 -0.00029 -0.00670 0.00000 -0.00641 -0.60943 D124 1.47025 -0.00097 -0.01062 0.00000 -0.01039 1.45986 D125 -2.71744 -0.00214 -0.01898 0.00000 -0.01865 -2.73608 D126 1.42254 0.00005 0.03270 0.00000 0.03288 1.45542 D127 -2.78737 -0.00063 0.02878 0.00000 0.02890 -2.75847 D128 -0.69187 -0.00180 0.02041 0.00000 0.02064 -0.67123 D129 -2.87350 0.00010 0.01612 0.00000 0.01593 -2.85757 D130 -0.79790 0.00159 0.01599 0.00000 0.01585 -0.78205 D131 1.28510 0.00180 0.01623 0.00000 0.01595 1.30105 D132 0.53897 -0.00187 -0.01857 0.00000 -0.01875 0.52022 D133 2.61458 -0.00038 -0.01870 0.00000 -0.01884 2.59574 D134 -1.58561 -0.00016 -0.01847 0.00000 -0.01874 -1.60434 D135 -2.95396 -0.00673 -0.00226 0.00000 -0.00202 -2.95598 D136 -0.95882 -0.00296 0.01742 0.00000 0.01750 -0.94131 D137 1.12248 -0.00507 -0.01001 0.00000 -0.00986 1.11262 D138 0.19890 -0.00098 0.00624 0.00000 0.00636 0.20526 D139 2.19404 0.00279 0.02591 0.00000 0.02588 2.21993 D140 -2.00784 0.00068 -0.00152 0.00000 -0.00148 -2.00932 D141 -1.82368 -0.00510 -0.03240 0.00000 -0.03223 -1.85591 D142 0.15423 -0.01062 -0.05185 0.00000 -0.05165 0.10257 D143 2.47990 0.01689 0.03422 0.00000 0.03385 2.51376 D144 2.32299 -0.00014 0.00054 0.00000 0.00054 2.32353 D145 -1.89535 0.00023 0.00152 0.00000 0.00152 -1.89383 D146 0.20889 -0.00079 0.00052 0.00000 0.00052 0.20941 D147 0.86199 -0.00002 -0.00782 0.00000 -0.00779 0.85420 D148 2.94699 -0.00064 -0.00506 0.00000 -0.00502 2.94197 D149 -1.26504 0.00064 0.00473 0.00000 0.00466 -1.26038 Item Value Threshold Converged? Maximum Force 0.074075 0.000450 NO RMS Force 0.010217 0.000300 NO Maximum Displacement 1.245342 0.001800 NO RMS Displacement 0.206476 0.001200 NO Predicted change in Energy=-1.730830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:02:53 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.131398 14.574877 -1.190464 2 8 0 20.981535 14.342264 -2.386427 3 8 0 20.320806 13.911175 0.172866 4 8 0 20.019116 16.211785 -0.863865 5 6 0 20.659035 17.189752 -1.690895 6 1 0 20.610305 16.884813 -2.741154 7 1 0 21.708891 17.273488 -1.391445 8 6 0 19.994509 18.551299 -1.533746 9 1 0 20.543489 19.245832 -2.185709 10 8 0 18.598766 18.504139 -1.987551 11 6 0 17.788057 19.274569 -1.153654 12 1 0 17.049518 19.835355 -1.729843 13 7 0 16.993213 18.348619 -0.249091 14 6 0 17.556967 17.245162 0.294386 15 1 0 18.541229 16.888205 0.020476 16 7 0 16.726155 16.588667 1.085160 17 6 0 15.523141 17.286156 1.033311 18 6 0 14.232003 17.016343 1.566429 19 8 0 13.824439 16.029540 2.193276 20 7 0 13.334350 18.066249 1.259187 21 1 0 12.404183 17.933332 1.641033 22 6 0 13.620321 19.166345 0.476419 23 7 0 12.635815 20.086071 0.306849 24 1 0 12.821894 20.843604 -0.334225 25 1 0 11.682499 19.922924 0.590816 26 7 0 14.791587 19.360199 -0.086923 27 6 0 15.698690 18.405264 0.207929 28 6 0 19.915512 19.158638 -0.115711 29 1 0 19.654386 18.388478 0.608333 30 6 0 18.713744 20.101191 -0.267813 31 1 0 18.242278 20.343145 0.689999 32 1 0 19.021440 21.043172 -0.738176 33 8 0 21.076782 19.785528 0.345050 34 78 0 17.390193 14.748678 1.688833 35 7 0 19.268681 15.545753 2.182406 36 7 0 15.506202 13.939238 1.236033 37 7 0 18.232578 12.843226 1.840437 38 1 0 17.637961 12.091022 1.491958 39 1 0 19.051542 12.934574 1.187114 40 1 0 18.574837 12.567568 2.762312 41 1 0 15.341598 13.023159 1.654113 42 1 0 14.786326 14.584859 1.610776 43 1 0 15.378456 13.847882 0.226320 44 1 0 19.417994 16.565567 2.123443 45 1 0 19.559757 15.297523 3.128769 46 1 0 19.943771 15.125260 1.504532 47 15 0 21.914402 18.807420 1.498439 48 8 0 22.833523 17.895247 0.746080 49 8 0 20.859859 18.282448 2.451993 50 8 0 22.728352 20.029756 2.220975 51 6 0 24.123235 20.196351 1.986301 52 1 0 24.311265 21.254730 1.769504 53 1 0 24.682676 19.917214 2.888452 54 1 0 24.464083 19.577013 1.152987 55 8 0 18.524690 14.277030 -1.531927 56 6 0 18.060282 14.701068 -2.814815 57 1 0 18.737223 14.362514 -3.604951 58 1 0 17.069661 14.259591 -2.967241 59 1 0 17.978699 15.795643 -2.858413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137990 0.0802626 0.0628199 Leave Link 202 at Mon Dec 8 20:02:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4887.4655459003 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:02:53 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 15969 LenP2D= 53422. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.09D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 569 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:02:53 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:02:53 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.075222 0.072022 -0.368019 Rot= 0.999990 -0.003881 0.001772 0.001173 Ang= -0.51 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.209829 -0.192025 0.399365 Rot= 0.999984 0.001708 -0.004390 -0.003237 Ang= 0.65 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.87D-01 Max alpha theta= 8.086 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:02:54 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50278405965 DIIS: error= 8.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50278405965 IErMin= 1 ErrMin= 8.83D-04 ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 70.252 Goal= None Shift= 0.000 RMSDP=9.03D-05 MaxDP=6.29D-03 OVMax= 7.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.02D-05 CP: 1.00D+00 E= -2465.50297880752 Delta-E= -0.000194747876 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.50297880752 IErMin= 1 ErrMin= 8.83D-04 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-04 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.487D+00 0.513D+00 Coeff-En: 0.321D+00 0.679D+00 Coeff: 0.485D+00 0.515D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=5.64D-03 DE=-1.95D-04 OVMax= 4.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.86D-05 CP: 1.00D+00 7.27D-01 E= -2465.50325958399 Delta-E= -0.000280776470 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.50325958399 IErMin= 3 ErrMin= 5.21D-04 ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-05 BMatP= 4.57D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: 0.332D-01 0.311D+00 0.656D+00 Coeff-En: 0.000D+00 0.196D+00 0.804D+00 Coeff: 0.330D-01 0.310D+00 0.657D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=2.12D-03 DE=-2.81D-04 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 8.34D-01 6.93D-01 E= -2465.50332164945 Delta-E= -0.000062065461 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.50332164945 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 9.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.899D-02 0.170D+00 0.421D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.729D-01 0.927D+00 Coeff: -0.898D-02 0.169D+00 0.421D+00 0.419D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=6.00D-04 DE=-6.21D-05 OVMax= 7.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 8.32D-01 7.40D-01 5.00D-01 E= -2465.50333265662 Delta-E= -0.000011007161 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.50333265662 IErMin= 5 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.667D-01 0.168D+00 0.207D+00 0.565D+00 Coeff: -0.646D-02 0.667D-01 0.168D+00 0.207D+00 0.565D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.14D-04 DE=-1.10D-05 OVMax= 1.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 8.32D-01 7.37D-01 4.94D-01 6.14D-01 E= -2465.50333290309 Delta-E= -0.000000246478 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.50333290309 IErMin= 6 ErrMin= 8.67D-06 ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.186D-01 0.457D-01 0.644D-01 0.280D+00 0.594D+00 Coeff: -0.234D-02 0.186D-01 0.457D-01 0.644D-01 0.280D+00 0.594D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=2.96D-05 DE=-2.46D-07 OVMax= 3.64D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 8.33D-01 7.37D-01 5.01D-01 6.86D-01 CP: 7.64D-01 E= -2465.50333292331 Delta-E= -0.000000020214 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.50333292331 IErMin= 7 ErrMin= 3.17D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-03 0.308D-02 0.685D-02 0.132D-01 0.101D+00 0.367D+00 Coeff-Com: 0.510D+00 Coeff: -0.618D-03 0.308D-02 0.685D-02 0.132D-01 0.101D+00 0.367D+00 Coeff: 0.510D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.06D-05 DE=-2.02D-08 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 8.33D-01 7.37D-01 5.03D-01 6.93D-01 CP: 8.12D-01 5.52D-01 E= -2465.50333292845 Delta-E= -0.000000005142 Rises=F Damp=F DIIS: error= 8.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.50333292845 IErMin= 8 ErrMin= 8.79D-07 ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 6.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04-0.718D-03-0.213D-02-0.131D-02 0.182D-01 0.115D+00 Coeff-Com: 0.274D+00 0.597D+00 Coeff: -0.282D-04-0.718D-03-0.213D-02-0.131D-02 0.182D-01 0.115D+00 Coeff: 0.274D+00 0.597D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=3.09D-06 DE=-5.14D-09 OVMax= 7.50D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 8.33D-01 7.37D-01 5.02D-01 6.95D-01 CP: 8.27D-01 6.16D-01 6.95D-01 E= -2465.50333292892 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.50333292892 IErMin= 9 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 5.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-04-0.742D-03-0.197D-02-0.205D-02 0.231D-02 0.383D-01 Coeff-Com: 0.126D+00 0.373D+00 0.465D+00 Coeff: 0.366D-04-0.742D-03-0.197D-02-0.205D-02 0.231D-02 0.383D-01 Coeff: 0.126D+00 0.373D+00 0.465D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.23D-06 DE=-4.73D-10 OVMax= 4.07D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 8.33D-01 7.37D-01 5.02D-01 6.95D-01 CP: 8.29D-01 6.28D-01 7.69D-01 5.80D-01 E= -2465.50333292905 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.50333292905 IErMin=10 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-04-0.384D-03-0.971D-03-0.113D-02-0.845D-03 0.918D-02 Coeff-Com: 0.449D-01 0.157D+00 0.287D+00 0.505D+00 Coeff: 0.262D-04-0.384D-03-0.971D-03-0.113D-02-0.845D-03 0.918D-02 Coeff: 0.449D-01 0.157D+00 0.287D+00 0.505D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=5.29D-07 DE=-1.24D-10 OVMax= 1.30D-06 SCF Done: E(RB3LYP) = -2465.50333293 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0386 KE= 2.373798324531D+03 PE=-1.554482608074D+04 EE= 5.818058877381D+03 Leave Link 502 at Mon Dec 8 20:03:25 2025, MaxMem= 4026531840 cpu: 744.9 elap: 31.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:03:25 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= 19306 NPrTT= 120500 LenC2= 15969 LenP2D= 53422. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:03:26 2025, MaxMem= 4026531840 cpu: 9.8 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:03:26 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:03:36 2025, MaxMem= 4026531840 cpu: 245.0 elap: 10.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-9.87471709D+00-1.11683168D+00 8.24858824D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002747022 -0.000311913 0.003130624 2 8 0.001229120 -0.000873578 0.000467475 3 8 -0.004946832 -0.000705903 0.001221058 4 8 -0.001470319 -0.001795261 0.002264016 5 6 0.002130198 0.000821088 -0.003383088 6 1 0.000235289 -0.001388620 0.000517092 7 1 -0.000312876 0.002735678 0.000862703 8 6 0.006252795 -0.000938426 0.001411279 9 1 -0.001245111 0.000446686 0.000429653 10 8 -0.000448306 -0.001169709 -0.001415082 11 6 0.000745206 0.002562125 0.005253111 12 1 -0.000996900 -0.001184779 -0.000084472 13 7 -0.000224302 -0.001621915 -0.004817498 14 6 -0.000780855 -0.000994244 -0.001803642 15 1 0.000418308 -0.000672467 -0.002001433 16 7 -0.003230357 -0.000229666 -0.000267515 17 6 0.000591362 0.001854264 0.000219323 18 6 0.000311515 0.000996952 0.000658535 19 8 -0.000386725 -0.000491992 -0.000095198 20 7 -0.000463185 -0.000356697 -0.000084255 21 1 -0.000088135 0.000066471 0.000211862 22 6 -0.001525979 0.000002639 0.000424513 23 7 0.000264179 -0.000007609 0.000769503 24 1 0.000002655 -0.000263402 0.000112876 25 1 0.000284903 -0.000224236 -0.000570062 26 7 0.001288769 -0.000186041 -0.000555733 27 6 0.000447370 0.002302262 0.000033682 28 6 -0.000363698 0.002473289 -0.001425108 29 1 -0.000630462 -0.001194492 -0.000485980 30 6 -0.000483227 0.006698430 0.006613855 31 1 0.001699658 0.001401880 -0.000091104 32 1 -0.000830117 -0.002331497 -0.003210148 33 8 0.000257822 -0.005348910 0.002188170 34 78 0.001293224 -0.000381670 0.000967932 35 7 -0.000237954 0.000212765 -0.003476093 36 7 -0.000221665 -0.000392520 -0.000087237 37 7 0.007713350 0.001786305 -0.001326885 38 1 0.000596648 -0.000000693 0.000269448 39 1 0.001080312 0.002247286 -0.001130955 40 1 -0.000028815 0.000006820 -0.000069167 41 1 -0.000014581 -0.000019029 -0.000048333 42 1 -0.000507858 0.000671877 0.000320744 43 1 0.000299509 0.000043283 0.000062327 44 1 0.002104029 0.001959200 0.002866645 45 1 0.000371355 -0.000064828 0.000256349 46 1 -0.000261567 -0.003269003 -0.000468144 47 15 -0.001129754 0.002656290 -0.001794762 48 8 0.000792938 -0.000591659 -0.000769232 49 8 -0.003709183 -0.002499476 -0.002058451 50 8 -0.002255792 -0.001361889 0.000655473 51 6 0.000437733 0.000520296 -0.000192312 52 1 0.000012830 -0.000082467 -0.000135270 53 1 -0.000143718 0.000043257 0.000112625 54 1 -0.000071531 -0.000190465 -0.000121178 55 8 -0.000616115 -0.001444269 0.000039727 56 6 -0.000099886 0.000583937 -0.000418867 57 1 0.000026864 -0.000322835 0.000057444 58 1 -0.000215162 0.000043757 0.000000651 59 1 -0.000199950 -0.000224674 -0.000011489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713350 RMS 0.001763884 Leave Link 716 at Mon Dec 8 20:03:36 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 0.056634528 RMS 0.008034851 Search for a local minimum. Step number 78 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80349D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 75 77 74 78 ITU= 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00116 0.00121 0.00251 0.00402 Eigenvalues --- 0.00525 0.00681 0.00691 0.00721 0.01223 Eigenvalues --- 0.01358 0.01388 0.01570 0.01658 0.01730 Eigenvalues --- 0.01878 0.01904 0.01992 0.02068 0.02216 Eigenvalues --- 0.02327 0.02410 0.02633 0.02688 0.02858 Eigenvalues --- 0.03048 0.03118 0.03302 0.03363 0.03472 Eigenvalues --- 0.03613 0.03655 0.03882 0.03984 0.04211 Eigenvalues --- 0.04627 0.04824 0.04981 0.05399 0.05654 Eigenvalues --- 0.05747 0.05885 0.06376 0.06481 0.06587 Eigenvalues --- 0.06815 0.06933 0.07273 0.08336 0.08484 Eigenvalues --- 0.09788 0.09887 0.09941 0.10208 0.10302 Eigenvalues --- 0.10556 0.11287 0.11442 0.12131 0.12855 Eigenvalues --- 0.13292 0.13729 0.14021 0.14335 0.14854 Eigenvalues --- 0.15083 0.15268 0.15392 0.15439 0.15787 Eigenvalues --- 0.15851 0.15923 0.15968 0.15981 0.15988 Eigenvalues --- 0.15999 0.16031 0.16061 0.16110 0.16163 Eigenvalues --- 0.16386 0.16525 0.16734 0.16764 0.17138 Eigenvalues --- 0.17479 0.17682 0.18533 0.19321 0.20318 Eigenvalues --- 0.20521 0.21295 0.21538 0.22000 0.23597 Eigenvalues --- 0.23699 0.24037 0.24213 0.24704 0.24830 Eigenvalues --- 0.24974 0.25141 0.25323 0.25662 0.26057 Eigenvalues --- 0.27266 0.27949 0.28626 0.29166 0.30554 Eigenvalues --- 0.31134 0.31608 0.32682 0.33439 0.33717 Eigenvalues --- 0.33881 0.34157 0.34193 0.34312 0.34362 Eigenvalues --- 0.34380 0.34433 0.34467 0.34559 0.34611 Eigenvalues --- 0.34691 0.34855 0.35052 0.35262 0.35938 Eigenvalues --- 0.36315 0.36852 0.37737 0.38396 0.40003 Eigenvalues --- 0.41207 0.41357 0.42506 0.42714 0.43250 Eigenvalues --- 0.43413 0.43503 0.43628 0.43821 0.43920 Eigenvalues --- 0.43991 0.44253 0.44313 0.44764 0.46902 Eigenvalues --- 0.47440 0.49543 0.50297 0.50883 0.53253 Eigenvalues --- 0.54208 0.55220 0.57947 0.59144 0.61514 Eigenvalues --- 0.62973 0.65564 0.66855 0.69745 0.72369 Eigenvalues --- 0.78998 0.92464 1.15094 1.89355 5.01834 Eigenvalues --- 35.82117 RFO step: Lambda=-7.33999550D-03 EMin= 2.60767847D-04 Quartic linear search produced a step of -0.02463. Iteration 1 RMS(Cart)= 0.10940849 RMS(Int)= 0.00206134 Iteration 2 RMS(Cart)= 0.00601259 RMS(Int)= 0.00013502 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00013492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013492 ITry= 1 IFail=0 DXMaxC= 5.41D-01 DCOld= 1.00D+10 DXMaxT= 5.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80748 0.00046 0.00003 -0.00022 -0.00019 2.80729 R2 2.88766 0.00078 -0.00012 -0.00244 -0.00256 2.88511 R3 3.16141 0.00180 -0.00006 0.00894 0.00888 3.17029 R4 3.15466 0.00137 0.00015 0.00139 0.00154 3.15621 R5 2.70561 0.01138 -0.00016 0.01124 0.01108 2.71669 R6 2.06872 -0.00012 0.00000 -0.00026 -0.00025 2.06846 R7 2.06912 0.00015 0.00011 -0.00397 -0.00386 2.06527 R8 2.87841 -0.00096 -0.00019 0.00823 0.00804 2.88645 R9 2.07768 -0.00059 -0.00010 -0.00090 -0.00100 2.07668 R10 2.77491 -0.00570 -0.00008 0.00798 0.00786 2.78278 R11 2.91895 -0.00518 0.00050 -0.00598 -0.00536 2.91359 R12 2.63628 -0.00133 -0.00035 0.01034 0.00985 2.64613 R13 2.06311 0.00011 -0.00001 0.00030 0.00029 2.06339 R14 2.87052 -0.01231 -0.00015 -0.00036 -0.00051 2.87001 R15 2.88139 0.00106 -0.00042 0.01635 0.01588 2.89727 R16 2.55693 -0.01439 0.00003 0.00205 0.00208 2.55901 R17 2.59648 0.00131 -0.00004 0.00119 0.00117 2.59765 R18 2.04511 0.00111 0.00019 0.00032 0.00051 2.04562 R19 2.49741 -0.01949 0.00034 0.00017 0.00049 2.49790 R20 2.62966 0.00788 0.00009 0.00002 0.00010 2.62975 R21 3.86860 0.00097 0.00005 0.01288 0.01292 3.88152 R22 2.68850 -0.00042 0.00003 0.00071 0.00075 2.68924 R23 2.64864 0.01277 -0.00004 -0.00037 -0.00039 2.64825 R24 2.33962 0.00047 0.00009 0.00020 0.00029 2.33991 R25 2.67413 0.00104 -0.00010 0.00121 0.00111 2.67524 R26 1.91664 0.00015 0.00001 -0.00002 -0.00001 1.91663 R27 2.60804 0.00188 0.00002 -0.00090 -0.00089 2.60715 R28 2.56607 -0.00077 -0.00013 0.00294 0.00281 2.56888 R29 2.48325 0.00246 0.00009 0.00074 0.00082 2.48407 R30 1.90802 -0.00027 -0.00001 -0.00053 -0.00055 1.90748 R31 1.90485 -0.00039 -0.00003 -0.00026 -0.00029 1.90456 R32 2.55055 -0.00159 -0.00004 0.00162 0.00158 2.55213 R33 2.05761 0.00067 0.00031 -0.00716 -0.00685 2.05076 R34 2.90046 0.00258 0.00008 -0.00201 -0.00181 2.89865 R35 2.64146 -0.00860 -0.00061 0.00061 -0.00000 2.64145 R36 2.06856 -0.00050 -0.00001 -0.00035 -0.00037 2.06819 R37 2.07289 -0.00086 0.00008 -0.00428 -0.00421 2.06868 R38 3.26688 -0.00496 -0.00011 -0.00959 -0.00969 3.25719 R39 3.96737 0.00113 0.00037 -0.01215 -0.01177 3.95560 R40 3.96826 0.00023 -0.00003 0.00457 0.00454 3.97280 R41 3.94738 -0.00015 0.00022 0.00391 0.00413 3.95151 R42 1.95090 0.00208 -0.00036 0.01322 0.01286 1.96376 R43 1.92895 0.00036 0.00002 0.00131 0.00133 1.93029 R44 1.97481 0.00145 -0.00074 0.00630 0.00556 1.98037 R45 1.92816 -0.00000 -0.00004 0.00065 0.00061 1.92876 R46 1.95975 0.00089 0.00013 -0.00197 -0.00184 1.95790 R47 1.93102 -0.00010 0.00001 -0.00017 -0.00017 1.93086 R48 1.92791 -0.00044 0.00000 -0.00031 -0.00031 1.92760 R49 1.98725 0.00174 -0.00025 0.00662 0.00638 1.99363 R50 1.92991 -0.00007 0.00003 -0.00063 -0.00060 1.92931 R51 2.83010 0.00123 0.00021 -0.00301 -0.00279 2.82731 R52 2.86399 0.00215 -0.00041 0.00910 0.00868 2.87268 R53 3.09285 -0.00166 0.00025 -0.01043 -0.01018 3.08267 R54 2.69147 0.00032 -0.00004 0.00203 0.00198 2.69345 R55 2.07227 -0.00005 0.00002 -0.00096 -0.00094 2.07132 R56 2.07420 0.00001 0.00001 -0.00055 -0.00054 2.07366 R57 2.06506 0.00018 0.00003 -0.00029 -0.00026 2.06480 R58 2.69992 0.00052 -0.00006 -0.00033 -0.00039 2.69952 R59 2.06766 0.00008 0.00000 -0.00000 -0.00000 2.06766 R60 2.06963 0.00018 -0.00001 0.00006 0.00005 2.06968 R61 2.07582 -0.00021 0.00002 -0.00132 -0.00130 2.07452 A1 2.18864 0.00188 0.00004 -0.00600 -0.00599 2.18265 A2 1.92705 0.00181 -0.00011 -0.00166 -0.00184 1.92520 A3 1.93709 -0.00019 -0.00021 0.00228 0.00201 1.93910 A4 1.83291 -0.00044 0.00016 -0.00122 -0.00104 1.83187 A5 1.79702 -0.00487 -0.00018 -0.00927 -0.00947 1.78754 A6 1.72127 0.00154 0.00040 0.02284 0.02319 1.74447 A7 2.12419 0.03076 0.00006 0.00386 0.00392 2.12811 A8 1.92199 0.00826 0.00018 -0.01183 -0.01164 1.91035 A9 1.89949 0.01319 0.00098 0.01079 0.01178 1.91127 A10 1.93476 -0.03374 -0.00049 0.00301 0.00252 1.93729 A11 1.90325 -0.00239 -0.00047 0.01276 0.01234 1.91559 A12 1.90557 0.01053 0.00011 0.00616 0.00628 1.91185 A13 1.89836 0.00445 -0.00032 -0.02083 -0.02113 1.87723 A14 1.86048 0.01120 -0.00022 0.01153 0.01130 1.87178 A15 1.93274 -0.00575 -0.00009 0.00957 0.00928 1.94202 A16 2.05838 -0.01186 0.00022 -0.01134 -0.01110 2.04728 A17 1.88771 0.00323 -0.00005 -0.00060 -0.00071 1.88700 A18 1.89815 0.00150 0.00013 -0.00161 -0.00148 1.89666 A19 1.82113 0.00246 -0.00000 -0.00743 -0.00730 1.81383 A20 1.92826 -0.00772 0.00027 0.00080 0.00100 1.92926 A21 1.94048 0.00044 -0.00006 0.00179 0.00174 1.94222 A22 1.90011 -0.02459 0.00001 -0.00429 -0.00433 1.89578 A23 1.86906 0.01215 -0.00006 -0.00094 -0.00101 1.86805 A24 1.84774 0.02014 0.00015 -0.01063 -0.01050 1.83725 A25 2.02510 -0.00032 0.00035 -0.00166 -0.00129 2.02380 A26 1.87777 -0.01076 -0.00043 0.01595 0.01557 1.89334 A27 2.11565 -0.05663 0.00004 0.00005 -0.00005 2.11560 A28 2.29955 0.05380 -0.00007 -0.00075 -0.00095 2.29860 A29 1.86771 0.00279 0.00003 0.00007 0.00001 1.86772 A30 2.14869 -0.00573 0.00001 0.00026 0.00027 2.14896 A31 1.96440 0.01104 -0.00012 0.00056 0.00043 1.96483 A32 2.16439 -0.00497 0.00012 -0.00035 -0.00024 2.16415 A33 1.84647 -0.00252 0.00003 -0.00214 -0.00216 1.84431 A34 2.00315 -0.03516 0.00018 -0.00662 -0.00647 1.99668 A35 2.40671 0.03862 -0.00021 0.00804 0.00790 2.41461 A36 2.31251 0.00421 0.00008 -0.00435 -0.00435 2.30815 A37 1.89006 -0.00303 -0.00008 0.00296 0.00283 1.89290 A38 2.07803 -0.00116 0.00002 0.00266 0.00264 2.08067 A39 2.26482 0.00045 0.00006 -0.00064 -0.00060 2.26423 A40 1.93223 -0.00056 0.00007 -0.00079 -0.00072 1.93152 A41 2.08572 0.00011 -0.00012 0.00124 0.00111 2.08682 A42 1.98536 -0.00071 0.00002 0.00060 0.00060 1.98595 A43 2.19334 0.00143 -0.00006 -0.00053 -0.00061 2.19272 A44 2.10369 -0.00071 0.00005 0.00035 0.00038 2.10407 A45 2.04934 -0.00096 -0.00000 -0.00231 -0.00231 2.04703 A46 2.14769 0.00171 -0.00001 0.00183 0.00182 2.14951 A47 2.08607 -0.00075 0.00001 0.00048 0.00049 2.08656 A48 2.04186 -0.00009 -0.00002 -0.00204 -0.00221 2.03966 A49 2.14228 -0.00010 0.00000 -0.00302 -0.00317 2.13911 A50 2.06530 0.00007 0.00008 -0.00284 -0.00291 2.06239 A51 1.98342 -0.00212 0.00005 -0.00044 -0.00038 1.98304 A52 1.85559 -0.00832 0.00014 -0.00194 -0.00177 1.85382 A53 2.20150 0.00763 -0.00008 0.00358 0.00347 2.20497 A54 2.22609 0.00068 -0.00006 -0.00167 -0.00175 2.22434 A55 1.92263 -0.00529 0.00035 -0.01400 -0.01351 1.90912 A56 1.76249 0.00706 -0.00026 0.01480 0.01433 1.77683 A57 2.02246 0.00220 0.00011 0.02274 0.02240 2.04487 A58 1.88861 -0.00493 -0.00003 -0.02287 -0.02282 1.86578 A59 1.87262 -0.00196 -0.00070 -0.01353 -0.01403 1.85859 A60 1.99078 0.00249 0.00059 0.01059 0.01045 2.00123 A61 1.77216 -0.01315 0.00051 -0.01267 -0.01204 1.76011 A62 1.94626 0.00622 -0.00008 0.01438 0.01428 1.96054 A63 1.96788 0.00092 -0.00006 -0.01893 -0.01910 1.94877 A64 1.96737 -0.00482 -0.00007 0.01135 0.01126 1.97863 A65 1.92860 0.01267 -0.00028 0.00016 -0.00051 1.92809 A66 1.88200 -0.00196 -0.00001 0.00480 0.00489 1.88689 A67 1.94842 -0.02503 -0.00193 -0.00496 -0.00689 1.94153 A68 1.58912 -0.00209 -0.00043 0.01273 0.01247 1.60159 A69 1.56265 0.00457 0.00010 -0.00451 -0.00430 1.55835 A70 1.53922 -0.01405 0.00083 -0.02562 -0.02460 1.51462 A71 1.59664 0.01132 -0.00048 0.02325 0.02272 1.61936 A72 2.08406 0.00411 -0.00078 0.04645 0.04548 2.12954 A73 1.96144 -0.00057 0.00047 -0.02602 -0.02517 1.93627 A74 1.84705 -0.00304 -0.00021 0.00329 0.00243 1.84948 A75 1.82547 -0.00233 0.00027 -0.02335 -0.02249 1.80298 A76 1.84108 0.00085 0.00016 0.00281 0.00201 1.84309 A77 1.89582 0.00105 0.00013 -0.00440 -0.00430 1.89152 A78 1.98500 0.00026 -0.00021 0.00773 0.00750 1.99249 A79 1.88062 -0.00031 0.00003 0.00002 0.00004 1.88066 A80 1.93873 -0.00031 0.00024 -0.00683 -0.00658 1.93215 A81 1.87433 -0.00006 0.00008 0.00258 0.00263 1.87695 A82 1.88015 0.00039 -0.00003 -0.00037 -0.00039 1.87976 A83 1.90280 0.00003 -0.00013 -0.00322 -0.00333 1.89947 A84 1.99625 0.00048 0.00018 -0.00294 -0.00279 1.99346 A85 1.76169 -0.00208 0.00040 -0.00664 -0.00622 1.75547 A86 2.03407 -0.00053 -0.00010 0.00419 0.00410 2.03817 A87 1.88151 0.00131 -0.00010 0.00449 0.00438 1.88589 A88 1.88037 -0.00138 -0.00000 -0.00166 -0.00167 1.87870 A89 1.89996 0.00261 -0.00040 0.00298 0.00260 1.90257 A90 1.88262 -0.00022 -0.00007 0.00772 0.00750 1.89012 A91 1.85315 -0.00469 -0.00066 -0.01854 -0.01921 1.83394 A92 1.68398 0.00173 -0.00016 0.01173 0.01149 1.69548 A93 2.13191 -0.00105 0.00037 -0.00479 -0.00442 2.12749 A94 1.95137 0.00168 -0.00014 0.01531 0.01508 1.96645 A95 1.90390 0.00262 0.00046 -0.00903 -0.00855 1.89535 A96 2.09634 -0.00018 -0.00022 0.00486 0.00464 2.10098 A97 1.88957 0.00015 0.00008 -0.00176 -0.00168 1.88789 A98 1.91134 -0.00022 0.00001 -0.00153 -0.00152 1.90982 A99 1.94424 -0.00021 0.00006 -0.00227 -0.00221 1.94204 A100 1.89710 0.00010 -0.00004 0.00212 0.00208 1.89918 A101 1.92065 0.00002 -0.00008 0.00217 0.00209 1.92274 A102 1.90039 0.00016 -0.00005 0.00135 0.00130 1.90169 A103 2.03036 0.00092 -0.00008 0.00624 0.00617 2.03653 A104 1.93423 -0.00027 -0.00027 0.00095 0.00068 1.93491 A105 1.87480 -0.00003 0.00004 -0.00347 -0.00343 1.87137 A106 1.93426 0.00023 0.00028 0.00222 0.00250 1.93677 A107 1.91174 -0.00001 0.00013 0.00159 0.00172 1.91346 A108 1.90245 0.00026 -0.00010 0.00174 0.00163 1.90408 A109 1.90601 -0.00019 -0.00007 -0.00316 -0.00323 1.90278 A110 3.15929 0.01589 -0.00038 0.01875 0.01842 3.17771 A111 3.13586 -0.00274 0.00036 -0.00237 -0.00189 3.13397 A112 2.90539 -0.00370 0.00034 -0.01958 -0.01913 2.88627 A113 3.12194 0.00105 -0.00009 -0.02380 -0.02373 3.09822 D1 0.02304 0.00464 -0.00019 -0.02345 -0.02362 -0.00058 D2 2.42658 0.00825 -0.00009 -0.03385 -0.03395 2.39264 D3 -2.00663 0.00347 -0.00011 -0.03662 -0.03675 -2.04338 D4 -0.68274 -0.00129 -0.00021 -0.00899 -0.00924 -0.69198 D5 -3.06450 0.00030 0.00003 0.00453 0.00451 -3.05999 D6 1.33917 0.00145 -0.00021 0.00135 0.00122 1.34040 D7 0.64639 0.00486 -0.00038 0.01280 0.01241 0.65880 D8 -1.43902 -0.00527 -0.00054 -0.00233 -0.00286 -1.44189 D9 2.75703 0.00144 -0.00045 0.01466 0.01421 2.77125 D10 3.13104 0.00060 0.00028 0.03526 0.03549 -3.11665 D11 -1.10272 0.00790 0.00005 0.04634 0.04641 -1.05630 D12 0.99238 -0.00236 0.00014 0.03579 0.03596 1.02834 D13 -1.03182 -0.00378 0.00027 0.02650 0.02673 -1.00509 D14 1.01761 0.00352 0.00004 0.03758 0.03765 1.05526 D15 3.11270 -0.00674 0.00013 0.02704 0.02720 3.13990 D16 1.04323 0.00205 -0.00042 0.03330 0.03282 1.07605 D17 3.09266 0.00936 -0.00065 0.04438 0.04374 3.13640 D18 -1.09543 -0.00091 -0.00056 0.03383 0.03329 -1.06214 D19 2.46839 -0.01902 0.00016 -0.02051 -0.02042 2.44797 D20 -1.78213 -0.00682 -0.00018 -0.00166 -0.00194 -1.78407 D21 0.23663 -0.00249 -0.00005 -0.00738 -0.00746 0.22917 D22 -0.72553 0.00807 0.00047 -0.02723 -0.02673 -0.75226 D23 -2.71915 0.01218 0.00050 -0.00333 -0.00280 -2.72194 D24 1.40392 0.00283 -0.00011 -0.03974 -0.04002 1.36390 D25 -2.84497 0.00035 0.00050 -0.03318 -0.03265 -2.87761 D26 1.44460 0.00446 0.00053 -0.00929 -0.00871 1.43589 D27 -0.71552 -0.00490 -0.00008 -0.04570 -0.04594 -0.76146 D28 1.42677 -0.00524 0.00050 -0.02810 -0.02760 1.39917 D29 -0.56685 -0.00112 0.00053 -0.00420 -0.00366 -0.57051 D30 -2.72696 -0.01048 -0.00008 -0.04062 -0.04089 -2.76785 D31 2.43290 0.01247 0.00005 0.00865 0.00875 2.44165 D32 -1.82131 0.02244 0.00020 -0.00582 -0.00558 -1.82689 D33 0.20415 0.00374 -0.00032 0.01022 0.00994 0.21409 D34 0.69793 0.00132 0.00030 -0.01556 -0.01530 0.68263 D35 -2.47257 -0.00129 -0.00005 -0.04800 -0.04810 -2.52067 D36 2.78554 0.00020 0.00032 -0.02158 -0.02122 2.76432 D37 -0.38497 -0.00241 -0.00003 -0.05402 -0.05401 -0.43898 D38 -1.32192 0.00546 0.00058 -0.02073 -0.02016 -1.34208 D39 1.79075 0.00284 0.00023 -0.05317 -0.05295 1.73780 D40 -0.55958 0.00046 0.00044 -0.00663 -0.00621 -0.56580 D41 -2.65884 0.01077 0.00026 -0.01935 -0.01910 -2.67794 D42 1.50413 0.00809 0.00038 -0.02253 -0.02200 1.48212 D43 -2.73789 -0.00972 0.00031 -0.00706 -0.00678 -2.74466 D44 1.44604 0.00059 0.00013 -0.01977 -0.01966 1.42639 D45 -0.67418 -0.00209 0.00025 -0.02295 -0.02257 -0.69674 D46 1.48065 -0.02740 0.00022 -0.00404 -0.00387 1.47679 D47 -0.61860 -0.01709 0.00004 -0.01675 -0.01675 -0.63535 D48 -2.73882 -0.01977 0.00015 -0.01993 -0.01966 -2.75848 D49 -0.14633 0.00133 0.00011 -0.03765 -0.03756 -0.18389 D50 3.10578 -0.00178 0.00006 -0.04215 -0.04212 3.06367 D51 3.01782 0.00230 0.00038 -0.01233 -0.01195 3.00587 D52 -0.01325 -0.00080 0.00033 -0.01683 -0.01650 -0.02976 D53 -3.12282 0.00317 -0.00005 0.03682 0.03675 -3.08607 D54 0.01516 0.00289 0.00015 0.02933 0.02944 0.04460 D55 -0.00709 -0.00008 -0.00036 0.00781 0.00743 0.00034 D56 3.13090 -0.00036 -0.00016 0.00032 0.00012 3.13101 D57 0.02775 0.00124 -0.00016 0.01832 0.01816 0.04591 D58 2.96750 0.01089 -0.00017 0.01693 0.01677 2.98427 D59 -3.00216 -0.00185 -0.00020 0.01373 0.01352 -2.98864 D60 -0.06241 0.00779 -0.00021 0.01234 0.01213 -0.05029 D61 3.03011 -0.00102 0.00014 0.00714 0.00722 3.03733 D62 -0.03123 -0.00107 -0.00007 -0.01271 -0.01281 -0.04403 D63 0.16345 0.00232 0.00006 0.01243 0.01251 0.17596 D64 -2.89789 0.00227 -0.00015 -0.00742 -0.00752 -2.90541 D65 0.82188 0.00117 0.00005 0.04175 0.04159 0.86347 D66 -2.33746 0.00288 -0.00012 0.01939 0.01935 -2.31811 D67 -2.61154 0.00228 0.00011 0.03686 0.03667 -2.57487 D68 0.51230 0.00398 -0.00006 0.01450 0.01444 0.52674 D69 -2.04656 0.00106 -0.00016 0.02457 0.02445 -2.02211 D70 -0.09218 0.00048 0.00007 0.02053 0.02065 -0.07153 D71 1.93745 -0.00331 -0.00001 0.01292 0.01290 1.95035 D72 0.65108 -0.00094 0.00001 0.01345 0.01359 0.66467 D73 2.60546 -0.00152 0.00025 0.00941 0.00979 2.61525 D74 -1.64809 -0.00530 0.00017 0.00180 0.00204 -1.64605 D75 -0.05532 -0.00023 0.00004 -0.01800 -0.01793 -0.07325 D76 3.11778 -0.00007 -0.00022 -0.01060 -0.01077 3.10701 D77 2.99907 -0.00021 0.00026 0.00353 0.00380 3.00287 D78 -0.11100 -0.00005 0.00000 0.01093 0.01096 -0.10005 D79 0.02370 0.00061 0.00027 0.00295 0.00326 0.02696 D80 -3.11422 0.00089 0.00007 0.01056 0.01066 -3.10355 D81 -3.05021 0.00027 0.00009 -0.01341 -0.01335 -3.06356 D82 0.09505 0.00054 -0.00011 -0.00579 -0.00594 0.08911 D83 -3.11285 0.00012 -0.00001 0.00084 0.00083 -3.11202 D84 0.07180 -0.00007 0.00005 -0.01057 -0.01051 0.06130 D85 0.05658 0.00025 -0.00024 0.00741 0.00719 0.06376 D86 -3.04196 0.00006 -0.00018 -0.00400 -0.00415 -3.04610 D87 -3.12467 0.00018 -0.00004 0.00353 0.00349 -3.12118 D88 0.00314 0.00026 -0.00003 0.00336 0.00332 0.00647 D89 0.06268 -0.00003 0.00003 -0.00859 -0.00855 0.05413 D90 -3.09269 0.00005 0.00004 -0.00877 -0.00872 -3.10141 D91 -3.04580 0.00011 0.00008 0.00478 0.00484 -3.04096 D92 -0.18533 -0.00039 0.00037 -0.02783 -0.02744 -0.21277 D93 0.10906 0.00001 0.00008 0.00494 0.00499 0.11405 D94 2.96953 -0.00049 0.00036 -0.02767 -0.02729 2.94224 D95 -0.03534 0.00012 -0.00006 0.00343 0.00336 -0.03198 D96 3.09220 0.00020 -0.00006 0.00323 0.00317 3.09537 D97 3.13181 -0.00014 -0.00010 0.00699 0.00692 3.13873 D98 -0.01415 -0.00049 0.00013 -0.00207 -0.00192 -0.01607 D99 0.67059 -0.00338 -0.00055 0.00813 0.00759 0.67818 D100 2.75489 -0.00613 -0.00037 0.02291 0.02256 2.77745 D101 -1.42117 -0.00294 -0.00062 0.03694 0.03629 -1.38487 D102 -1.34847 0.00113 -0.00080 0.02553 0.02473 -1.32374 D103 0.73583 -0.00161 -0.00062 0.04031 0.03970 0.77553 D104 2.84296 0.00158 -0.00088 0.05434 0.05343 2.89640 D105 2.85227 0.00549 -0.00027 0.05189 0.05168 2.90395 D106 -1.34662 0.00274 -0.00009 0.06668 0.06665 -1.27996 D107 0.76052 0.00593 -0.00034 0.08070 0.08039 0.84090 D108 -1.81760 0.00828 0.00029 -0.02086 -0.02039 -1.83799 D109 0.33819 0.00132 0.00026 -0.03408 -0.03384 0.30435 D110 2.42965 -0.00470 0.00010 -0.06567 -0.06574 2.36392 D111 1.52329 0.00261 -0.00041 0.08217 0.08170 1.60500 D112 -0.78936 0.00737 -0.00037 0.09589 0.09550 -0.69386 D113 -2.74524 0.00508 -0.00064 0.10579 0.10522 -2.64002 D114 0.09842 0.00251 -0.00036 0.04202 0.04147 0.13989 D115 2.24546 0.00216 -0.00021 0.02392 0.02360 2.26906 D116 -1.97117 0.00123 0.00007 0.00646 0.00649 -1.96468 D117 3.00349 -0.00149 -0.00001 0.02173 0.02126 3.02475 D118 -1.13266 -0.00184 0.00014 0.00364 0.00340 -1.12927 D119 0.93389 -0.00277 0.00042 -0.01383 -0.01372 0.92018 D120 -2.75054 -0.00008 -0.00012 0.02908 0.02953 -2.72100 D121 -0.68125 0.00020 -0.00016 0.02935 0.02980 -0.65144 D122 1.40600 0.00050 -0.00025 0.02513 0.02544 1.43144 D123 -0.60943 0.00051 -0.00007 0.00217 0.00212 -0.60732 D124 1.45986 0.00080 -0.00011 0.00245 0.00239 1.46224 D125 -2.73608 0.00110 -0.00020 -0.00177 -0.00198 -2.73806 D126 1.45542 -0.00122 0.00032 -0.01612 -0.01590 1.43952 D127 -2.75847 -0.00093 0.00028 -0.01584 -0.01563 -2.77410 D128 -0.67123 -0.00063 0.00020 -0.02007 -0.02000 -0.69122 D129 -2.85757 -0.00167 0.00016 -0.02490 -0.02494 -2.88251 D130 -0.78205 -0.00179 0.00016 -0.01696 -0.01701 -0.79906 D131 1.30105 -0.00213 0.00017 -0.02486 -0.02486 1.27619 D132 0.52022 0.00203 -0.00018 -0.00532 -0.00581 0.51441 D133 2.59574 0.00191 -0.00018 0.00262 0.00211 2.59786 D134 -1.60434 0.00157 -0.00018 -0.00529 -0.00573 -1.61007 D135 -2.95598 0.00149 -0.00003 -0.02534 -0.02538 -2.98135 D136 -0.94131 0.00200 0.00017 -0.02525 -0.02508 -0.96639 D137 1.11262 0.00354 -0.00010 -0.02403 -0.02410 1.08852 D138 0.20526 0.00044 0.00006 -0.00154 -0.00165 0.20362 D139 2.21993 0.00095 0.00026 -0.00145 -0.00135 2.21858 D140 -2.00932 0.00249 -0.00002 -0.00023 -0.00037 -2.00969 D141 -1.85591 -0.00148 -0.00033 0.00593 0.00551 -1.85040 D142 0.10257 -0.00042 -0.00052 0.02453 0.02413 0.12670 D143 2.51376 0.00227 0.00035 0.02348 0.02381 2.53757 D144 2.32353 -0.00021 0.00001 -0.01714 -0.01714 2.30639 D145 -1.89383 -0.00013 0.00002 -0.01648 -0.01647 -1.91030 D146 0.20941 -0.00021 0.00001 -0.01726 -0.01726 0.19215 D147 0.85420 0.00028 -0.00008 0.02588 0.02581 0.88001 D148 2.94197 0.00010 -0.00005 0.02623 0.02618 2.96815 D149 -1.26038 -0.00002 0.00005 0.02155 0.02159 -1.23879 Item Value Threshold Converged? Maximum Force 0.056635 0.000450 NO RMS Force 0.008035 0.000300 NO Maximum Displacement 0.540767 0.001800 NO RMS Displacement 0.111997 0.001200 NO Predicted change in Energy=-4.186196D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:03:36 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.122375 14.546259 -1.220091 2 8 0 20.994945 14.299240 -2.396724 3 8 0 20.309792 13.916888 0.158198 4 8 0 19.989130 16.193180 -0.929601 5 6 0 20.657567 17.166467 -1.749735 6 1 0 20.635739 16.839821 -2.794216 7 1 0 21.693294 17.273866 -1.417851 8 6 0 19.990575 18.535221 -1.628442 9 1 0 20.530873 19.221194 -2.295650 10 8 0 18.584858 18.484950 -2.064249 11 6 0 17.781964 19.266702 -1.224612 12 1 0 17.029911 19.816193 -1.794457 13 7 0 16.995373 18.344544 -0.309474 14 6 0 17.558826 17.232129 0.218574 15 1 0 18.519396 16.847536 -0.099540 16 7 0 16.754952 16.607361 1.061599 17 6 0 15.562150 17.323952 1.044654 18 6 0 14.295478 17.087864 1.648790 19 8 0 13.902535 16.117536 2.310050 20 7 0 13.401497 18.148474 1.365866 21 1 0 12.490001 18.041368 1.797587 22 6 0 13.671108 19.232670 0.556392 23 7 0 12.693774 20.167818 0.421250 24 1 0 12.861967 20.910960 -0.240813 25 1 0 11.747621 20.012375 0.731718 26 7 0 14.818296 19.399613 -0.063308 27 6 0 15.720987 18.429852 0.198690 28 6 0 19.921071 19.165976 -0.223278 29 1 0 19.637450 18.406956 0.498621 30 6 0 18.725145 20.116047 -0.364591 31 1 0 18.276319 20.394481 0.593966 32 1 0 19.024532 21.034415 -0.879699 33 8 0 21.086018 19.763534 0.266271 34 78 0 17.430738 14.766279 1.672092 35 7 0 19.315712 15.543399 2.145907 36 7 0 15.524671 13.967802 1.285989 37 7 0 18.311286 12.873477 1.792172 38 1 0 17.714553 12.112978 1.466536 39 1 0 19.103778 12.984529 1.104707 40 1 0 18.693292 12.600542 2.698766 41 1 0 15.365718 13.047845 1.698485 42 1 0 14.823318 14.615753 1.688133 43 1 0 15.362802 13.889473 0.280171 44 1 0 19.510285 16.564096 2.131463 45 1 0 19.600326 15.263147 3.086035 46 1 0 19.983436 15.119441 1.458422 47 15 0 21.832597 18.782158 1.470605 48 8 0 22.829994 17.891854 0.799028 49 8 0 20.683195 18.223402 2.293732 50 8 0 22.534643 19.991268 2.310997 51 6 0 23.940934 20.206867 2.225094 52 1 0 24.112858 21.275177 2.050215 53 1 0 24.412275 19.923333 3.174613 54 1 0 24.383839 19.617160 1.418899 55 8 0 18.529064 14.184460 -1.566511 56 6 0 18.054355 14.554116 -2.862155 57 1 0 18.732211 14.195296 -3.642501 58 1 0 17.069073 14.093292 -2.990149 59 1 0 17.953426 15.643928 -2.947386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1115280 0.0821694 0.0639488 Leave Link 202 at Mon Dec 8 20:03:36 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4894.1378512961 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:03:36 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= 19306 NPrTT= 120500 LenC2= 15999 LenP2D= 53463. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.11D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 568 570 571 571 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:03:37 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:03:37 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.019055 0.030502 0.137309 Rot= 0.999998 0.000368 -0.001918 0.000375 Ang= 0.23 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.31416133490 Leave Link 401 at Mon Dec 8 20:03:39 2025, MaxMem= 4026531840 cpu: 38.4 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.47330615524 DIIS: error= 4.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.47330615524 IErMin= 1 ErrMin= 4.27D-03 ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.392 Goal= None Shift= 0.000 GapD= 1.392 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.73D-04 MaxDP=2.75D-02 OVMax= 3.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-04 CP: 9.99D-01 E= -2465.50787542358 Delta-E= -0.034569268337 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.50787542358 IErMin= 2 ErrMin= 5.10D-04 ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-04 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.281D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.280D-01 0.103D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=5.91D-03 DE=-3.46D-02 OVMax= 7.72D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 9.99D-01 1.04D+00 E= -2465.50745452296 Delta-E= 0.000420900623 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.50787542358 IErMin= 2 ErrMin= 5.10D-04 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 5.87D-04 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: -0.406D-01 0.643D+00 0.398D+00 Coeff-En: 0.000D+00 0.625D+00 0.375D+00 Coeff: -0.961D-02 0.629D+00 0.381D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.95D-05 MaxDP=4.71D-03 DE= 4.21D-04 OVMax= 5.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 9.99D-01 1.06D+00 4.70D-01 E= -2465.50855667686 Delta-E= -0.001102153898 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.50855667686 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 5.87D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.161D-01 0.204D+00 0.182D+00 0.629D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.161D-01 0.204D+00 0.182D+00 0.630D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=9.18D-04 DE=-1.10D-03 OVMax= 8.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 1.06D+00 4.76D-01 6.78D-01 E= -2465.50857969199 Delta-E= -0.000023015131 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.50857969199 IErMin= 5 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.463D-01 0.589D-01 0.346D+00 0.554D+00 Coeff: -0.457D-02 0.463D-01 0.589D-01 0.346D+00 0.554D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=2.42D-04 DE=-2.30D-05 OVMax= 3.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 9.99D-01 1.06D+00 4.87D-01 7.51D-01 7.00D-01 E= -2465.50858358465 Delta-E= -0.000003892667 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.50858358465 IErMin= 6 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-03 0.141D-02 0.122D-01 0.128D+00 0.324D+00 0.535D+00 Coeff: -0.738D-03 0.141D-02 0.122D-01 0.128D+00 0.324D+00 0.535D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.41D-04 DE=-3.89D-06 OVMax= 1.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 9.99D-01 1.06D+00 4.89D-01 7.68D-01 7.50D-01 CP: 5.76D-01 E= -2465.50858416919 Delta-E= -0.000000584536 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.50858416919 IErMin= 7 ErrMin= 7.90D-06 ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 7.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-04-0.471D-02 0.330D-03 0.351D-01 0.124D+00 0.304D+00 Coeff-Com: 0.541D+00 Coeff: 0.785D-04-0.471D-02 0.330D-03 0.351D-01 0.124D+00 0.304D+00 Coeff: 0.541D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.18D-05 DE=-5.85D-07 OVMax= 5.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.25D-07 CP: 9.99D-01 1.06D+00 4.89D-01 7.69D-01 7.50D-01 CP: 6.46D-01 5.84D-01 E= -2465.50858422520 Delta-E= -0.000000056010 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.50858422520 IErMin= 8 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 7.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.323D-02-0.129D-02 0.625D-02 0.374D-01 0.121D+00 Coeff-Com: 0.339D+00 0.501D+00 Coeff: 0.140D-03-0.323D-02-0.129D-02 0.625D-02 0.374D-01 0.121D+00 Coeff: 0.339D+00 0.501D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=1.85D-05 DE=-5.60D-08 OVMax= 2.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 9.99D-01 1.06D+00 4.89D-01 7.69D-01 7.57D-01 CP: 6.51D-01 6.72D-01 6.18D-01 E= -2465.50858423562 Delta-E= -0.000000010421 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.50858423562 IErMin= 9 ErrMin= 7.81D-07 ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-04-0.126D-02-0.684D-03 0.130D-03 0.826D-02 0.357D-01 Coeff-Com: 0.129D+00 0.262D+00 0.567D+00 Coeff: 0.660D-04-0.126D-02-0.684D-03 0.130D-03 0.826D-02 0.357D-01 Coeff: 0.129D+00 0.262D+00 0.567D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=5.86D-06 DE=-1.04D-08 OVMax= 6.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 9.99D-01 1.06D+00 4.89D-01 7.69D-01 7.57D-01 CP: 6.54D-01 6.80D-01 6.89D-01 7.84D-01 E= -2465.50858423632 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.50858423632 IErMin=10 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 7.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.147D-03-0.171D-03-0.120D-02-0.230D-02-0.187D-02 Coeff-Com: 0.142D-01 0.660D-01 0.353D+00 0.573D+00 Coeff: 0.143D-04-0.147D-03-0.171D-03-0.120D-02-0.230D-02-0.187D-02 Coeff: 0.142D-01 0.660D-01 0.353D+00 0.573D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=2.74D-06 DE=-7.03D-10 OVMax= 3.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 9.99D-01 1.06D+00 4.89D-01 7.69D-01 7.57D-01 CP: 6.54D-01 6.90D-01 7.01D-01 8.91D-01 7.33D-01 E= -2465.50858423627 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.50858423632 IErMin=11 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-06 0.957D-04-0.314D-05-0.744D-03-0.259D-02-0.618D-02 Coeff-Com: -0.930D-02 0.352D-02 0.137D+00 0.347D+00 0.531D+00 Coeff: -0.844D-06 0.957D-04-0.314D-05-0.744D-03-0.259D-02-0.618D-02 Coeff: -0.930D-02 0.352D-02 0.137D+00 0.347D+00 0.531D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.28D-06 DE= 5.55D-11 OVMax= 1.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.62D-09 CP: 9.99D-01 1.06D+00 4.89D-01 7.69D-01 7.58D-01 CP: 6.54D-01 6.90D-01 7.09D-01 9.08D-01 8.33D-01 CP: 7.31D-01 E= -2465.50858423630 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2465.50858423632 IErMin=12 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-05 0.755D-04 0.221D-04-0.248D-03-0.113D-02-0.323D-02 Coeff-Com: -0.741D-02-0.804D-02 0.257D-01 0.114D+00 0.321D+00 0.559D+00 Coeff: -0.244D-05 0.755D-04 0.221D-04-0.248D-03-0.113D-02-0.323D-02 Coeff: -0.741D-02-0.804D-02 0.257D-01 0.114D+00 0.321D+00 0.559D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=5.75D-07 DE=-3.00D-11 OVMax= 5.38D-07 SCF Done: E(RB3LYP) = -2465.50858424 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0386 KE= 2.373772208402D+03 PE=-1.555835150182D+04 EE= 5.824932857883D+03 Leave Link 502 at Mon Dec 8 20:04:16 2025, MaxMem= 4026531840 cpu: 896.3 elap: 37.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:04:16 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= 19306 NPrTT= 120500 LenC2= 15999 LenP2D= 53463. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:04:16 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:04:16 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:04:27 2025, MaxMem= 4026531840 cpu: 245.7 elap: 10.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-9.39782077D+00-9.07126894D-01 9.07491775D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002085858 0.000471614 -0.000274736 2 8 0.000728848 -0.000232955 0.000130304 3 8 -0.001832874 -0.001918030 0.000846855 4 8 0.000544094 -0.002575732 0.000089642 5 6 -0.003031680 0.001172912 -0.003847246 6 1 0.001377659 -0.000662670 0.000687815 7 1 0.001461678 0.000184956 0.000978074 8 6 0.003023134 0.000740507 0.002150484 9 1 -0.000521326 -0.000758710 -0.000975228 10 8 0.000991997 0.000318176 0.000305079 11 6 0.001330830 0.001970570 0.005611301 12 1 0.000204817 -0.000627795 -0.000929766 13 7 0.000889037 -0.001328737 -0.004335406 14 6 -0.000748888 -0.000045179 -0.000233626 15 1 0.001371339 0.000400382 -0.000452546 16 7 -0.004198019 -0.001178603 -0.001815852 17 6 0.000652103 0.001907637 0.001746992 18 6 -0.000018653 -0.000358851 0.000125931 19 8 0.000228322 -0.000111605 -0.000555290 20 7 -0.000137754 -0.000465230 0.000129743 21 1 -0.000045523 0.000097665 0.000180709 22 6 -0.001596841 0.000402321 -0.000018958 23 7 0.000990120 -0.000092833 0.000990001 24 1 0.000052097 -0.000125107 -0.000162415 25 1 0.000077497 -0.000322544 -0.000515651 26 7 0.000819326 -0.000403592 -0.000499929 27 6 0.000889014 0.002472985 0.001443246 28 6 -0.005410349 0.000901279 0.002400923 29 1 -0.001667854 -0.003704991 0.000173193 30 6 -0.001201711 0.003118324 0.000109653 31 1 0.001609818 -0.000080946 -0.000176372 32 1 -0.000971234 -0.000049637 -0.003071406 33 8 0.001431722 -0.004697065 -0.000073993 34 78 0.002132622 0.000894320 0.002158969 35 7 0.003327336 0.001948718 -0.001254634 36 7 -0.000668954 -0.000533042 -0.001219546 37 7 0.003130418 0.000899967 -0.000587852 38 1 0.000493784 -0.000202684 0.000399329 39 1 0.001746587 0.002544075 -0.000641703 40 1 0.000034145 0.000167372 0.000171970 41 1 0.000327876 0.000320798 -0.000066686 42 1 -0.000104283 0.001011273 0.000550528 43 1 -0.000194900 -0.000265846 0.000116656 44 1 0.000299706 0.003030256 -0.001110078 45 1 0.000076268 -0.001536485 -0.000070988 46 1 -0.002385362 -0.001620186 0.001402517 47 15 -0.005776479 0.000322278 -0.002517481 48 8 0.002022317 0.000312300 0.000033176 49 8 -0.000637851 -0.003362538 0.001601382 50 8 -0.000604749 -0.000412174 0.001048738 51 6 -0.000022206 0.000218289 -0.000208270 52 1 0.000289204 -0.000050952 -0.000251499 53 1 -0.000149854 0.000072650 0.000067914 54 1 0.000240844 -0.000131904 -0.000207885 55 8 0.001320458 0.001787265 0.000922479 56 6 -0.000350241 0.000031169 -0.000415250 57 1 0.000107388 -0.000200668 0.000051489 58 1 0.000035237 -0.000033223 -0.000211822 59 1 0.000105802 0.000370459 0.000077022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005776479 RMS 0.001538296 Leave Link 716 at Mon Dec 8 20:04:27 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 0.037395121 RMS 0.005427574 Search for a local minimum. Step number 79 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54276D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 75 77 74 78 79 DE= -5.25D-03 DEPred=-4.19D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 9.5646D-01 1.0882D+00 Trust test= 1.25D+00 RLast= 3.63D-01 DXMaxT set to 9.56D-01 ITU= 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00115 0.00124 0.00250 0.00362 Eigenvalues --- 0.00515 0.00682 0.00689 0.00779 0.01207 Eigenvalues --- 0.01355 0.01387 0.01492 0.01658 0.01710 Eigenvalues --- 0.01885 0.01910 0.02008 0.02060 0.02217 Eigenvalues --- 0.02324 0.02408 0.02607 0.02681 0.02875 Eigenvalues --- 0.03000 0.03043 0.03305 0.03368 0.03453 Eigenvalues --- 0.03631 0.03695 0.03883 0.03941 0.04237 Eigenvalues --- 0.04615 0.04810 0.04999 0.05356 0.05640 Eigenvalues --- 0.05784 0.05932 0.06384 0.06503 0.06588 Eigenvalues --- 0.06757 0.06830 0.07358 0.08400 0.08537 Eigenvalues --- 0.09675 0.09898 0.09935 0.10014 0.10225 Eigenvalues --- 0.10520 0.11144 0.11454 0.11837 0.12792 Eigenvalues --- 0.13190 0.13436 0.14044 0.14111 0.14864 Eigenvalues --- 0.15131 0.15222 0.15418 0.15649 0.15749 Eigenvalues --- 0.15845 0.15859 0.15928 0.15984 0.15988 Eigenvalues --- 0.16001 0.16013 0.16042 0.16138 0.16187 Eigenvalues --- 0.16342 0.16488 0.16704 0.16775 0.17186 Eigenvalues --- 0.17486 0.18118 0.18692 0.19443 0.20288 Eigenvalues --- 0.20545 0.21319 0.21583 0.22056 0.23568 Eigenvalues --- 0.23703 0.23999 0.24163 0.24700 0.24924 Eigenvalues --- 0.24979 0.25138 0.25319 0.25718 0.25955 Eigenvalues --- 0.26760 0.27821 0.28911 0.29186 0.30234 Eigenvalues --- 0.30977 0.32375 0.32531 0.33431 0.33500 Eigenvalues --- 0.33879 0.34146 0.34187 0.34292 0.34377 Eigenvalues --- 0.34407 0.34416 0.34486 0.34517 0.34656 Eigenvalues --- 0.34704 0.34909 0.35056 0.35144 0.35843 Eigenvalues --- 0.36088 0.36849 0.37353 0.39839 0.39976 Eigenvalues --- 0.40591 0.41419 0.42495 0.42728 0.43246 Eigenvalues --- 0.43411 0.43504 0.43632 0.43812 0.43936 Eigenvalues --- 0.44010 0.44301 0.44513 0.45070 0.46791 Eigenvalues --- 0.47581 0.49561 0.50197 0.50771 0.52251 Eigenvalues --- 0.54153 0.55389 0.58859 0.60729 0.62287 Eigenvalues --- 0.63124 0.65510 0.66856 0.69347 0.78359 Eigenvalues --- 0.81409 0.92745 0.98223 1.85261 5.58361 Eigenvalues --- 33.94782 RFO step: Lambda=-6.55552159D-03 EMin= 2.44261426D-04 Quartic linear search produced a step of 0.50027. Iteration 1 RMS(Cart)= 0.23669058 RMS(Int)= 0.00664692 Iteration 2 RMS(Cart)= 0.02134782 RMS(Int)= 0.00028437 Iteration 3 RMS(Cart)= 0.00013836 RMS(Int)= 0.00028175 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028175 ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 9.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80729 0.00036 -0.00010 0.00195 0.00186 2.80914 R2 2.88511 0.00133 -0.00128 -0.00108 -0.00236 2.88274 R3 3.17029 -0.00062 0.00444 0.00689 0.01133 3.18162 R4 3.15621 -0.00167 0.00077 -0.01372 -0.01295 3.14326 R5 2.71669 0.00291 0.00554 0.00123 0.00677 2.72345 R6 2.06846 -0.00049 -0.00013 -0.00167 -0.00179 2.06667 R7 2.06527 0.00170 -0.00193 0.00106 -0.00088 2.06439 R8 2.88645 0.00080 0.00402 0.00422 0.00824 2.89469 R9 2.07668 -0.00014 -0.00050 -0.00168 -0.00218 2.07450 R10 2.78278 -0.00700 0.00393 0.00490 0.00903 2.79180 R11 2.91359 -0.00130 -0.00268 -0.00306 -0.00561 2.90798 R12 2.64613 -0.00198 0.00493 0.00910 0.01406 2.66020 R13 2.06339 0.00003 0.00014 -0.00061 -0.00047 2.06293 R14 2.87001 -0.01089 -0.00025 -0.00849 -0.00874 2.86127 R15 2.89727 -0.00600 0.00794 -0.00695 0.00088 2.89815 R16 2.55901 -0.01221 0.00104 0.00074 0.00185 2.56086 R17 2.59765 0.00089 0.00059 0.00138 0.00199 2.59964 R18 2.04562 0.00121 0.00026 0.00321 0.00347 2.04909 R19 2.49790 -0.01315 0.00024 0.00350 0.00378 2.50168 R20 2.62975 0.00398 0.00005 -0.00213 -0.00215 2.62760 R21 3.88152 -0.00333 0.00646 0.01929 0.02573 3.90726 R22 2.68924 -0.00095 0.00037 0.00072 0.00111 2.69036 R23 2.64825 0.00758 -0.00019 0.00072 0.00050 2.64875 R24 2.33991 -0.00028 0.00014 -0.00099 -0.00085 2.33906 R25 2.67524 0.00068 0.00055 0.00015 0.00069 2.67593 R26 1.91663 0.00011 -0.00000 0.00034 0.00033 1.91697 R27 2.60715 0.00167 -0.00044 0.00016 -0.00031 2.60684 R28 2.56888 -0.00121 0.00141 -0.00044 0.00097 2.56985 R29 2.48407 0.00156 0.00041 0.00332 0.00371 2.48778 R30 1.90748 0.00002 -0.00027 -0.00036 -0.00063 1.90685 R31 1.90456 -0.00018 -0.00015 -0.00064 -0.00079 1.90377 R32 2.55213 -0.00141 0.00079 -0.00031 0.00050 2.55263 R33 2.05076 0.00314 -0.00343 0.00230 -0.00113 2.04963 R34 2.89865 0.00525 -0.00091 -0.00616 -0.00730 2.89134 R35 2.64145 -0.00615 -0.00000 -0.00672 -0.00672 2.63473 R36 2.06819 -0.00083 -0.00018 -0.00267 -0.00285 2.06534 R37 2.06868 0.00114 -0.00210 0.00106 -0.00104 2.06764 R38 3.25719 -0.00058 -0.00485 -0.01382 -0.01867 3.23852 R39 3.95560 0.00163 -0.00589 -0.01431 -0.02019 3.93541 R40 3.97280 0.00049 0.00227 0.01309 0.01535 3.98816 R41 3.95151 -0.00083 0.00207 0.00336 0.00545 3.95696 R42 1.96376 0.00305 0.00643 0.01982 0.02625 1.99001 R43 1.93029 0.00038 0.00067 0.00179 0.00246 1.93274 R44 1.98037 -0.00178 0.00278 -0.00486 -0.00207 1.97829 R45 1.92876 -0.00037 0.00030 -0.00055 -0.00024 1.92852 R46 1.95790 0.00092 -0.00092 0.00198 0.00105 1.95896 R47 1.93086 -0.00006 -0.00008 -0.00054 -0.00063 1.93023 R48 1.92760 -0.00026 -0.00015 -0.00019 -0.00035 1.92726 R49 1.99363 0.00200 0.00319 0.00720 0.01039 2.00401 R50 1.92931 0.00012 -0.00030 -0.00030 -0.00060 1.92871 R51 2.82731 0.00115 -0.00140 -0.00109 -0.00248 2.82483 R52 2.87268 0.00259 0.00434 0.00684 0.01118 2.88386 R53 3.08267 -0.00010 -0.00509 -0.00733 -0.01243 3.07025 R54 2.69345 0.00041 0.00099 0.00413 0.00512 2.69857 R55 2.07132 0.00004 -0.00047 -0.00071 -0.00118 2.07014 R56 2.07366 -0.00002 -0.00027 -0.00054 -0.00081 2.07285 R57 2.06480 0.00032 -0.00013 0.00097 0.00085 2.06564 R58 2.69952 0.00053 -0.00020 0.00393 0.00373 2.70326 R59 2.06766 0.00010 -0.00000 0.00006 0.00006 2.06772 R60 2.06968 0.00001 0.00002 -0.00044 -0.00042 2.06926 R61 2.07452 0.00035 -0.00065 -0.00069 -0.00134 2.07318 A1 2.18265 0.00011 -0.00299 -0.01500 -0.01813 2.16453 A2 1.92520 0.00115 -0.00092 -0.00271 -0.00382 1.92138 A3 1.93910 0.00075 0.00101 0.01262 0.01355 1.95265 A4 1.83187 0.00301 -0.00052 -0.00534 -0.00596 1.82591 A5 1.78754 -0.00104 -0.00474 0.01259 0.00783 1.79538 A6 1.74447 -0.00543 0.01160 0.00141 0.01294 1.75741 A7 2.12811 0.00749 0.00196 0.00131 0.00327 2.13138 A8 1.91035 0.00091 -0.00582 -0.00894 -0.01484 1.89551 A9 1.91127 0.00362 0.00589 0.00407 0.00999 1.92126 A10 1.93729 -0.00832 0.00126 0.00617 0.00741 1.94470 A11 1.91559 -0.00119 0.00617 -0.00541 0.00089 1.91648 A12 1.91185 0.00238 0.00314 0.01561 0.01880 1.93065 A13 1.87723 0.00264 -0.01057 -0.01155 -0.02206 1.85517 A14 1.87178 0.00019 0.00565 -0.01247 -0.00696 1.86482 A15 1.94202 -0.00606 0.00464 0.00719 0.01198 1.95399 A16 2.04728 0.00226 -0.00555 0.01144 0.00631 2.05359 A17 1.88700 0.00524 -0.00036 -0.00432 -0.00457 1.88243 A18 1.89666 0.00127 -0.00074 0.01399 0.01308 1.90975 A19 1.81383 -0.00239 -0.00365 -0.01629 -0.02034 1.79350 A20 1.92926 -0.00254 0.00050 -0.00472 -0.00515 1.92410 A21 1.94222 -0.00486 0.00087 -0.00023 0.00102 1.94324 A22 1.89578 -0.00431 -0.00217 -0.00442 -0.00674 1.88904 A23 1.86805 0.00830 -0.00051 -0.01289 -0.01374 1.85431 A24 1.83725 0.01695 -0.00525 0.01042 0.00500 1.84224 A25 2.02380 0.00546 -0.00065 0.00536 0.00477 2.02858 A26 1.89334 -0.02310 0.00779 0.00170 0.00956 1.90290 A27 2.11560 -0.03740 -0.00002 0.00336 0.00242 2.11802 A28 2.29860 0.03489 -0.00048 -0.00745 -0.00872 2.28988 A29 1.86772 0.00226 0.00000 0.00164 0.00124 1.86896 A30 2.14896 -0.00359 0.00013 -0.00021 -0.00031 2.14865 A31 1.96483 0.00690 0.00022 -0.00244 -0.00194 1.96289 A32 2.16415 -0.00263 -0.00012 0.00399 0.00370 2.16786 A33 1.84431 -0.00112 -0.00108 0.00068 -0.00069 1.84362 A34 1.99668 -0.02662 -0.00324 -0.01210 -0.01598 1.98070 A35 2.41461 0.02882 0.00395 0.02114 0.02516 2.43976 A36 2.30815 0.00270 -0.00218 -0.00504 -0.00737 2.30079 A37 1.89290 -0.00259 0.00142 0.00133 0.00278 1.89568 A38 2.08067 -0.00001 0.00132 0.00378 0.00509 2.08576 A39 2.26423 0.00000 -0.00030 -0.00107 -0.00140 2.26283 A40 1.93152 -0.00077 -0.00036 -0.00079 -0.00112 1.93039 A41 2.08682 0.00077 0.00055 0.00181 0.00233 2.08916 A42 1.98595 -0.00037 0.00030 0.00218 0.00244 1.98840 A43 2.19272 0.00079 -0.00031 -0.00216 -0.00251 2.19021 A44 2.10407 -0.00041 0.00019 0.00021 0.00037 2.10444 A45 2.04703 -0.00030 -0.00116 -0.00134 -0.00250 2.04453 A46 2.14951 0.00114 0.00091 0.00272 0.00362 2.15313 A47 2.08656 -0.00084 0.00025 -0.00141 -0.00117 2.08540 A48 2.03966 -0.00013 -0.00110 -0.00339 -0.00493 2.03472 A49 2.13911 -0.00017 -0.00159 -0.00391 -0.00593 2.13319 A50 2.06239 0.00013 -0.00146 -0.00186 -0.00378 2.05861 A51 1.98304 -0.00151 -0.00019 -0.00050 -0.00064 1.98240 A52 1.85382 -0.00566 -0.00089 -0.00149 -0.00220 1.85162 A53 2.20497 0.00532 0.00173 0.00460 0.00618 2.21115 A54 2.22434 0.00034 -0.00087 -0.00314 -0.00407 2.22027 A55 1.90912 -0.00215 -0.00676 0.00690 0.00054 1.90966 A56 1.77683 0.00387 0.00717 -0.01374 -0.00800 1.76883 A57 2.04487 -0.00072 0.01121 -0.00312 0.00826 2.05312 A58 1.86578 -0.00053 -0.01142 0.00805 -0.00305 1.86273 A59 1.85859 -0.00157 -0.00702 -0.00393 -0.01110 1.84749 A60 2.00123 0.00106 0.00523 0.00735 0.01277 2.01400 A61 1.76011 -0.01048 -0.00602 -0.01614 -0.02338 1.73673 A62 1.96054 0.00270 0.00714 0.01198 0.01936 1.97989 A63 1.94877 0.00291 -0.00956 -0.01365 -0.02265 1.92612 A64 1.97863 -0.00189 0.00563 -0.01246 -0.00606 1.97258 A65 1.92809 0.00822 -0.00026 0.01922 0.01843 1.94652 A66 1.88689 -0.00144 0.00244 0.00947 0.01178 1.89867 A67 1.94153 -0.01290 -0.00345 0.00826 0.00481 1.94634 A68 1.60159 -0.00630 0.00624 0.00934 0.01570 1.61729 A69 1.55835 0.00465 -0.00215 -0.00650 -0.00851 1.54984 A70 1.51462 -0.00656 -0.01231 -0.02840 -0.04038 1.47424 A71 1.61936 0.00793 0.01136 0.02703 0.03821 1.65756 A72 2.12954 0.00033 0.02275 0.03644 0.05887 2.18840 A73 1.93627 -0.00062 -0.01259 -0.02106 -0.03301 1.90326 A74 1.84948 -0.00256 0.00122 0.00254 0.00263 1.85211 A75 1.80298 0.00073 -0.01125 -0.00278 -0.01300 1.78998 A76 1.84309 0.00185 0.00101 -0.01209 -0.01256 1.83053 A77 1.89152 0.00051 -0.00215 -0.00659 -0.00893 1.88259 A78 1.99249 -0.00040 0.00375 0.00117 0.00489 1.99738 A79 1.88066 -0.00094 0.00002 -0.00701 -0.00699 1.87366 A80 1.93215 0.00069 -0.00329 0.00415 0.00087 1.93302 A81 1.87695 0.00042 0.00131 0.00567 0.00692 1.88387 A82 1.87976 -0.00014 -0.00020 -0.00046 -0.00063 1.87913 A83 1.89947 0.00041 -0.00167 -0.00372 -0.00539 1.89407 A84 1.99346 0.00097 -0.00140 0.00475 0.00326 1.99672 A85 1.75547 -0.00216 -0.00311 -0.01268 -0.01574 1.73973 A86 2.03817 -0.00091 0.00205 0.00190 0.00397 2.04215 A87 1.88589 0.00139 0.00219 0.00789 0.01017 1.89606 A88 1.87870 -0.00104 -0.00084 -0.00374 -0.00459 1.87410 A89 1.90257 0.00209 0.00130 0.00233 0.00361 1.90618 A90 1.89012 -0.00038 0.00375 0.01303 0.01664 1.90676 A91 1.83394 0.00364 -0.00961 0.00362 -0.00602 1.82792 A92 1.69548 -0.00068 0.00575 -0.00202 0.00363 1.69910 A93 2.12749 -0.00102 -0.00221 -0.00103 -0.00326 2.12423 A94 1.96645 -0.00143 0.00754 0.00105 0.00845 1.97490 A95 1.89535 0.00035 -0.00428 -0.01337 -0.01767 1.87768 A96 2.10098 -0.00099 0.00232 -0.00575 -0.00343 2.09755 A97 1.88789 0.00045 -0.00084 0.00201 0.00117 1.88906 A98 1.90982 -0.00029 -0.00076 -0.00249 -0.00325 1.90656 A99 1.94204 0.00012 -0.00110 -0.00214 -0.00325 1.93879 A100 1.89918 -0.00002 0.00104 0.00171 0.00275 1.90194 A101 1.92274 -0.00029 0.00105 -0.00089 0.00016 1.92290 A102 1.90169 0.00002 0.00065 0.00184 0.00249 1.90417 A103 2.03653 -0.00094 0.00308 0.00482 0.00790 2.04443 A104 1.93491 -0.00035 0.00034 -0.00361 -0.00328 1.93163 A105 1.87137 0.00037 -0.00172 0.00075 -0.00097 1.87040 A106 1.93677 -0.00017 0.00125 -0.00002 0.00123 1.93800 A107 1.91346 -0.00010 0.00086 -0.00042 0.00044 1.91391 A108 1.90408 0.00014 0.00081 0.00164 0.00245 1.90653 A109 1.90278 0.00011 -0.00162 0.00171 0.00009 1.90287 A110 3.17771 0.01258 0.00921 0.02053 0.02969 3.20740 A111 3.13397 0.00137 -0.00094 -0.00137 -0.00217 3.13180 A112 2.88627 -0.00149 -0.00957 -0.00679 -0.01625 2.87002 A113 3.09822 0.00157 -0.01187 -0.00488 -0.01649 3.08173 D1 -0.00058 0.00132 -0.01182 0.03075 0.01887 0.01829 D2 2.39264 0.00487 -0.01698 0.00425 -0.01265 2.37998 D3 -2.04338 0.00276 -0.01838 0.01676 -0.00164 -2.04501 D4 -0.69198 0.00041 -0.00462 0.04276 0.03805 -0.65394 D5 -3.05999 0.00054 0.00226 0.04328 0.04555 -3.01443 D6 1.34040 -0.00080 0.00061 0.04530 0.04599 1.38638 D7 0.65880 -0.00045 0.00621 0.01418 0.02042 0.67922 D8 -1.44189 -0.00178 -0.00143 0.02383 0.02241 -1.41948 D9 2.77125 -0.00222 0.00711 0.03174 0.03880 2.81005 D10 -3.11665 0.00263 0.01776 0.01364 0.03128 -3.08537 D11 -1.05630 0.00570 0.02322 0.00488 0.02817 -1.02814 D12 1.02834 -0.00077 0.01799 -0.00275 0.01517 1.04351 D13 -1.00509 -0.00001 0.01337 0.01676 0.03012 -0.97497 D14 1.05526 0.00305 0.01884 0.00799 0.02700 1.08226 D15 3.13990 -0.00342 0.01361 0.00036 0.01400 -3.12928 D16 1.07605 0.00143 0.01642 0.01227 0.02859 1.10465 D17 3.13640 0.00450 0.02188 0.00351 0.02548 -3.12131 D18 -1.06214 -0.00197 0.01665 -0.00412 0.01248 -1.04966 D19 2.44797 -0.00011 -0.01021 0.03522 0.02473 2.47270 D20 -1.78407 -0.00015 -0.00097 0.02155 0.02028 -1.76379 D21 0.22917 0.00239 -0.00373 0.02778 0.02357 0.25274 D22 -0.75226 0.00359 -0.01337 -0.06278 -0.07623 -0.82849 D23 -2.72194 0.00318 -0.00140 -0.06796 -0.06927 -2.79122 D24 1.36390 -0.00077 -0.02002 -0.06468 -0.08468 1.27921 D25 -2.87761 0.00068 -0.01633 -0.06576 -0.08233 -2.95995 D26 1.43589 0.00027 -0.00436 -0.07095 -0.07537 1.36051 D27 -0.76146 -0.00368 -0.02298 -0.06767 -0.09079 -0.85224 D28 1.39917 -0.00466 -0.01381 -0.05892 -0.07268 1.32650 D29 -0.57051 -0.00508 -0.00183 -0.06410 -0.06571 -0.63622 D30 -2.76785 -0.00903 -0.02046 -0.06082 -0.08113 -2.84898 D31 2.44165 0.01138 0.00438 0.01660 0.02112 2.46277 D32 -1.82689 0.02663 -0.00279 0.02647 0.02374 -1.80315 D33 0.21409 0.00171 0.00497 0.01930 0.02428 0.23837 D34 0.68263 0.00636 -0.00766 -0.06206 -0.07007 0.61256 D35 -2.52067 0.00021 -0.02406 -0.12137 -0.14561 -2.66628 D36 2.76432 0.00767 -0.01061 -0.05892 -0.06958 2.69474 D37 -0.43898 0.00151 -0.02702 -0.11823 -0.14512 -0.58410 D38 -1.34208 0.01127 -0.01008 -0.04534 -0.05529 -1.39737 D39 1.73780 0.00512 -0.02649 -0.10465 -0.13083 1.60697 D40 -0.56580 -0.00164 -0.00311 -0.05904 -0.06170 -0.62750 D41 -2.67794 0.00555 -0.00955 -0.04039 -0.04948 -2.72742 D42 1.48212 0.00336 -0.01101 -0.05138 -0.06197 1.42015 D43 -2.74466 -0.00581 -0.00339 -0.05216 -0.05538 -2.80004 D44 1.42639 0.00139 -0.00983 -0.03352 -0.04316 1.38323 D45 -0.69674 -0.00081 -0.01129 -0.04451 -0.05564 -0.75238 D46 1.47679 -0.01416 -0.00193 -0.07020 -0.07205 1.40473 D47 -0.63535 -0.00697 -0.00838 -0.05155 -0.05983 -0.69519 D48 -2.75848 -0.00917 -0.00983 -0.06255 -0.07232 -2.83080 D49 -0.18389 0.00057 -0.01879 -0.03789 -0.05711 -0.24100 D50 3.06367 -0.00614 -0.02107 -0.05170 -0.07315 2.99052 D51 3.00587 0.00391 -0.00598 0.00873 0.00262 3.00849 D52 -0.02976 -0.00281 -0.00826 -0.00509 -0.01342 -0.04317 D53 -3.08607 0.00694 0.01839 0.05504 0.07318 -3.01289 D54 0.04460 0.00645 0.01473 0.05221 0.06668 0.11129 D55 0.00034 0.00015 0.00372 0.00210 0.00582 0.00616 D56 3.13101 -0.00034 0.00006 -0.00072 -0.00067 3.13034 D57 0.04591 0.00408 0.00909 0.00586 0.01503 0.06095 D58 2.98427 0.01267 0.00839 0.04424 0.05192 3.03619 D59 -2.98864 -0.00265 0.00676 -0.00780 -0.00092 -2.98956 D60 -0.05029 0.00595 0.00607 0.03059 0.03597 -0.01432 D61 3.03733 -0.00169 0.00361 -0.00269 0.00085 3.03817 D62 -0.04403 -0.00361 -0.00641 -0.00440 -0.01091 -0.05495 D63 0.17596 -0.00090 0.00626 -0.04788 -0.04192 0.13403 D64 -2.90541 -0.00282 -0.00376 -0.04958 -0.05368 -2.95909 D65 0.86347 0.00000 0.02080 -0.02430 -0.00406 0.85940 D66 -2.31811 0.00122 0.00968 -0.02848 -0.01886 -2.33697 D67 -2.57487 0.00275 0.01835 0.02545 0.04311 -2.53176 D68 0.52674 0.00398 0.00723 0.02127 0.02831 0.55505 D69 -2.02211 -0.00068 0.01223 -0.03081 -0.01838 -2.04049 D70 -0.07153 -0.00059 0.01033 -0.02918 -0.01883 -0.09037 D71 1.95035 -0.00393 0.00645 -0.04266 -0.03617 1.91418 D72 0.66467 0.00036 0.00680 0.01815 0.02545 0.69012 D73 2.61525 0.00044 0.00490 0.01979 0.02499 2.64024 D74 -1.64605 -0.00289 0.00102 0.00630 0.00766 -1.63839 D75 -0.07325 -0.00175 -0.00897 -0.00416 -0.01313 -0.08639 D76 3.10701 -0.00205 -0.00539 -0.00250 -0.00785 3.09916 D77 3.00287 0.00028 0.00190 -0.00242 -0.00045 3.00242 D78 -0.10005 -0.00002 0.00548 -0.00076 0.00483 -0.09522 D79 0.02696 0.00206 0.00163 0.00140 0.00311 0.03007 D80 -3.10355 0.00252 0.00533 0.00420 0.00957 -3.09399 D81 -3.06356 0.00031 -0.00668 0.00030 -0.00647 -3.07002 D82 0.08911 0.00077 -0.00297 0.00310 -0.00001 0.08910 D83 -3.11202 0.00013 0.00041 0.00644 0.00684 -3.10519 D84 0.06130 -0.00037 -0.00526 -0.00198 -0.00725 0.05405 D85 0.06376 -0.00012 0.00359 0.00798 0.01160 0.07536 D86 -3.04610 -0.00062 -0.00207 -0.00045 -0.00248 -3.04858 D87 -3.12118 0.00043 0.00175 0.00568 0.00741 -3.11378 D88 0.00647 0.00033 0.00166 0.00232 0.00395 0.01042 D89 0.05413 -0.00010 -0.00428 -0.00331 -0.00757 0.04655 D90 -3.10141 -0.00020 -0.00436 -0.00666 -0.01103 -3.11244 D91 -3.04096 0.00011 0.00242 0.00138 0.00373 -3.03722 D92 -0.21277 -0.00051 -0.01373 -0.03212 -0.04578 -0.25854 D93 0.11405 0.00020 0.00250 0.00458 0.00701 0.12106 D94 2.94224 -0.00043 -0.01365 -0.02892 -0.04250 2.89974 D95 -0.03198 0.00031 0.00168 0.00005 0.00174 -0.03024 D96 3.09537 0.00022 0.00159 -0.00338 -0.00180 3.09357 D97 3.13873 -0.00020 0.00346 0.00073 0.00426 -3.14019 D98 -0.01607 -0.00082 -0.00096 -0.00266 -0.00354 -0.01961 D99 0.67818 0.00238 0.00380 0.07671 0.08045 0.75863 D100 2.77745 -0.00172 0.01128 0.07515 0.08644 2.86389 D101 -1.38487 0.00113 0.01816 0.09282 0.11125 -1.27362 D102 -1.32374 0.00329 0.01237 0.07201 0.08438 -1.23936 D103 0.77553 -0.00081 0.01986 0.07045 0.09036 0.86589 D104 2.89640 0.00205 0.02673 0.08812 0.11518 3.01157 D105 2.90395 0.00498 0.02586 0.06714 0.09286 2.99682 D106 -1.27996 0.00088 0.03334 0.06558 0.09885 -1.18111 D107 0.84090 0.00374 0.04022 0.08325 0.12366 0.96457 D108 -1.83799 0.00509 -0.01020 -0.10104 -0.11157 -1.94956 D109 0.30435 0.00052 -0.01693 -0.09724 -0.11417 0.19018 D110 2.36392 -0.00059 -0.03289 -0.08564 -0.11819 2.24573 D111 1.60500 0.00409 0.04087 0.01790 0.05868 1.66368 D112 -0.69386 0.00313 0.04778 0.00815 0.05593 -0.63794 D113 -2.64002 0.00211 0.05264 0.02218 0.07491 -2.56510 D114 0.13989 0.00065 0.02075 -0.01427 0.00629 0.14618 D115 2.26906 0.00138 0.01181 -0.00819 0.00346 2.27252 D116 -1.96468 0.00018 0.00325 -0.02553 -0.02227 -1.98695 D117 3.02475 -0.00131 0.01064 -0.02211 -0.01219 3.01257 D118 -1.12927 -0.00058 0.00170 -0.01602 -0.01501 -1.14428 D119 0.92018 -0.00179 -0.00686 -0.03336 -0.04074 0.87944 D120 -2.72100 -0.00059 0.01477 0.00183 0.01742 -2.70359 D121 -0.65144 -0.00045 0.01491 0.00357 0.01940 -0.63205 D122 1.43144 -0.00072 0.01273 -0.00180 0.01179 1.44323 D123 -0.60732 0.00050 0.00106 0.00550 0.00650 -0.60082 D124 1.46224 0.00064 0.00119 0.00724 0.00848 1.47072 D125 -2.73806 0.00037 -0.00099 0.00186 0.00087 -2.73719 D126 1.43952 -0.00026 -0.00796 -0.01276 -0.02088 1.41864 D127 -2.77410 -0.00012 -0.00782 -0.01102 -0.01890 -2.79300 D128 -0.69122 -0.00040 -0.01000 -0.01639 -0.02651 -0.71773 D129 -2.88251 -0.00038 -0.01248 0.01255 -0.00021 -2.88272 D130 -0.79906 -0.00075 -0.00851 0.01554 0.00665 -0.79241 D131 1.27619 -0.00043 -0.01244 0.00914 -0.00360 1.27259 D132 0.51441 0.00111 -0.00291 0.01933 0.01604 0.53045 D133 2.59786 0.00074 0.00106 0.02233 0.02290 2.62076 D134 -1.61007 0.00106 -0.00287 0.01593 0.01264 -1.59743 D135 -2.98135 0.00171 -0.01270 -0.01347 -0.02632 -3.00768 D136 -0.96639 0.00248 -0.01255 -0.00965 -0.02227 -0.98866 D137 1.08852 0.00314 -0.01205 -0.01438 -0.02651 1.06202 D138 0.20362 0.00014 -0.00082 -0.00859 -0.00984 0.19378 D139 2.21858 0.00091 -0.00068 -0.00476 -0.00578 2.21280 D140 -2.00969 0.00157 -0.00018 -0.00950 -0.01002 -2.01971 D141 -1.85040 0.00173 0.00276 -0.01608 -0.01341 -1.86381 D142 0.12670 0.00050 0.01207 -0.00206 0.01010 0.13680 D143 2.53757 -0.00203 0.01191 -0.01593 -0.00403 2.53354 D144 2.30639 -0.00026 -0.00857 -0.01328 -0.02185 2.28454 D145 -1.91030 -0.00018 -0.00824 -0.01146 -0.01971 -1.93000 D146 0.19215 -0.00026 -0.00863 -0.01217 -0.02080 0.17135 D147 0.88001 0.00003 0.01291 -0.02539 -0.01248 0.86753 D148 2.96815 -0.00007 0.01310 -0.02750 -0.01440 2.95375 D149 -1.23879 0.00020 0.01080 -0.02499 -0.01419 -1.25297 Item Value Threshold Converged? Maximum Force 0.037395 0.000450 NO RMS Force 0.005428 0.000300 NO Maximum Displacement 1.120720 0.001800 NO RMS Displacement 0.249093 0.001200 NO Predicted change in Energy=-5.463832D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:04:27 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.201181 14.481420 -1.331571 2 8 0 21.177013 14.270722 -2.432998 3 8 0 20.346530 13.882094 0.063699 4 8 0 19.976670 16.128618 -1.065170 5 6 0 20.651305 17.130854 -1.850929 6 1 0 20.683925 16.795029 -2.891216 7 1 0 21.667277 17.278911 -1.477726 8 6 0 19.952073 18.489583 -1.744410 9 1 0 20.488489 19.176621 -2.411761 10 8 0 18.546853 18.424535 -2.195755 11 6 0 17.734299 19.230873 -1.376464 12 1 0 16.972799 19.750792 -1.960851 13 7 0 16.972814 18.328022 -0.429071 14 6 0 17.530953 17.198509 0.070040 15 1 0 18.439047 16.760343 -0.328900 16 7 0 16.788629 16.642078 1.014430 17 6 0 15.634133 17.413636 1.086758 18 6 0 14.429066 17.252000 1.827395 19 8 0 14.066717 16.316041 2.551811 20 7 0 13.557093 18.345353 1.605101 21 1 0 12.694170 18.297986 2.136285 22 6 0 13.793616 19.395933 0.742952 23 7 0 12.852244 20.375684 0.685910 24 1 0 12.986926 21.091123 -0.012811 25 1 0 11.926801 20.254166 1.064997 26 7 0 14.878549 19.495975 0.004018 27 6 0 15.758452 18.489379 0.196834 28 6 0 19.831332 19.123339 -0.347344 29 1 0 19.469980 18.380511 0.355524 30 6 0 18.687964 20.116460 -0.565108 31 1 0 18.253984 20.480262 0.369670 32 1 0 19.010207 20.975196 -1.161671 33 8 0 20.986379 19.656989 0.222733 34 78 0 17.509398 14.814575 1.659274 35 7 0 19.437290 15.557551 1.920315 36 7 0 15.549979 14.042928 1.520698 37 7 0 18.435756 12.939659 1.764667 38 1 0 17.821762 12.153725 1.551516 39 1 0 19.138796 13.043646 0.977562 40 1 0 18.929907 12.714795 2.628922 41 1 0 15.412673 13.151102 1.997430 42 1 0 14.912954 14.737300 1.952737 43 1 0 15.278677 13.917309 0.543997 44 1 0 19.714198 16.571430 1.854525 45 1 0 19.773083 15.295191 2.850077 46 1 0 20.035190 15.069125 1.213287 47 15 0 21.498653 18.742251 1.578377 48 8 0 22.534067 17.755370 1.144196 49 8 0 20.206315 18.301490 2.259909 50 8 0 22.112685 19.974700 2.440757 51 6 0 23.526739 20.125315 2.571199 52 1 0 23.783828 21.164215 2.337422 53 1 0 23.819215 19.909789 3.606189 54 1 0 24.058168 19.445341 1.900328 55 8 0 18.662607 14.027404 -1.771299 56 6 0 18.261005 14.300988 -3.116738 57 1 0 19.015055 13.944611 -3.825013 58 1 0 17.317302 13.772083 -3.286211 59 1 0 18.101127 15.375587 -3.269266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1055731 0.0869268 0.0668985 Leave Link 202 at Mon Dec 8 20:04:27 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4907.3198354404 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:04:27 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= 19306 NPrTT= 120500 LenC2= 16091 LenP2D= 53595. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.17D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 573 572 572 572 573 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:04:28 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:04:28 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.079878 -0.064341 -0.038818 Rot= 0.999999 -0.000936 -0.000308 -0.001261 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30316695786 Leave Link 401 at Mon Dec 8 20:04:29 2025, MaxMem= 4026531840 cpu: 38.3 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.37013230078 DIIS: error= 5.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.37013230078 IErMin= 1 ErrMin= 5.37D-03 ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 9.08D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.335 Goal= None Shift= 0.000 GapD= 1.335 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.58D-04 MaxDP=3.90D-02 OVMax= 5.52D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.57D-04 CP: 9.98D-01 E= -2465.50711207358 Delta-E= -0.136979772807 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.50711207358 IErMin= 2 ErrMin= 2.23D-03 ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 9.08D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: -0.212D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.102D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.87D-02 DE=-1.37D-01 OVMax= 1.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-04 CP: 9.97D-01 1.05D+00 E= -2465.50597323581 Delta-E= 0.001138837771 Rises=F Damp=F DIIS: error= 4.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.50711207358 IErMin= 2 ErrMin= 2.23D-03 ErrMax= 4.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-03 BMatP= 2.43D-03 IDIUse=3 WtCom= 1.30D-01 WtEn= 8.70D-01 Coeff-Com: -0.364D-01 0.626D+00 0.410D+00 Coeff-En: 0.000D+00 0.594D+00 0.406D+00 Coeff: -0.474D-02 0.598D+00 0.407D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.16D-02 DE= 1.14D-03 OVMax= 1.24D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.77D-05 CP: 9.97D-01 1.07D+00 4.67D-01 E= -2465.50980793309 Delta-E= -0.003834697275 Rises=F Damp=F DIIS: error= 8.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.50980793309 IErMin= 4 ErrMin= 8.04D-04 ErrMax= 8.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.43D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: -0.155D-01 0.216D+00 0.221D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.214D+00 0.219D+00 0.583D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=2.25D-03 DE=-3.83D-03 OVMax= 3.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 9.97D-01 1.07D+00 5.14D-01 6.66D-01 E= -2465.50995805381 Delta-E= -0.000150120722 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.50995805381 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.362D-02 0.330D-01 0.696D-01 0.358D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.127D+00 0.873D+00 Coeff: -0.361D-02 0.329D-01 0.694D-01 0.358D+00 0.544D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=6.35D-04 DE=-1.50D-04 OVMax= 1.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.03D-06 CP: 9.97D-01 1.08D+00 5.16D-01 7.62D-01 7.13D-01 E= -2465.50998719244 Delta-E= -0.000029138625 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.50998719244 IErMin= 6 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03-0.612D-02 0.149D-01 0.140D+00 0.308D+00 0.543D+00 Coeff: -0.371D-03-0.612D-02 0.149D-01 0.140D+00 0.308D+00 0.543D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=2.60D-04 DE=-2.91D-05 OVMax= 6.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 9.97D-01 1.08D+00 5.23D-01 7.79D-01 7.45D-01 CP: 5.78D-01 E= -2465.50998993967 Delta-E= -0.000002747232 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.50998993967 IErMin= 7 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.794D-02 0.142D-02 0.488D-01 0.134D+00 0.346D+00 Coeff-Com: 0.477D+00 Coeff: 0.163D-03-0.794D-02 0.142D-02 0.488D-01 0.134D+00 0.346D+00 Coeff: 0.477D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=9.05D-05 DE=-2.75D-06 OVMax= 2.83D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 9.97D-01 1.08D+00 5.23D-01 7.83D-01 7.47D-01 CP: 6.60D-01 6.06D-01 E= -2465.50999046734 Delta-E= -0.000000527672 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.50999046734 IErMin= 8 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 6.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.418D-02-0.131D-02 0.100D-01 0.387D-01 0.133D+00 Coeff-Com: 0.288D+00 0.536D+00 Coeff: 0.159D-03-0.418D-02-0.131D-02 0.100D-01 0.387D-01 0.133D+00 Coeff: 0.288D+00 0.536D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=2.82D-05 DE=-5.28D-07 OVMax= 7.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 9.97D-01 1.08D+00 5.23D-01 7.83D-01 7.55D-01 CP: 6.72D-01 6.91D-01 7.10D-01 E= -2465.50999052452 Delta-E= -0.000000057179 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.50999052452 IErMin= 9 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 6.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-04-0.126D-02-0.849D-03-0.519D-03 0.440D-02 0.281D-01 Coeff-Com: 0.936D-01 0.277D+00 0.599D+00 Coeff: 0.658D-04-0.126D-02-0.849D-03-0.519D-03 0.440D-02 0.281D-01 Coeff: 0.936D-01 0.277D+00 0.599D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.29D-05 DE=-5.72D-08 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 9.97D-01 1.08D+00 5.23D-01 7.83D-01 7.57D-01 CP: 6.78D-01 7.02D-01 7.91D-01 8.38D-01 E= -2465.50999052883 Delta-E= -0.000000004308 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.50999052883 IErMin=10 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-05 0.958D-04-0.271D-03-0.260D-02-0.568D-02-0.111D-01 Coeff-Com: -0.198D-02 0.622D-01 0.389D+00 0.571D+00 Coeff: 0.947D-05 0.958D-04-0.271D-03-0.260D-02-0.568D-02-0.111D-01 Coeff: -0.198D-02 0.622D-01 0.389D+00 0.571D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=6.76D-06 DE=-4.31D-09 OVMax= 8.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 9.97D-01 1.08D+00 5.23D-01 7.84D-01 7.57D-01 CP: 6.79D-01 7.14D-01 8.17D-01 9.36D-01 6.82D-01 E= -2465.50999053057 Delta-E= -0.000000001746 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.50999053057 IErMin=11 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-05 0.208D-03-0.419D-04-0.135D-02-0.363D-02-0.944D-02 Coeff-Com: -0.120D-01 0.635D-03 0.143D+00 0.314D+00 0.568D+00 Coeff: -0.239D-05 0.208D-03-0.419D-04-0.135D-02-0.363D-02-0.944D-02 Coeff: -0.120D-01 0.635D-03 0.143D+00 0.314D+00 0.568D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.37D-06 DE=-1.75D-09 OVMax= 3.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 9.97D-01 1.08D+00 5.23D-01 7.84D-01 7.57D-01 CP: 6.79D-01 7.16D-01 8.24D-01 9.59D-01 7.65D-01 CP: 7.76D-01 E= -2465.50999053058 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.50999053058 IErMin=12 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.929D-04 0.116D-04-0.358D-03-0.113D-02-0.337D-02 Coeff-Com: -0.572D-02-0.745D-02 0.250D-01 0.923D-01 0.307D+00 0.594D+00 Coeff: -0.226D-05 0.929D-04 0.116D-04-0.358D-03-0.113D-02-0.337D-02 Coeff: -0.572D-02-0.745D-02 0.250D-01 0.923D-01 0.307D+00 0.594D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.22D-06 DE=-8.19D-12 OVMax= 1.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 9.97D-01 1.08D+00 5.23D-01 7.84D-01 7.57D-01 CP: 6.80D-01 7.17D-01 8.25D-01 9.70D-01 7.73D-01 CP: 8.41D-01 7.55D-01 E= -2465.50999053062 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.50999053062 IErMin=13 ErrMin= 5.47D-08 ErrMax= 5.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-06 0.224D-04 0.104D-04-0.234D-04-0.147D-03-0.606D-03 Coeff-Com: -0.152D-02-0.400D-02-0.424D-02 0.110D-01 0.938D-01 0.316D+00 Coeff-Com: 0.590D+00 Coeff: -0.875D-06 0.224D-04 0.104D-04-0.234D-04-0.147D-03-0.606D-03 Coeff: -0.152D-02-0.400D-02-0.424D-02 0.110D-01 0.938D-01 0.316D+00 Coeff: 0.590D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=5.09D-07 DE=-4.00D-11 OVMax= 5.49D-07 SCF Done: E(RB3LYP) = -2465.50999053 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0386 KE= 2.373814453396D+03 PE=-1.558489616737D+04 EE= 5.838251888006D+03 Leave Link 502 at Mon Dec 8 20:05:10 2025, MaxMem= 4026531840 cpu: 978.1 elap: 40.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:05:10 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= 19306 NPrTT= 120500 LenC2= 16091 LenP2D= 53595. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:05:11 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:05:11 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:05:21 2025, MaxMem= 4026531840 cpu: 246.4 elap: 10.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.65041894D+00-5.83100150D-01 8.34824207D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001083532 0.002338717 -0.006006792 2 8 -0.001043282 0.000507766 -0.000200401 3 8 -0.000720818 -0.005350677 -0.001983480 4 8 0.001135642 -0.001111750 -0.000188781 5 6 -0.006639489 -0.000353861 -0.001556420 6 1 0.001820021 0.001504503 -0.000180859 7 1 0.002280911 -0.001788545 0.001030763 8 6 -0.001026814 -0.002658542 0.001125600 9 1 0.000432826 0.000071175 -0.000844440 10 8 0.001614075 0.000949847 0.000422698 11 6 0.002809318 -0.000128505 0.003655185 12 1 0.000849425 -0.000473537 -0.001540172 13 7 -0.001177810 -0.000271706 -0.004320146 14 6 -0.001838933 -0.001610936 0.001132677 15 1 0.000343454 0.001087137 0.000789441 16 7 -0.001837724 -0.003148832 -0.004623764 17 6 0.001469388 0.001652640 0.002667211 18 6 0.000064414 -0.000718775 -0.000940779 19 8 0.000418084 -0.000150794 -0.000219495 20 7 0.000541990 -0.000539282 -0.000153449 21 1 0.000148472 0.000131650 0.000047148 22 6 0.000040676 0.000492699 -0.000715104 23 7 0.001277107 0.000328384 0.000949221 24 1 -0.000061796 0.000110322 -0.000521799 25 1 -0.000521903 -0.000321898 -0.000334912 26 7 -0.000851172 -0.000591353 0.000051667 27 6 0.001611277 0.001296469 0.003958836 28 6 -0.002618799 0.001107473 -0.000182970 29 1 -0.003358017 -0.002861649 -0.001586806 30 6 -0.003889878 0.000276709 0.000412526 31 1 0.000125252 -0.000208986 0.000045403 32 1 0.000391637 0.000634747 -0.001660136 33 8 0.004465791 -0.002294243 -0.000303966 34 78 0.002216314 0.003919142 0.001058960 35 7 0.008379250 0.004704687 0.001128625 36 7 -0.000591102 -0.000237531 -0.001389311 37 7 -0.002088833 0.000381089 -0.002821110 38 1 0.000297736 -0.000261706 0.000295966 39 1 0.002923467 0.000700213 0.003412437 40 1 0.000842193 0.000948872 -0.000005843 41 1 0.000265134 0.000552663 0.000141720 42 1 0.000168133 0.000351252 0.000333753 43 1 -0.000522111 -0.000337186 0.000170520 44 1 -0.011534022 0.004048972 0.005214649 45 1 -0.000666070 -0.000246186 -0.000109892 46 1 -0.001599701 -0.003228501 0.002606820 47 15 -0.005713862 0.003717411 -0.001272038 48 8 0.001055087 -0.000682014 0.000011665 49 8 0.003601163 -0.007062312 -0.000599586 50 8 0.003229509 0.001394180 0.002032037 51 6 -0.000702627 -0.000004460 -0.000402559 52 1 0.000335013 0.000111708 -0.000140679 53 1 -0.000026748 0.000172977 0.000024845 54 1 0.000344466 0.000157774 0.000221457 55 8 0.001877204 0.002872147 0.001253617 56 6 0.000209058 -0.001008657 0.000093786 57 1 0.000053497 0.000136450 0.000005838 58 1 0.000289731 0.000198748 0.000246473 59 1 0.000021263 0.000793903 0.000264143 ------------------------------------------------------------------- Cartesian Forces: Max 0.011534022 RMS 0.002196195 Leave Link 716 at Mon Dec 8 20:05:21 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 0.028120560 RMS 0.006566830 Search for a local minimum. Step number 80 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65668D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 79 80 DE= -1.41D-03 DEPred=-5.46D-03 R= 2.57D-01 Trust test= 2.57D-01 RLast= 6.22D-01 DXMaxT set to 9.56D-01 ITU= 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00121 0.00124 0.00257 0.00419 Eigenvalues --- 0.00504 0.00675 0.00694 0.00811 0.01276 Eigenvalues --- 0.01328 0.01420 0.01553 0.01672 0.01725 Eigenvalues --- 0.01879 0.01945 0.01995 0.02096 0.02222 Eigenvalues --- 0.02274 0.02393 0.02439 0.02679 0.02855 Eigenvalues --- 0.02923 0.02966 0.03257 0.03376 0.03510 Eigenvalues --- 0.03632 0.03707 0.03897 0.04183 0.04243 Eigenvalues --- 0.04717 0.04900 0.05005 0.05261 0.05723 Eigenvalues --- 0.05857 0.05962 0.06264 0.06459 0.06626 Eigenvalues --- 0.06747 0.07110 0.07367 0.08316 0.08532 Eigenvalues --- 0.09369 0.09905 0.09946 0.10228 0.10309 Eigenvalues --- 0.10692 0.11179 0.11496 0.11783 0.12743 Eigenvalues --- 0.13054 0.13333 0.13969 0.14453 0.15073 Eigenvalues --- 0.15135 0.15195 0.15485 0.15671 0.15798 Eigenvalues --- 0.15853 0.15913 0.15941 0.15984 0.15991 Eigenvalues --- 0.16003 0.16032 0.16073 0.16178 0.16286 Eigenvalues --- 0.16394 0.16457 0.16697 0.17152 0.17309 Eigenvalues --- 0.17474 0.18251 0.19235 0.20105 0.20346 Eigenvalues --- 0.20523 0.21381 0.21634 0.22101 0.23544 Eigenvalues --- 0.23738 0.24067 0.24147 0.24585 0.24932 Eigenvalues --- 0.24979 0.25126 0.25264 0.25539 0.26232 Eigenvalues --- 0.26311 0.27841 0.28852 0.29078 0.29843 Eigenvalues --- 0.31407 0.31978 0.32810 0.33301 0.33480 Eigenvalues --- 0.33871 0.34128 0.34192 0.34300 0.34372 Eigenvalues --- 0.34408 0.34436 0.34482 0.34529 0.34655 Eigenvalues --- 0.34706 0.34887 0.35069 0.35331 0.35833 Eigenvalues --- 0.36283 0.36868 0.37335 0.39609 0.40117 Eigenvalues --- 0.41398 0.41446 0.42543 0.42852 0.43252 Eigenvalues --- 0.43415 0.43505 0.43626 0.43850 0.43949 Eigenvalues --- 0.44054 0.44301 0.44548 0.44988 0.46908 Eigenvalues --- 0.47733 0.49572 0.50063 0.51006 0.52271 Eigenvalues --- 0.54159 0.56002 0.58677 0.60534 0.62356 Eigenvalues --- 0.62934 0.65512 0.66846 0.67929 0.75123 Eigenvalues --- 0.79548 0.89062 1.00597 1.86347 4.99981 Eigenvalues --- 33.69746 RFO step: Lambda=-1.35011959D-02 EMin= 4.30537641D-04 Quartic linear search produced a step of -0.37988. Iteration 1 RMS(Cart)= 0.16405890 RMS(Int)= 0.01352209 Iteration 2 RMS(Cart)= 0.04554964 RMS(Int)= 0.00093146 Iteration 3 RMS(Cart)= 0.00201497 RMS(Int)= 0.00025973 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00025972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025972 ITry= 1 IFail=0 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 9.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80914 -0.00061 -0.00070 0.00339 0.00269 2.81183 R2 2.88274 0.00022 0.00090 -0.00283 -0.00194 2.88081 R3 3.18162 0.00076 -0.00430 0.01957 0.01527 3.19688 R4 3.14326 -0.00358 0.00492 -0.01975 -0.01483 3.12843 R5 2.72345 -0.00448 -0.00257 0.01262 0.01005 2.73350 R6 2.06667 -0.00024 0.00068 -0.00545 -0.00477 2.06190 R7 2.06439 0.00223 0.00033 0.00461 0.00494 2.06933 R8 2.89469 0.00178 -0.00313 0.01699 0.01386 2.90854 R9 2.07450 0.00077 0.00083 -0.00180 -0.00097 2.07353 R10 2.79180 -0.01245 -0.00343 -0.00500 -0.00831 2.78350 R11 2.90798 0.00244 0.00213 -0.01735 -0.01540 2.89258 R12 2.66020 -0.00278 -0.00534 0.00713 0.00191 2.66211 R13 2.06293 0.00001 0.00018 0.00116 0.00134 2.06426 R14 2.86127 0.00064 0.00332 -0.01631 -0.01299 2.84827 R15 2.89815 -0.00340 -0.00033 0.00986 0.00937 2.90753 R16 2.56086 -0.00083 -0.00070 0.00319 0.00249 2.56335 R17 2.59964 -0.00020 -0.00076 0.00347 0.00272 2.60236 R18 2.04909 -0.00044 -0.00132 0.00252 0.00120 2.05030 R19 2.50168 0.00542 -0.00144 0.00997 0.00851 2.51020 R20 2.62760 -0.00415 0.00082 -0.00751 -0.00670 2.62090 R21 3.90726 -0.00790 -0.00978 0.03264 0.02281 3.93006 R22 2.69036 -0.00123 -0.00042 0.00041 0.00000 2.69036 R23 2.64875 -0.00403 -0.00019 -0.00486 -0.00504 2.64371 R24 2.33906 -0.00014 0.00032 -0.00161 -0.00128 2.33778 R25 2.67593 -0.00042 -0.00026 0.00282 0.00256 2.67849 R26 1.91697 -0.00011 -0.00013 0.00008 -0.00005 1.91692 R27 2.60684 -0.00004 0.00012 -0.00073 -0.00062 2.60622 R28 2.56985 -0.00040 -0.00037 0.00274 0.00238 2.57223 R29 2.48778 -0.00138 -0.00141 0.00273 0.00131 2.48909 R30 1.90685 0.00043 0.00024 -0.00090 -0.00066 1.90618 R31 1.90377 0.00039 0.00030 -0.00149 -0.00119 1.90258 R32 2.55263 -0.00011 -0.00019 0.00150 0.00131 2.55394 R33 2.04963 0.00205 0.00043 -0.00260 -0.00217 2.04746 R34 2.89134 0.01633 0.00277 0.02146 0.02433 2.91567 R35 2.63473 0.00356 0.00255 0.00572 0.00828 2.64301 R36 2.06534 -0.00008 0.00108 -0.00660 -0.00552 2.05982 R37 2.06764 0.00152 0.00040 0.00143 0.00182 2.06946 R38 3.23852 0.00171 0.00709 -0.03514 -0.02805 3.21047 R39 3.93541 -0.00201 0.00767 -0.04007 -0.03240 3.90300 R40 3.98816 0.00054 -0.00583 0.02721 0.02138 4.00954 R41 3.95696 -0.00029 -0.00207 0.00109 -0.00093 3.95603 R42 1.99001 0.00054 -0.00997 0.05077 0.04080 2.03082 R43 1.93274 -0.00026 -0.00093 0.00414 0.00321 1.93595 R44 1.97829 -0.00117 0.00079 -0.02194 -0.02115 1.95714 R45 1.92852 -0.00045 0.00009 -0.00178 -0.00169 1.92683 R46 1.95896 0.00027 -0.00040 0.00073 0.00033 1.95928 R47 1.93023 0.00002 0.00024 -0.00064 -0.00040 1.92983 R48 1.92726 -0.00004 0.00013 -0.00136 -0.00123 1.92603 R49 2.00401 -0.00053 -0.00395 0.02865 0.02470 2.02872 R50 1.92871 0.00019 0.00023 0.00119 0.00142 1.93013 R51 2.82483 0.00118 0.00094 -0.00345 -0.00251 2.82232 R52 2.88386 -0.00128 -0.00425 0.02534 0.02109 2.90495 R53 3.07025 0.00351 0.00472 -0.02691 -0.02219 3.04806 R54 2.69857 -0.00003 -0.00195 0.00974 0.00779 2.70636 R55 2.07014 0.00021 0.00045 -0.00309 -0.00264 2.06750 R56 2.07285 -0.00002 0.00031 -0.00229 -0.00198 2.07086 R57 2.06564 -0.00007 -0.00032 0.00065 0.00033 2.06597 R58 2.70326 -0.00071 -0.00142 0.00604 0.00462 2.70788 R59 2.06772 -0.00001 -0.00002 -0.00139 -0.00141 2.06630 R60 2.06926 -0.00038 0.00016 -0.00171 -0.00155 2.06771 R61 2.07318 0.00074 0.00051 0.00079 0.00130 2.07448 A1 2.16453 -0.00105 0.00689 -0.01386 -0.00720 2.15733 A2 1.92138 -0.00096 0.00145 -0.01306 -0.01151 1.90987 A3 1.95265 0.00066 -0.00515 0.02309 0.01778 1.97043 A4 1.82591 0.01129 0.00226 -0.00281 -0.00045 1.82546 A5 1.79538 -0.00256 -0.00297 0.02106 0.01796 1.81334 A6 1.75741 -0.00887 -0.00492 -0.01525 -0.02011 1.73730 A7 2.13138 -0.02812 -0.00124 0.01769 0.01645 2.14783 A8 1.89551 -0.00959 0.00564 -0.00277 0.00311 1.89862 A9 1.92126 -0.00485 -0.00380 -0.00742 -0.01184 1.90942 A10 1.94470 0.02366 -0.00282 -0.02100 -0.02403 1.92067 A11 1.91648 0.00104 -0.00034 0.01776 0.01742 1.93390 A12 1.93065 -0.01286 -0.00714 0.03859 0.03151 1.96216 A13 1.85517 0.00273 0.00838 -0.02484 -0.01693 1.83824 A14 1.86482 -0.01146 0.00264 0.01130 0.01413 1.87895 A15 1.95399 -0.01321 -0.00455 0.01527 0.01017 1.96416 A16 2.05359 0.02812 -0.00240 -0.03508 -0.03736 2.01623 A17 1.88243 0.00834 0.00174 -0.00163 0.00005 1.88247 A18 1.90975 -0.00546 -0.00497 0.03081 0.02605 1.93580 A19 1.79350 -0.00670 0.00773 -0.01873 -0.01132 1.78218 A20 1.92410 0.01067 0.00196 0.02268 0.02459 1.94869 A21 1.94324 -0.01316 -0.00039 -0.01259 -0.01318 1.93006 A22 1.88904 0.02641 0.00256 0.01337 0.01642 1.90546 A23 1.85431 -0.00297 0.00522 0.00460 0.00953 1.86384 A24 1.84224 0.00022 -0.00190 0.00881 0.00687 1.84911 A25 2.02858 0.01516 -0.00181 -0.00276 -0.00426 2.02432 A26 1.90290 -0.02440 -0.00363 -0.01030 -0.01413 1.88877 A27 2.11802 0.00993 -0.00092 -0.01058 -0.01157 2.10645 A28 2.28988 -0.00879 0.00331 0.00577 0.00882 2.29870 A29 1.86896 -0.00184 -0.00047 -0.00374 -0.00450 1.86446 A30 2.14865 0.00078 0.00012 -0.00136 -0.00161 2.14704 A31 1.96289 -0.00119 0.00074 -0.00131 -0.00109 1.96180 A32 2.16786 0.00111 -0.00141 0.00759 0.00582 2.17368 A33 1.84362 -0.00042 0.00026 -0.00484 -0.00513 1.83849 A34 1.98070 -0.00860 0.00607 -0.01647 -0.01065 1.97005 A35 2.43976 0.00945 -0.00956 0.02995 0.02099 2.46075 A36 2.30079 -0.00114 0.00280 -0.01361 -0.01099 2.28979 A37 1.89568 0.00031 -0.00106 0.00548 0.00405 1.89973 A38 2.08576 0.00109 -0.00193 0.00992 0.00788 2.09364 A39 2.26283 -0.00044 0.00053 -0.00023 0.00028 2.26311 A40 1.93039 -0.00034 0.00043 -0.00428 -0.00381 1.92659 A41 2.08916 0.00083 -0.00089 0.00432 0.00341 2.09257 A42 1.98840 0.00019 -0.00093 0.00449 0.00351 1.99190 A43 2.19021 -0.00029 0.00095 -0.00288 -0.00197 2.18825 A44 2.10444 0.00011 -0.00014 -0.00122 -0.00141 2.10303 A45 2.04453 0.00082 0.00095 -0.00249 -0.00153 2.04299 A46 2.15313 -0.00061 -0.00137 0.00523 0.00384 2.15697 A47 2.08540 -0.00022 0.00044 -0.00282 -0.00237 2.08303 A48 2.03472 -0.00010 0.00187 -0.00968 -0.00817 2.02655 A49 2.13319 -0.00014 0.00225 -0.01060 -0.00871 2.12448 A50 2.05861 0.00000 0.00144 -0.00411 -0.00308 2.05553 A51 1.98240 0.00050 0.00024 -0.00174 -0.00151 1.98089 A52 1.85162 0.00255 0.00084 0.00020 0.00093 1.85255 A53 2.21115 -0.00222 -0.00235 0.00486 0.00256 2.21370 A54 2.22027 -0.00027 0.00154 -0.00516 -0.00355 2.21672 A55 1.90966 0.00100 -0.00020 -0.04030 -0.04070 1.86896 A56 1.76883 -0.00135 0.00304 0.03833 0.04151 1.81034 A57 2.05312 -0.00488 -0.00314 -0.00738 -0.01089 2.04223 A58 1.86273 0.00291 0.00116 -0.00999 -0.00830 1.85444 A59 1.84749 0.00110 0.00422 0.00814 0.01197 1.85946 A60 2.01400 0.00189 -0.00485 0.00722 0.00222 2.01622 A61 1.73673 -0.00611 0.00888 -0.01480 -0.00641 1.73032 A62 1.97989 -0.00181 -0.00735 0.01354 0.00663 1.98652 A63 1.92612 0.00502 0.00861 -0.04724 -0.03866 1.88746 A64 1.97258 0.00732 0.00230 -0.00568 -0.00367 1.96891 A65 1.94652 -0.00388 -0.00700 0.02317 0.01645 1.96297 A66 1.89867 -0.00081 -0.00448 0.02638 0.02169 1.92036 A67 1.94634 0.00884 -0.00183 0.05026 0.04843 1.99477 A68 1.61729 -0.01719 -0.00596 0.00402 -0.00182 1.61547 A69 1.54984 0.00886 0.00323 -0.00700 -0.00362 1.54621 A70 1.47424 0.00792 0.01534 -0.06236 -0.04652 1.42771 A71 1.65756 0.00197 -0.01451 0.07359 0.05864 1.71621 A72 2.18840 -0.01428 -0.02236 0.05489 0.03242 2.22082 A73 1.90326 0.00203 0.01254 -0.05213 -0.03970 1.86356 A74 1.85211 0.00098 -0.00100 -0.01149 -0.01289 1.83922 A75 1.78998 0.00577 0.00494 -0.01961 -0.01457 1.77541 A76 1.83053 0.00826 0.00477 0.02605 0.03054 1.86107 A77 1.88259 -0.00164 0.00339 -0.00048 0.00243 1.88502 A78 1.99738 -0.00094 -0.00186 0.00980 0.00792 2.00530 A79 1.87366 -0.00001 0.00266 -0.01607 -0.01338 1.86028 A80 1.93302 0.00081 -0.00033 0.00107 0.00072 1.93374 A81 1.88387 0.00083 -0.00263 0.01158 0.00898 1.89285 A82 1.87913 -0.00121 0.00024 -0.00428 -0.00407 1.87506 A83 1.89407 0.00062 0.00205 -0.00224 -0.00017 1.89390 A84 1.99672 -0.00023 -0.00124 0.01007 0.00872 2.00544 A85 1.73973 0.00219 0.00598 -0.02810 -0.02217 1.71756 A86 2.04215 -0.00128 -0.00151 -0.00304 -0.00445 2.03770 A87 1.89606 0.00075 -0.00386 0.02113 0.01759 1.91365 A88 1.87410 -0.00004 0.00175 -0.00757 -0.00579 1.86831 A89 1.90618 -0.00119 -0.00137 0.00974 0.00797 1.91415 A90 1.90676 -0.00308 -0.00632 0.02722 0.02071 1.92747 A91 1.82792 0.00717 0.00229 0.02758 0.02986 1.85778 A92 1.69910 0.00055 -0.00138 0.01760 0.01616 1.71526 A93 2.12423 -0.00547 0.00124 -0.02547 -0.02497 2.09926 A94 1.97490 -0.00156 -0.00321 0.00346 -0.00022 1.97467 A95 1.87768 0.00422 0.00671 -0.03669 -0.03040 1.84729 A96 2.09755 0.00106 0.00130 0.00216 0.00346 2.10101 A97 1.88906 0.00029 -0.00045 -0.00042 -0.00087 1.88819 A98 1.90656 -0.00018 0.00124 -0.00851 -0.00727 1.89929 A99 1.93879 0.00062 0.00123 -0.00197 -0.00074 1.93805 A100 1.90194 -0.00019 -0.00105 0.00670 0.00565 1.90759 A101 1.92290 -0.00037 -0.00006 0.00093 0.00087 1.92376 A102 1.90417 -0.00017 -0.00094 0.00332 0.00237 1.90654 A103 2.04443 -0.00121 -0.00300 0.01644 0.01344 2.05787 A104 1.93163 0.00020 0.00124 -0.00616 -0.00493 1.92670 A105 1.87040 -0.00012 0.00037 -0.00040 -0.00003 1.87036 A106 1.93800 -0.00065 -0.00047 -0.00677 -0.00725 1.93075 A107 1.91391 0.00024 -0.00017 0.00633 0.00616 1.92007 A108 1.90653 0.00012 -0.00093 0.00645 0.00550 1.91203 A109 1.90287 0.00022 -0.00004 0.00064 0.00059 1.90346 A110 3.20740 0.01084 -0.01128 0.06659 0.05502 3.26242 A111 3.13180 0.00989 0.00083 0.01123 0.01212 3.14392 A112 2.87002 -0.00071 0.00617 -0.02821 -0.02216 2.84786 A113 3.08173 -0.00420 0.00626 -0.02320 -0.01688 3.06485 D1 0.01829 -0.00359 -0.00717 0.04211 0.03500 0.05329 D2 2.37998 0.00318 0.00481 0.01225 0.01706 2.39705 D3 -2.04501 0.00063 0.00062 0.02900 0.02955 -2.01546 D4 -0.65394 0.00059 -0.01445 0.03560 0.02143 -0.63251 D5 -3.01443 0.00353 -0.01730 0.01993 0.00237 -3.01206 D6 1.38638 -0.00509 -0.01747 0.02178 0.00429 1.39067 D7 0.67922 -0.00818 -0.00776 -0.03807 -0.04590 0.63332 D8 -1.41948 -0.00059 -0.00851 -0.05362 -0.06195 -1.48142 D9 2.81005 -0.01553 -0.01474 -0.00513 -0.01999 2.79006 D10 -3.08537 0.01033 -0.01188 0.01503 0.00332 -3.08205 D11 -1.02814 0.00606 -0.01070 0.02851 0.01813 -1.01001 D12 1.04351 0.00717 -0.00576 -0.01053 -0.01612 1.02739 D13 -0.97497 0.00533 -0.01144 0.02372 0.01215 -0.96282 D14 1.08226 0.00106 -0.01026 0.03720 0.02696 1.10922 D15 -3.12928 0.00217 -0.00532 -0.00184 -0.00728 -3.13656 D16 1.10465 0.00120 -0.01086 0.05128 0.04021 1.14486 D17 -3.12131 -0.00308 -0.00968 0.06475 0.05502 -3.06629 D18 -1.04966 -0.00197 -0.00474 0.02571 0.02078 -1.02888 D19 2.47270 0.02789 -0.00939 -0.05001 -0.05952 2.41318 D20 -1.76379 0.01156 -0.00770 -0.02852 -0.03624 -1.80003 D21 0.25274 0.00567 -0.00895 -0.00321 -0.01219 0.24055 D22 -0.82849 0.00190 0.02896 0.02720 0.05556 -0.77293 D23 -2.79122 -0.00110 0.02631 0.03522 0.06154 -2.72967 D24 1.27921 0.00067 0.03217 -0.00023 0.03182 1.31103 D25 -2.95995 0.00103 0.03128 0.01217 0.04312 -2.91683 D26 1.36051 -0.00197 0.02863 0.02019 0.04910 1.40962 D27 -0.85224 -0.00020 0.03449 -0.01526 0.01937 -0.83287 D28 1.32650 -0.00293 0.02761 0.01060 0.03809 1.36459 D29 -0.63622 -0.00593 0.02496 0.01863 0.04407 -0.59215 D30 -2.84898 -0.00416 0.03082 -0.01682 0.01434 -2.83464 D31 2.46277 0.00863 -0.00802 -0.02621 -0.03474 2.42803 D32 -1.80315 0.01723 -0.00902 -0.01463 -0.02415 -1.82730 D33 0.23837 0.00037 -0.00922 -0.01762 -0.02736 0.21101 D34 0.61256 0.02177 0.02662 0.03076 0.05725 0.66981 D35 -2.66628 0.01422 0.05531 -0.06202 -0.00686 -2.67314 D36 2.69474 0.01983 0.02643 0.02750 0.05394 2.74868 D37 -0.58410 0.01228 0.05513 -0.06527 -0.01017 -0.59427 D38 -1.39737 0.02396 0.02100 0.02358 0.04476 -1.35262 D39 1.60697 0.01641 0.04970 -0.06920 -0.01936 1.58762 D40 -0.62750 -0.00167 0.02344 0.04389 0.06668 -0.56082 D41 -2.72742 -0.00582 0.01880 0.05340 0.07191 -2.65550 D42 1.42015 -0.00723 0.02354 0.04470 0.06792 1.48808 D43 -2.80004 0.00748 0.02104 0.05865 0.07933 -2.72071 D44 1.38323 0.00333 0.01639 0.06816 0.08456 1.46779 D45 -0.75238 0.00192 0.02114 0.05946 0.08057 -0.67181 D46 1.40473 0.01550 0.02737 0.05683 0.08380 1.48853 D47 -0.69519 0.01135 0.02273 0.06634 0.08903 -0.60615 D48 -2.83080 0.00993 0.02747 0.05765 0.08504 -2.74576 D49 -0.24100 -0.00126 0.02170 -0.06308 -0.04107 -0.28207 D50 2.99052 -0.00962 0.02779 -0.12172 -0.09339 2.89713 D51 3.00849 0.00543 -0.00100 0.00902 0.00766 3.01616 D52 -0.04317 -0.00293 0.00510 -0.04963 -0.04466 -0.08783 D53 -3.01289 0.00271 -0.02780 0.09563 0.06820 -2.94469 D54 0.11129 0.00616 -0.02533 0.08956 0.06453 0.17582 D55 0.00616 -0.00320 -0.00221 0.01225 0.01008 0.01624 D56 3.13034 0.00024 0.00025 0.00618 0.00641 3.13675 D57 0.06095 0.00790 -0.00571 0.06495 0.05947 0.12042 D58 3.03619 0.01103 -0.01972 0.10597 0.08598 3.12217 D59 -2.98956 -0.00054 0.00035 0.00609 0.00666 -2.98290 D60 -0.01432 0.00258 -0.01366 0.04711 0.03317 0.01886 D61 3.03817 -0.00313 -0.00032 -0.00908 -0.00977 3.02841 D62 -0.05495 -0.00970 0.00415 -0.05506 -0.05117 -0.10612 D63 0.13403 -0.00403 0.01593 -0.05790 -0.04176 0.09228 D64 -2.95909 -0.01060 0.02039 -0.10388 -0.08317 -3.04225 D65 0.85940 0.01217 0.00154 0.02035 0.02146 0.88086 D66 -2.33697 0.00550 0.00717 -0.00381 0.00292 -2.33406 D67 -2.53176 0.01403 -0.01638 0.07325 0.05582 -2.47594 D68 0.55505 0.00737 -0.01075 0.04909 0.03728 0.59233 D69 -2.04049 0.00173 0.00698 -0.00652 0.00065 -2.03984 D70 -0.09037 0.00311 0.00715 -0.00381 0.00291 -0.08746 D71 1.91418 -0.00050 0.01374 -0.03789 -0.02394 1.89024 D72 0.69012 0.00607 -0.00967 0.05176 0.04315 0.73327 D73 2.64024 0.00746 -0.00949 0.05447 0.04540 2.68564 D74 -1.63839 0.00384 -0.00291 0.02039 0.01855 -1.61984 D75 -0.08639 -0.00492 0.00499 -0.04089 -0.03587 -0.12226 D76 3.09916 -0.00618 0.00298 -0.03575 -0.03272 3.06643 D77 3.00242 0.00221 0.00017 0.00899 0.00920 3.01162 D78 -0.09522 0.00095 -0.00183 0.01413 0.01234 -0.08287 D79 0.03007 0.00808 -0.00118 0.02649 0.02558 0.05565 D80 -3.09399 0.00464 -0.00363 0.03246 0.02918 -3.06481 D81 -3.07002 0.00253 0.00246 -0.01213 -0.00978 -3.07981 D82 0.08910 -0.00092 0.00000 -0.00615 -0.00619 0.08291 D83 -3.10519 0.00009 -0.00260 0.00976 0.00720 -3.09799 D84 0.05405 -0.00082 0.00275 -0.01583 -0.01305 0.04100 D85 0.07536 -0.00099 -0.00441 0.01442 0.01006 0.08542 D86 -3.04858 -0.00190 0.00094 -0.01117 -0.01020 -3.05878 D87 -3.11378 0.00046 -0.00281 0.01202 0.00920 -3.10458 D88 0.01042 0.00036 -0.00150 0.00712 0.00562 0.01604 D89 0.04655 -0.00051 0.00288 -0.01521 -0.01230 0.03426 D90 -3.11244 -0.00061 0.00419 -0.02010 -0.01587 -3.12831 D91 -3.03722 0.00022 -0.00142 0.01103 0.00955 -3.02768 D92 -0.25854 -0.00051 0.01739 -0.06497 -0.04750 -0.30604 D93 0.12106 0.00032 -0.00266 0.01564 0.01290 0.13396 D94 2.89974 -0.00041 0.01615 -0.06036 -0.04415 2.85559 D95 -0.03024 -0.00013 -0.00066 0.00319 0.00254 -0.02770 D96 3.09357 -0.00022 0.00068 -0.00181 -0.00111 3.09246 D97 -3.14019 -0.00372 -0.00162 0.00399 0.00243 -3.13776 D98 -0.01961 0.00046 0.00134 -0.00325 -0.00192 -0.02153 D99 0.75863 0.00640 -0.03056 -0.02841 -0.05951 0.69912 D100 2.86389 0.00393 -0.03284 -0.02381 -0.05714 2.80675 D101 -1.27362 0.00536 -0.04226 0.02437 -0.01817 -1.29179 D102 -1.23936 0.00483 -0.03205 0.00348 -0.02880 -1.26816 D103 0.86589 0.00235 -0.03433 0.00808 -0.02642 0.83947 D104 3.01157 0.00378 -0.04375 0.05626 0.01255 3.02412 D105 2.99682 0.00035 -0.03528 -0.00403 -0.03933 2.95749 D106 -1.18111 -0.00213 -0.03755 0.00057 -0.03696 -1.21807 D107 0.96457 -0.00070 -0.04698 0.04875 0.00202 0.96658 D108 -1.94956 0.00697 0.04238 0.11823 0.16071 -1.78884 D109 0.19018 0.00589 0.04337 0.06687 0.11000 0.30018 D110 2.24573 0.01135 0.04490 0.06414 0.10919 2.35491 D111 1.66368 0.00395 -0.02229 0.23131 0.20904 1.87272 D112 -0.63794 0.00780 -0.02125 0.22562 0.20432 -0.43361 D113 -2.56510 0.00145 -0.02846 0.25224 0.22381 -2.34130 D114 0.14618 0.00226 -0.00239 0.07374 0.07178 0.21796 D115 2.27252 0.00089 -0.00132 0.03626 0.03492 2.30744 D116 -1.98695 0.00047 0.00846 0.00416 0.01293 -1.97402 D117 3.01257 0.00085 0.00463 0.04047 0.04475 3.05732 D118 -1.14428 -0.00052 0.00570 0.00299 0.00790 -1.13638 D119 0.87944 -0.00093 0.01548 -0.02911 -0.01410 0.86534 D120 -2.70359 0.00358 -0.00662 0.06238 0.05584 -2.64775 D121 -0.63205 0.00240 -0.00737 0.06463 0.05734 -0.57471 D122 1.44323 0.00136 -0.00448 0.05205 0.04758 1.49081 D123 -0.60082 -0.00077 -0.00247 0.01069 0.00834 -0.59247 D124 1.47072 -0.00195 -0.00322 0.01294 0.00984 1.48057 D125 -2.73719 -0.00299 -0.00033 0.00036 0.00009 -2.73710 D126 1.41864 0.00126 0.00793 -0.01955 -0.01147 1.40717 D127 -2.79300 0.00008 0.00718 -0.01730 -0.00997 -2.80298 D128 -0.71773 -0.00096 0.01007 -0.02988 -0.01973 -0.73746 D129 -2.88272 -0.00130 0.00008 -0.02955 -0.02969 -2.91241 D130 -0.79241 -0.00084 -0.00253 -0.02015 -0.02292 -0.81533 D131 1.27259 0.00035 0.00137 -0.03188 -0.03067 1.24192 D132 0.53045 -0.00059 -0.00609 -0.00134 -0.00752 0.52292 D133 2.62076 -0.00013 -0.00870 0.00805 -0.00076 2.61999 D134 -1.59743 0.00106 -0.00480 -0.00367 -0.00851 -1.60594 D135 -3.00768 -0.00582 0.01000 -0.04450 -0.03496 -3.04264 D136 -0.98866 -0.00375 0.00846 -0.03210 -0.02390 -1.01256 D137 1.06202 -0.00432 0.01007 -0.04032 -0.03073 1.03129 D138 0.19378 -0.00162 0.00374 -0.02129 -0.01808 0.17570 D139 2.21280 0.00045 0.00220 -0.00889 -0.00702 2.20577 D140 -2.01971 -0.00012 0.00381 -0.01712 -0.01384 -2.03356 D141 -1.86381 0.00433 0.00509 -0.01641 -0.01147 -1.87528 D142 0.13680 0.00058 -0.00384 0.02508 0.02087 0.15767 D143 2.53354 -0.00459 0.00153 -0.04392 -0.04187 2.49167 D144 2.28454 -0.00015 0.00830 -0.01839 -0.01009 2.27445 D145 -1.93000 -0.00032 0.00749 -0.01539 -0.00791 -1.93791 D146 0.17135 -0.00026 0.00790 -0.01805 -0.01015 0.16121 D147 0.86753 -0.00018 0.00474 0.00553 0.01028 0.87781 D148 2.95375 0.00016 0.00547 0.00944 0.01491 2.96865 D149 -1.25297 -0.00002 0.00539 0.00614 0.01153 -1.24145 Item Value Threshold Converged? Maximum Force 0.028121 0.000450 NO RMS Force 0.006567 0.000300 NO Maximum Displacement 1.281054 0.001800 NO RMS Displacement 0.198247 0.001200 NO Predicted change in Energy=-1.116342D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:05:21 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.003603 14.457531 -1.344470 2 8 0 21.001684 14.175317 -2.411334 3 8 0 20.079848 13.868388 0.059478 4 8 0 19.898007 16.128218 -1.100411 5 6 0 20.636543 17.089285 -1.889905 6 1 0 20.691553 16.730509 -2.918873 7 1 0 21.639047 17.213615 -1.467242 8 6 0 19.976520 18.475838 -1.786085 9 1 0 20.528844 19.157520 -2.445053 10 8 0 18.569979 18.465755 -2.223305 11 6 0 17.755290 19.237058 -1.371313 12 1 0 17.030419 19.813127 -1.950933 13 7 0 16.946185 18.316975 -0.493491 14 6 0 17.491287 17.179453 0.005423 15 1 0 18.405041 16.742009 -0.382981 16 7 0 16.757901 16.651280 0.978902 17 6 0 15.594605 17.405708 1.012414 18 6 0 14.392391 17.242654 1.757365 19 8 0 14.036168 16.309604 2.487391 20 7 0 13.516019 18.332165 1.525089 21 1 0 12.655453 18.293592 2.060742 22 6 0 13.757493 19.381426 0.663230 23 7 0 12.816251 20.362896 0.603677 24 1 0 12.955731 21.069538 -0.102507 25 1 0 11.880328 20.220325 0.946275 26 7 0 14.845769 19.485190 -0.071495 27 6 0 15.725763 18.478217 0.123767 28 6 0 19.869025 19.050829 -0.371579 29 1 0 19.527329 18.249484 0.272620 30 6 0 18.699954 20.052748 -0.471568 31 1 0 18.274533 20.304063 0.500019 32 1 0 18.976707 20.966729 -1.007584 33 8 0 21.042889 19.549835 0.202161 34 78 0 17.561443 14.886119 1.729689 35 7 0 19.424570 15.737664 1.993180 36 7 0 15.627664 14.020074 1.618725 37 7 0 18.674764 13.121492 1.900299 38 1 0 18.148111 12.264291 1.737114 39 1 0 19.356290 13.286634 1.087426 40 1 0 19.198801 12.990511 2.767163 41 1 0 15.524092 13.136034 2.116116 42 1 0 14.971139 14.707974 2.031932 43 1 0 15.358256 13.857861 0.647129 44 1 0 19.674290 16.782031 1.950357 45 1 0 19.732567 15.488560 2.937958 46 1 0 20.044491 15.256691 1.317172 47 15 0 21.757749 18.514485 1.343789 48 8 0 22.999310 17.900286 0.785359 49 8 0 20.630088 17.623585 1.889467 50 8 0 22.052605 19.605747 2.494377 51 6 0 23.391950 20.042384 2.752339 52 1 0 23.397251 21.136320 2.768851 53 1 0 23.704681 19.663901 3.732057 54 1 0 24.079625 19.672629 1.987084 55 8 0 18.447926 14.150902 -1.820389 56 6 0 18.092389 14.440732 -3.177936 57 1 0 18.816518 13.994454 -3.865021 58 1 0 17.100040 14.013152 -3.350167 59 1 0 18.049124 15.525121 -3.343239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1086710 0.0855636 0.0681167 Leave Link 202 at Mon Dec 8 20:05:21 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4929.5349335169 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:05:21 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= 19306 NPrTT= 120500 LenC2= 16125 LenP2D= 53878. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.15D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:05:22 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:05:22 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.393304 0.428367 0.664371 Rot= 0.999949 0.003382 -0.006945 0.006538 Ang= 1.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.25428067089 Leave Link 401 at Mon Dec 8 20:05:23 2025, MaxMem= 4026531840 cpu: 38.5 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.19697189107 DIIS: error= 1.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.19697189107 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.77D-03 MaxDP=1.76D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.75D-03 CP: 9.81D-01 E= -2463.98472652559 Delta-E= 1.212245365479 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.16D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2465.19697189107 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 3.16D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D+00 BMatP= 1.80D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D+00 0.669D-01 Coeff: 0.933D+00 0.669D-01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=1.01D-01 DE= 1.21D+00 OVMax= 1.90D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-03 CP: 9.95D-01 2.22D-01 E= -2465.43645901828 Delta-E= -1.451732492690 Rises=F Damp=F DIIS: error= 7.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.43645901828 IErMin= 3 ErrMin= 7.41D-03 ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.40D-02 BMatP= 1.80D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-01 0.124D+00 0.828D+00 Coeff: 0.486D-01 0.124D+00 0.828D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.38D-04 MaxDP=4.71D-02 DE=-1.45D+00 OVMax= 4.16D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.23D-04 CP: 9.93D-01 3.18D-01 8.68D-01 E= -2465.46465751336 Delta-E= -0.028198495083 Rises=F Damp=F DIIS: error= 4.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.46465751336 IErMin= 4 ErrMin= 4.94D-03 ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-02 BMatP= 5.40D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.687D-01 0.511D+00 0.447D+00 Coeff: -0.259D-01 0.687D-01 0.511D+00 0.447D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=2.16D-02 DE=-2.82D-02 OVMax= 2.32D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.93D-01 3.24D-01 9.06D-01 5.07D-01 E= -2465.47986054225 Delta-E= -0.015203028891 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.47986054225 IErMin= 5 ErrMin= 6.04D-04 ErrMax= 6.04D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.78D-04 BMatP= 1.99D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.145D-01 0.147D+00 0.204D+00 0.646D+00 Coeff: -0.109D-01 0.145D-01 0.147D+00 0.204D+00 0.646D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=4.24D-03 DE=-1.52D-02 OVMax= 3.75D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.59D-05 CP: 9.93D-01 3.22D-01 9.11D-01 5.48D-01 7.28D-01 E= -2465.48034914958 Delta-E= -0.000488607329 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.48034914958 IErMin= 6 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-04 BMatP= 7.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.161D-02 0.374D-01 0.768D-01 0.384D+00 0.503D+00 Coeff: -0.323D-02 0.161D-02 0.374D-01 0.768D-01 0.384D+00 0.503D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.31D-03 DE=-4.89D-04 OVMax= 2.87D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 9.93D-01 3.21D-01 9.12D-01 5.48D-01 7.80D-01 CP: 5.93D-01 E= -2465.48047507162 Delta-E= -0.000125922032 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.48047507162 IErMin= 7 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-05 BMatP= 1.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02-0.221D-03 0.894D-02 0.268D-01 0.164D+00 0.285D+00 Coeff-Com: 0.517D+00 Coeff: -0.105D-02-0.221D-03 0.894D-02 0.268D-01 0.164D+00 0.285D+00 Coeff: 0.517D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=6.03D-04 DE=-1.26D-04 OVMax= 1.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.13D-06 CP: 9.93D-01 3.21D-01 9.12D-01 5.52D-01 7.90D-01 CP: 6.25D-01 6.16D-01 E= -2465.48048437029 Delta-E= -0.000009298670 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.48048437029 IErMin= 8 ErrMin= 3.68D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-06 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03-0.409D-03 0.596D-03 0.719D-02 0.558D-01 0.121D+00 Coeff-Com: 0.340D+00 0.477D+00 Coeff: -0.255D-03-0.409D-03 0.596D-03 0.719D-02 0.558D-01 0.121D+00 Coeff: 0.340D+00 0.477D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=2.52D-04 DE=-9.30D-06 OVMax= 5.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 9.93D-01 3.21D-01 9.12D-01 5.52D-01 7.91D-01 CP: 6.28D-01 7.28D-01 6.87D-01 E= -2465.48048658827 Delta-E= -0.000002217981 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.48048658827 IErMin= 9 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04-0.222D-03-0.852D-03 0.756D-03 0.118D-01 0.344D-01 Coeff-Com: 0.130D+00 0.281D+00 0.543D+00 Coeff: -0.203D-04-0.222D-03-0.852D-03 0.756D-03 0.118D-01 0.344D-01 Coeff: 0.130D+00 0.281D+00 0.543D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.18D-04 DE=-2.22D-06 OVMax= 1.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.23D-07 CP: 9.93D-01 3.21D-01 9.13D-01 5.52D-01 7.92D-01 CP: 6.36D-01 7.38D-01 7.63D-01 7.62D-01 E= -2465.48048680873 Delta-E= -0.000000220466 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.48048680873 IErMin=10 ErrMin= 4.03D-06 ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-08 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-04-0.355D-04-0.498D-03-0.828D-03-0.341D-02-0.287D-02 Coeff-Com: 0.599D-02 0.574D-01 0.252D+00 0.692D+00 Coeff: 0.267D-04-0.355D-04-0.498D-03-0.828D-03-0.341D-02-0.287D-02 Coeff: 0.599D-02 0.574D-01 0.252D+00 0.692D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=8.00D-05 DE=-2.20D-07 OVMax= 7.72D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 9.93D-01 3.21D-01 9.13D-01 5.52D-01 7.92D-01 CP: 6.37D-01 7.48D-01 7.90D-01 8.74D-01 9.22D-01 E= -2465.48048683187 Delta-E= -0.000000023133 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.48048683187 IErMin=11 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04 0.159D-04-0.154D-03-0.635D-03-0.402D-02-0.745D-02 Coeff-Com: -0.179D-01-0.104D-01 0.678D-01 0.419D+00 0.554D+00 Coeff: 0.196D-04 0.159D-04-0.154D-03-0.635D-03-0.402D-02-0.745D-02 Coeff: -0.179D-01-0.104D-01 0.678D-01 0.419D+00 0.554D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=3.42D-05 DE=-2.31D-08 OVMax= 3.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 9.93D-01 3.21D-01 9.13D-01 5.52D-01 7.93D-01 CP: 6.38D-01 7.51D-01 8.04D-01 8.96D-01 1.07D+00 CP: 7.56D-01 E= -2465.48048683789 Delta-E= -0.000000006022 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.48048683789 IErMin=12 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.83D-10 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-05 0.133D-04-0.837D-05-0.230D-03-0.169D-02-0.368D-02 Coeff-Com: -0.108D-01-0.149D-01-0.443D-03 0.130D+00 0.319D+00 0.583D+00 Coeff: 0.767D-05 0.133D-04-0.837D-05-0.230D-03-0.169D-02-0.368D-02 Coeff: -0.108D-01-0.149D-01-0.443D-03 0.130D+00 0.319D+00 0.583D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=1.31D-05 DE=-6.02D-09 OVMax= 1.22D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 9.93D-01 3.21D-01 9.13D-01 5.52D-01 7.93D-01 CP: 6.38D-01 7.52D-01 8.08D-01 9.11D-01 1.08D+00 CP: 8.50D-01 7.86D-01 E= -2465.48048683859 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.48048683859 IErMin=13 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-10 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-05 0.516D-05 0.244D-04-0.228D-04-0.298D-03-0.905D-03 Coeff-Com: -0.327D-02-0.724D-02-0.124D-01 0.124D-02 0.916D-01 0.356D+00 Coeff-Com: 0.575D+00 Coeff: 0.117D-05 0.516D-05 0.244D-04-0.228D-04-0.298D-03-0.905D-03 Coeff: -0.327D-02-0.724D-02-0.124D-01 0.124D-02 0.916D-01 0.356D+00 Coeff: 0.575D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=4.71D-06 DE=-7.06D-10 OVMax= 4.90D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 9.93D-01 3.21D-01 9.13D-01 5.52D-01 7.93D-01 CP: 6.38D-01 7.52D-01 8.09D-01 9.14D-01 1.10D+00 CP: 8.81D-01 8.90D-01 7.11D-01 E= -2465.48048683869 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2465.48048683869 IErMin=14 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-06 0.140D-05 0.147D-04 0.156D-04 0.403D-04-0.642D-04 Coeff-Com: -0.501D-03-0.233D-02-0.706D-02-0.152D-01 0.125D-01 0.131D+00 Coeff-Com: 0.324D+00 0.557D+00 Coeff: -0.427D-06 0.140D-05 0.147D-04 0.156D-04 0.403D-04-0.642D-04 Coeff: -0.501D-03-0.233D-02-0.706D-02-0.152D-01 0.125D-01 0.131D+00 Coeff: 0.324D+00 0.557D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.17D-06 DE=-1.01D-10 OVMax= 1.31D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.20D-09 CP: 9.93D-01 3.21D-01 9.13D-01 5.52D-01 7.93D-01 CP: 6.38D-01 7.53D-01 8.09D-01 9.15D-01 1.10D+00 CP: 8.87D-01 9.01D-01 7.93D-01 6.72D-01 E= -2465.48048683855 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2465.48048683869 IErMin=15 ErrMin= 5.53D-08 ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-12 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-06 0.111D-06 0.511D-05 0.123D-04 0.621D-04 0.828D-04 Coeff-Com: 0.167D-03-0.318D-03-0.214D-02-0.836D-02-0.604D-02 0.232D-01 Coeff-Com: 0.970D-01 0.316D+00 0.580D+00 Coeff: -0.390D-06 0.111D-06 0.511D-05 0.123D-04 0.621D-04 0.828D-04 Coeff: 0.167D-03-0.318D-03-0.214D-02-0.836D-02-0.604D-02 0.232D-01 Coeff: 0.970D-01 0.316D+00 0.580D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=3.43D-07 DE= 1.42D-10 OVMax= 3.86D-07 SCF Done: E(RB3LYP) = -2465.48048684 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0385 KE= 2.374180490016D+03 PE=-1.562953207585D+04 EE= 5.860336165481D+03 Leave Link 502 at Mon Dec 8 20:06:11 2025, MaxMem= 4026531840 cpu: 1146.9 elap: 47.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:06:11 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= 19306 NPrTT= 120500 LenC2= 16125 LenP2D= 53878. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:06:12 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:06:12 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:06:22 2025, MaxMem= 4026531840 cpu: 249.4 elap: 10.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.01333463D+00 6.21275522D-01 1.21901814D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002900365 0.010064469 -0.008427639 2 8 -0.003244910 -0.000896688 0.000909369 3 8 0.017473938 0.005762599 -0.020606536 4 8 0.005303966 -0.003479764 -0.002258555 5 6 -0.009093973 -0.000354830 0.006410512 6 1 0.001939387 0.002419693 -0.001413850 7 1 0.002612387 -0.002839103 -0.002254967 8 6 -0.005501079 -0.002192665 -0.001591029 9 1 0.000756628 0.000342419 -0.000028064 10 8 -0.000755994 -0.000989608 -0.001845366 11 6 0.001187299 -0.000503103 0.005317488 12 1 0.000966203 -0.000104989 -0.000314150 13 7 -0.003069972 -0.004983214 -0.005612982 14 6 -0.001705885 -0.000658901 0.009919925 15 1 -0.000496213 0.000998345 0.001210764 16 7 -0.000620717 -0.005539227 -0.011922810 17 6 0.003667045 0.002646243 0.006583024 18 6 -0.001517545 -0.001509266 -0.000624392 19 8 0.000687379 0.002192181 -0.000029707 20 7 0.000802665 -0.000559733 -0.000122961 21 1 0.000075824 -0.000097097 -0.000120504 22 6 0.000837059 0.000702704 -0.001625519 23 7 0.001824747 0.000640045 0.001565568 24 1 -0.000411161 0.000391714 -0.000973674 25 1 -0.001444035 -0.000275108 -0.000369629 26 7 -0.001972802 -0.000427822 0.000387807 27 6 0.000489330 0.003444627 0.002268251 28 6 -0.004917405 0.004491630 0.006143264 29 1 -0.001595900 -0.002235090 0.000830897 30 6 0.003985734 -0.003471550 -0.011955076 31 1 -0.000730909 0.001425775 0.000428015 32 1 0.003069565 0.001283219 0.002160136 33 8 0.001912994 -0.005371390 0.000796600 34 78 0.004294939 -0.002227298 0.002612138 35 7 -0.028893215 -0.040199943 0.008932836 36 7 -0.002565484 0.000117205 -0.001585789 37 7 -0.016906907 -0.005559162 0.020649151 38 1 -0.000120515 -0.000608665 0.000046545 39 1 -0.003135334 -0.003586706 -0.002523030 40 1 -0.001983211 0.000848453 0.001278742 41 1 0.000526933 0.000397744 0.000660238 42 1 0.000689111 -0.001774804 -0.001432157 43 1 -0.000604835 -0.000144500 0.000190441 44 1 -0.006706058 -0.009613467 -0.007822326 45 1 0.001153540 -0.001475457 -0.002165572 46 1 -0.001167897 0.005430660 0.003037029 47 15 -0.001804552 -0.007381036 -0.002008509 48 8 -0.003804551 0.002609130 -0.000606790 49 8 0.039616335 0.056033997 -0.002177900 50 8 0.005487483 0.006924875 0.006532778 51 6 -0.001406155 -0.000956901 -0.000621199 52 1 0.000189838 0.000718583 0.000110976 53 1 0.000314949 0.000410124 0.000198936 54 1 -0.000139112 0.000097084 0.000505891 55 8 0.001054807 -0.000815795 0.001659768 56 6 0.002079484 0.000426546 0.002363312 57 1 -0.000064833 0.000220075 -0.000846424 58 1 0.000368101 -0.000227598 0.000371335 59 1 0.000113119 0.000020339 -0.000194631 ------------------------------------------------------------------- Cartesian Forces: Max 0.056033997 RMS 0.007716216 Leave Link 716 at Mon Dec 8 20:06:22 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.330283997 RMS 0.046877082 Search for a local minimum. Step number 81 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46877D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 81 80 DE= 2.95D-02 DEPred=-1.12D-02 R=-2.64D+00 Trust test=-2.64D+00 RLast= 6.62D-01 DXMaxT set to 4.78D-01 ITU= -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00124 0.00153 0.00260 0.00414 Eigenvalues --- 0.00516 0.00689 0.00690 0.00841 0.01294 Eigenvalues --- 0.01341 0.01431 0.01540 0.01663 0.01728 Eigenvalues --- 0.01886 0.01946 0.02044 0.02060 0.02195 Eigenvalues --- 0.02321 0.02410 0.02512 0.02719 0.02757 Eigenvalues --- 0.02895 0.03115 0.03293 0.03356 0.03457 Eigenvalues --- 0.03608 0.03732 0.03902 0.04061 0.04352 Eigenvalues --- 0.04674 0.04938 0.05070 0.05450 0.05593 Eigenvalues --- 0.05770 0.05984 0.06241 0.06431 0.06722 Eigenvalues --- 0.06796 0.07007 0.07383 0.08304 0.08685 Eigenvalues --- 0.09632 0.09965 0.09986 0.10258 0.10272 Eigenvalues --- 0.10514 0.11190 0.11717 0.12201 0.12813 Eigenvalues --- 0.12922 0.13410 0.13843 0.14068 0.14854 Eigenvalues --- 0.15084 0.15179 0.15359 0.15633 0.15771 Eigenvalues --- 0.15813 0.15853 0.15889 0.15953 0.15984 Eigenvalues --- 0.15990 0.16015 0.16040 0.16095 0.16214 Eigenvalues --- 0.16434 0.16491 0.16723 0.16791 0.17160 Eigenvalues --- 0.17532 0.18068 0.18553 0.19469 0.20119 Eigenvalues --- 0.20533 0.21431 0.21751 0.22172 0.23451 Eigenvalues --- 0.23582 0.23966 0.24192 0.24633 0.24765 Eigenvalues --- 0.24961 0.25085 0.25286 0.25308 0.25843 Eigenvalues --- 0.26237 0.27797 0.28841 0.29056 0.29638 Eigenvalues --- 0.30866 0.31578 0.32514 0.33485 0.33866 Eigenvalues --- 0.33937 0.34181 0.34233 0.34313 0.34365 Eigenvalues --- 0.34414 0.34452 0.34476 0.34568 0.34661 Eigenvalues --- 0.34730 0.35021 0.35138 0.35200 0.35674 Eigenvalues --- 0.36233 0.36849 0.37385 0.38809 0.39896 Eigenvalues --- 0.40917 0.41569 0.42458 0.42740 0.43247 Eigenvalues --- 0.43409 0.43508 0.43629 0.43798 0.43937 Eigenvalues --- 0.44021 0.44301 0.44514 0.44998 0.46917 Eigenvalues --- 0.47499 0.49573 0.50318 0.50914 0.52397 Eigenvalues --- 0.54113 0.56092 0.58928 0.60250 0.62023 Eigenvalues --- 0.63077 0.65492 0.66867 0.69231 0.77759 Eigenvalues --- 0.80805 0.94361 1.70764 2.22079 6.91900 Eigenvalues --- 37.58039 RFO step: Lambda=-2.67571841D-02 EMin= 9.31826808D-04 Quartic linear search produced a step of -0.83854. Iteration 1 RMS(Cart)= 0.31757064 RMS(Int)= 0.01313065 Iteration 2 RMS(Cart)= 0.04141475 RMS(Int)= 0.00061915 Iteration 3 RMS(Cart)= 0.00075323 RMS(Int)= 0.00058793 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00058793 ITry= 1 IFail=0 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 4.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81183 -0.00266 -0.00225 0.00235 0.00010 2.81192 R2 2.88081 -0.02033 0.00162 0.00008 0.00171 2.88251 R3 3.19688 -0.00951 -0.01280 -0.01519 -0.02800 3.16889 R4 3.12843 -0.00423 0.01244 0.00252 0.01496 3.14338 R5 2.73350 -0.03538 -0.00843 -0.01006 -0.01849 2.71502 R6 2.06190 0.00064 0.00400 -0.00110 0.00290 2.06480 R7 2.06933 0.00120 -0.00414 0.01658 0.01244 2.08177 R8 2.90854 0.00155 -0.01162 -0.00892 -0.02054 2.88800 R9 2.07353 0.00061 0.00081 0.00338 0.00420 2.07773 R10 2.78350 0.04190 0.00696 -0.03019 -0.02325 2.76025 R11 2.89258 0.02549 0.01292 -0.01524 -0.00207 2.89051 R12 2.66211 0.02044 -0.00161 -0.01634 -0.01815 2.64396 R13 2.06426 -0.00053 -0.00112 0.00124 0.00012 2.06438 R14 2.84827 0.08184 0.01090 0.00215 0.01304 2.86131 R15 2.90753 0.02268 -0.00786 -0.00376 -0.01168 2.89585 R16 2.56335 0.10328 -0.00209 0.00276 0.00064 2.56399 R17 2.60236 -0.00593 -0.00228 0.00214 -0.00001 2.60235 R18 2.05030 -0.00125 -0.00101 -0.00578 -0.00679 2.04351 R19 2.51020 0.11560 -0.00714 0.00345 -0.00384 2.50636 R20 2.62090 -0.03592 0.00562 -0.00984 -0.00428 2.61662 R21 3.93006 0.03548 -0.01913 -0.01662 -0.03570 3.89436 R22 2.69036 0.00597 -0.00000 -0.00724 -0.00720 2.68316 R23 2.64371 -0.05836 0.00423 -0.00973 -0.00531 2.63839 R24 2.33778 -0.00187 0.00108 0.00010 0.00118 2.33896 R25 2.67849 -0.00713 -0.00215 0.00096 -0.00125 2.67724 R26 1.91692 -0.00012 0.00004 -0.00081 -0.00077 1.91615 R27 2.60622 -0.01089 0.00052 0.00168 0.00212 2.60833 R28 2.57223 0.00056 -0.00199 0.00048 -0.00151 2.57071 R29 2.48909 -0.00772 -0.00110 -0.00457 -0.00570 2.48339 R30 1.90618 0.00090 0.00056 0.00097 0.00153 1.90771 R31 1.90258 0.00126 0.00100 0.00046 0.00145 1.90403 R32 2.55394 0.00734 -0.00110 0.00003 -0.00100 2.55293 R33 2.04746 0.00265 0.00182 0.01202 0.01384 2.06130 R34 2.91567 -0.03463 -0.02040 0.04804 0.02766 2.94333 R35 2.64301 0.05394 -0.00694 0.01341 0.00647 2.64948 R36 2.05982 0.00100 0.00463 -0.00193 0.00270 2.06252 R37 2.06946 0.00079 -0.00153 0.00824 0.00671 2.07617 R38 3.21047 -0.01814 0.02352 -0.01831 0.00521 3.21568 R39 3.90300 -0.05079 0.02717 -0.01368 0.01351 3.91652 R40 4.00954 0.00248 -0.01793 -0.00382 -0.02177 3.98777 R41 3.95603 -0.00212 0.00078 -0.00026 0.00048 3.95651 R42 2.03082 -0.01059 -0.03421 0.00004 -0.03418 1.99664 R43 1.93595 -0.00129 -0.00269 -0.00107 -0.00376 1.93219 R44 1.95714 -0.00520 0.01774 -0.02574 -0.00800 1.94914 R45 1.92683 -0.00008 0.00142 -0.00225 -0.00083 1.92600 R46 1.95928 -0.00219 -0.00028 0.00219 0.00192 1.96120 R47 1.92983 0.00000 0.00034 0.00060 0.00094 1.93077 R48 1.92603 0.00057 0.00103 -0.00061 0.00042 1.92644 R49 2.02872 -0.00063 -0.02072 0.00687 -0.01385 2.01487 R50 1.93013 -0.00004 -0.00119 0.00271 0.00152 1.93165 R51 2.82232 -0.00401 0.00210 0.00993 0.01203 2.83435 R52 2.90495 -0.06231 -0.01769 -0.00661 -0.02430 2.88065 R53 3.04806 0.01048 0.01861 0.00261 0.02122 3.06927 R54 2.70636 -0.00086 -0.00653 0.00053 -0.00600 2.70036 R55 2.06750 0.00072 0.00221 0.00041 0.00263 2.07013 R56 2.07086 0.00013 0.00166 -0.00104 0.00062 2.07148 R57 2.06597 -0.00047 -0.00028 -0.00111 -0.00138 2.06459 R58 2.70788 -0.00213 -0.00388 -0.00214 -0.00602 2.70186 R59 2.06630 0.00040 0.00119 -0.00088 0.00030 2.06661 R60 2.06771 -0.00030 0.00130 -0.00092 0.00038 2.06810 R61 2.07448 0.00005 -0.00109 0.00542 0.00433 2.07882 A1 2.15733 -0.01172 0.00604 0.01618 0.02225 2.17958 A2 1.90987 -0.00367 0.00965 -0.00196 0.00697 1.91685 A3 1.97043 0.00016 -0.01491 -0.00279 -0.01780 1.95263 A4 1.82546 0.00272 0.00038 0.01005 0.01025 1.83571 A5 1.81334 0.01204 -0.01506 0.02603 0.01109 1.82443 A6 1.73730 0.00394 0.01686 -0.06500 -0.04844 1.68886 A7 2.14783 -0.12275 -0.01379 0.03401 0.02022 2.16805 A8 1.89862 -0.04035 -0.00261 0.03280 0.02921 1.92782 A9 1.90942 -0.03602 0.00993 0.00413 0.01522 1.92464 A10 1.92067 0.12771 0.02015 -0.06681 -0.04642 1.87425 A11 1.93390 0.00900 -0.01460 -0.01990 -0.03432 1.89958 A12 1.96216 -0.04235 -0.02642 0.00453 -0.02191 1.94025 A13 1.83824 -0.01560 0.01419 0.04385 0.05891 1.89715 A14 1.87895 -0.03858 -0.01185 0.02935 0.01736 1.89632 A15 1.96416 0.02995 -0.00853 -0.00328 -0.01140 1.95276 A16 2.01623 0.06623 0.03133 -0.02945 0.00165 2.01788 A17 1.88247 -0.02851 -0.00004 -0.00705 -0.00695 1.87553 A18 1.93580 -0.02730 -0.02185 0.01034 -0.01157 1.92423 A19 1.78218 -0.00537 0.00949 -0.00092 0.00888 1.79106 A20 1.94869 0.03862 -0.02062 0.02217 0.00131 1.95000 A21 1.93006 0.02018 0.01105 -0.02804 -0.01665 1.91341 A22 1.90546 0.07058 -0.01377 0.03301 0.01916 1.92462 A23 1.86384 -0.07217 -0.00799 -0.00947 -0.01797 1.84588 A24 1.84911 -0.13989 -0.00576 -0.02769 -0.03364 1.81547 A25 2.02432 -0.03590 0.00357 0.01576 0.01922 2.04354 A26 1.88877 0.17111 0.01185 0.02012 0.03227 1.92103 A27 2.10645 0.33028 0.00971 0.02173 0.03042 2.13687 A28 2.29870 -0.29868 -0.00740 -0.00413 -0.01276 2.28594 A29 1.86446 -0.02700 0.00377 -0.00982 -0.00680 1.85766 A30 2.14704 0.02097 0.00135 -0.00497 -0.00406 2.14298 A31 1.96180 -0.04512 0.00091 0.00930 0.00979 1.97159 A32 2.17368 0.02262 -0.00488 -0.00529 -0.01065 2.16303 A33 1.83849 -0.00000 0.00431 -0.00937 -0.00499 1.83350 A34 1.97005 0.21266 0.00893 0.00962 0.01845 1.98850 A35 2.46075 -0.21745 -0.01760 -0.00321 -0.02126 2.43949 A36 2.28979 -0.03018 0.00922 -0.01077 -0.00189 2.28790 A37 1.89973 0.02737 -0.00339 0.00900 0.00543 1.90516 A38 2.09364 0.00271 -0.00661 0.00167 -0.00498 2.08866 A39 2.26311 -0.00275 -0.00023 -0.00279 -0.00306 2.26005 A40 1.92659 0.00704 0.00319 -0.00307 0.00019 1.92677 A41 2.09257 -0.00443 -0.00286 0.00568 0.00280 2.09536 A42 1.99190 0.00420 -0.00294 -0.00133 -0.00437 1.98754 A43 2.18825 -0.00851 0.00165 0.00178 0.00328 2.19153 A44 2.10303 0.00432 0.00118 -0.00041 0.00068 2.10371 A45 2.04299 0.00477 0.00128 0.00664 0.00792 2.05092 A46 2.15697 -0.00886 -0.00322 -0.00296 -0.00619 2.15078 A47 2.08303 0.00412 0.00199 -0.00362 -0.00163 2.08140 A48 2.02655 0.00007 0.00685 0.00176 0.00850 2.03505 A49 2.12448 -0.00003 0.00730 0.00064 0.00784 2.13231 A50 2.05553 -0.00042 0.00258 0.00170 0.00416 2.05969 A51 1.98089 0.01291 0.00127 -0.00166 -0.00020 1.98069 A52 1.85255 0.04920 -0.00078 0.00219 0.00131 1.85385 A53 2.21370 -0.04379 -0.00214 -0.00458 -0.00742 2.20628 A54 2.21672 -0.00515 0.00298 0.00331 0.00598 2.22270 A55 1.86896 0.02496 0.03413 -0.03466 0.00001 1.86897 A56 1.81034 -0.02578 -0.03481 -0.00952 -0.04474 1.76559 A57 2.04223 -0.01454 0.00913 -0.04221 -0.03298 2.00925 A58 1.85444 0.00984 0.00696 0.01314 0.01901 1.87344 A59 1.85946 0.03085 -0.01004 0.06002 0.05004 1.90950 A60 2.01622 -0.02013 -0.00186 0.01275 0.00858 2.02480 A61 1.73032 0.07373 0.00538 -0.01081 -0.00537 1.72495 A62 1.98652 -0.01574 -0.00556 0.02338 0.01720 2.00372 A63 1.88746 -0.02765 0.03242 -0.01512 0.01664 1.90410 A64 1.96891 0.01461 0.00307 0.03575 0.03874 2.00766 A65 1.96297 -0.05790 -0.01380 -0.03705 -0.05055 1.91242 A66 1.92036 0.01302 -0.01819 0.00060 -0.01720 1.90316 A67 1.99477 0.22530 -0.04061 0.08403 0.04342 2.03818 A68 1.61547 0.06332 0.00153 -0.04717 -0.04588 1.56958 A69 1.54621 -0.04179 0.00304 0.00818 0.01120 1.55741 A70 1.42771 0.00602 0.03901 0.03342 0.07206 1.49978 A71 1.71621 -0.02805 -0.04917 0.00688 -0.04209 1.67411 A72 2.22082 -0.01026 -0.02718 -0.12900 -0.15674 2.06407 A73 1.86356 0.00372 0.03329 0.03184 0.06693 1.93050 A74 1.83922 0.00504 0.01081 -0.01042 -0.00285 1.83636 A75 1.77541 0.00379 0.01222 0.03078 0.04667 1.82208 A76 1.86107 -0.00110 -0.02561 0.07726 0.04704 1.90811 A77 1.88502 -0.00035 -0.00204 0.01729 0.01442 1.89943 A78 2.00530 -0.00031 -0.00664 -0.01546 -0.02217 1.98313 A79 1.86028 0.00015 0.01122 -0.00599 0.00505 1.86533 A80 1.93374 0.00098 -0.00060 0.01048 0.00988 1.94362 A81 1.89285 0.00009 -0.00753 -0.00382 -0.01159 1.88126 A82 1.87506 0.00174 0.00341 -0.00148 0.00202 1.87708 A83 1.89390 -0.00291 0.00015 0.01803 0.01804 1.91194 A84 2.00544 0.00077 -0.00732 0.01787 0.01047 2.01592 A85 1.71756 -0.00145 0.01859 0.01124 0.02988 1.74744 A86 2.03770 0.00366 0.00373 -0.02146 -0.01769 2.02000 A87 1.91365 -0.00375 -0.01475 -0.00145 -0.01673 1.89692 A88 1.86831 0.00389 0.00485 -0.00087 0.00396 1.87227 A89 1.91415 -0.00469 -0.00669 -0.00482 -0.01094 1.90321 A90 1.92747 0.00391 -0.01737 -0.02040 -0.03798 1.88949 A91 1.85778 0.00422 -0.02504 0.05408 0.02887 1.88665 A92 1.71526 -0.00720 -0.01355 0.00332 -0.01060 1.70465 A93 2.09926 0.01780 0.02094 -0.02831 -0.00670 2.09257 A94 1.97467 -0.00300 0.00019 -0.01819 -0.01811 1.95656 A95 1.84729 -0.02058 0.02549 0.01984 0.04547 1.89275 A96 2.10101 0.00173 -0.00290 0.01297 0.01007 2.11108 A97 1.88819 0.00012 0.00073 0.00217 0.00289 1.89109 A98 1.89929 0.00055 0.00610 -0.00575 0.00035 1.89964 A99 1.93805 0.00018 0.00062 0.00562 0.00624 1.94429 A100 1.90759 -0.00049 -0.00474 0.00018 -0.00456 1.90303 A101 1.92376 -0.00012 -0.00073 -0.00203 -0.00277 1.92100 A102 1.90654 -0.00024 -0.00199 -0.00029 -0.00228 1.90427 A103 2.05787 -0.00410 -0.01127 -0.00823 -0.01950 2.03837 A104 1.92670 0.00122 0.00413 -0.00140 0.00274 1.92944 A105 1.87036 -0.00087 0.00003 0.00100 0.00103 1.87140 A106 1.93075 0.00015 0.00608 -0.00942 -0.00333 1.92742 A107 1.92007 -0.00022 -0.00517 -0.00073 -0.00589 1.91418 A108 1.91203 -0.00051 -0.00461 0.00500 0.00041 1.91243 A109 1.90346 0.00022 -0.00050 0.00552 0.00503 1.90849 A110 3.26242 -0.06983 -0.04614 0.01505 -0.03089 3.23153 A111 3.14392 -0.02202 -0.01016 0.04029 0.02997 3.17389 A112 2.84786 0.01292 0.01858 0.00145 0.02040 2.86825 A113 3.06485 -0.00527 0.01416 0.00148 0.01600 3.08084 D1 0.05329 -0.01427 -0.02935 -0.07564 -0.10507 -0.05178 D2 2.39705 -0.02977 -0.01431 -0.04891 -0.06308 2.33397 D3 -2.01546 -0.01498 -0.02478 -0.03971 -0.06455 -2.08002 D4 -0.63251 -0.00147 -0.01797 -0.01246 -0.03111 -0.66362 D5 -3.01206 0.00372 -0.00199 -0.05471 -0.05647 -3.06854 D6 1.39067 -0.00348 -0.00360 -0.05165 -0.05478 1.33589 D7 0.63332 -0.02428 0.03849 -0.07201 -0.03311 0.60021 D8 -1.48142 0.01161 0.05194 -0.07044 -0.01875 -1.50017 D9 2.79006 -0.02082 0.01676 -0.08804 -0.07143 2.71863 D10 -3.08205 0.00842 -0.00278 -0.00183 -0.00513 -3.08719 D11 -1.01001 -0.03405 -0.01520 0.00655 -0.00932 -1.01933 D12 1.02739 0.02787 0.01351 -0.01785 -0.00500 1.02240 D13 -0.96282 0.01831 -0.01019 -0.00404 -0.01376 -0.97658 D14 1.10922 -0.02415 -0.02261 0.00434 -0.01794 1.09128 D15 -3.13656 0.03777 0.00610 -0.02007 -0.01362 3.13301 D16 1.14486 -0.00465 -0.03372 0.00244 -0.03095 1.11391 D17 -3.06629 -0.04711 -0.04614 0.01082 -0.03514 -3.10142 D18 -1.02888 0.01481 -0.01743 -0.01358 -0.03081 -1.05970 D19 2.41318 0.07419 0.04991 -0.03876 0.01136 2.42454 D20 -1.80003 0.02584 0.03039 -0.00905 0.02155 -1.77848 D21 0.24055 -0.01894 0.01022 -0.00068 0.00986 0.25041 D22 -0.77293 -0.03048 -0.04659 0.01725 -0.02881 -0.80174 D23 -2.72967 -0.04005 -0.05161 0.02016 -0.03099 -2.76066 D24 1.31103 0.01899 -0.02668 0.04151 0.01429 1.32532 D25 -2.91683 -0.00686 -0.03616 -0.00819 -0.04396 -2.96079 D26 1.40962 -0.01642 -0.04117 -0.00528 -0.04615 1.36347 D27 -0.83287 0.04261 -0.01625 0.01606 -0.00086 -0.83373 D28 1.36459 0.03988 -0.03194 -0.00389 -0.03580 1.32879 D29 -0.59215 0.03031 -0.03696 -0.00098 -0.03798 -0.63013 D30 -2.83464 0.08935 -0.01203 0.02036 0.00730 -2.82734 D31 2.42803 -0.08254 0.02913 0.00879 0.03850 2.46652 D32 -1.82730 -0.19891 0.02025 -0.02135 -0.00058 -1.82788 D33 0.21101 -0.00041 0.02295 0.01414 0.03749 0.24849 D34 0.66981 -0.03123 -0.04800 0.10458 0.05654 0.72635 D35 -2.67314 0.00917 0.00576 0.16115 0.16735 -2.50579 D36 2.74868 -0.04860 -0.04523 0.07325 0.02798 2.77666 D37 -0.59427 -0.00820 0.00853 0.12982 0.13879 -0.45548 D38 -1.35262 -0.07682 -0.03753 0.08718 0.04900 -1.30362 D39 1.58762 -0.03642 0.01623 0.14374 0.15981 1.74743 D40 -0.56082 -0.00423 -0.05591 -0.00842 -0.06397 -0.62479 D41 -2.65550 -0.05895 -0.06030 -0.05435 -0.11469 -2.77020 D42 1.48808 -0.04480 -0.05696 -0.05972 -0.11678 1.37129 D43 -2.72071 0.05094 -0.06652 0.02487 -0.04106 -2.76177 D44 1.46779 -0.00378 -0.07091 -0.02105 -0.09178 1.37601 D45 -0.67181 0.01037 -0.06756 -0.02642 -0.09387 -0.76569 D46 1.48853 0.12769 -0.07027 0.03548 -0.03457 1.45396 D47 -0.60615 0.07296 -0.07466 -0.01045 -0.08529 -0.69145 D48 -2.74576 0.08711 -0.07131 -0.01582 -0.08738 -2.83314 D49 -0.28207 -0.02268 0.03444 0.05476 0.08979 -0.19228 D50 2.89713 0.02014 0.07831 0.08217 0.16156 3.05869 D51 3.01616 -0.01319 -0.00643 0.01111 0.00439 3.02055 D52 -0.08783 0.02962 0.03745 0.03852 0.07616 -0.01167 D53 -2.94469 -0.07912 -0.05719 -0.09607 -0.15189 -3.09658 D54 0.17582 -0.06626 -0.05411 -0.05072 -0.10396 0.07186 D55 0.01624 -0.00567 -0.00845 -0.04255 -0.05088 -0.03464 D56 3.13675 0.00719 -0.00538 0.00280 -0.00295 3.13380 D57 0.12042 -0.03716 -0.04987 -0.01747 -0.06757 0.05285 D58 3.12217 -0.08645 -0.07210 -0.03262 -0.10500 3.01718 D59 -2.98290 0.00651 -0.00558 0.01042 0.00498 -2.97791 D60 0.01886 -0.04278 -0.02782 -0.00473 -0.03244 -0.01359 D61 3.02841 0.00924 0.00819 -0.02852 -0.02010 3.00831 D62 -0.10612 0.02804 0.04291 -0.01023 0.03268 -0.07344 D63 0.09228 0.00757 0.03502 -0.00776 0.02668 0.11895 D64 -3.04225 0.02637 0.06974 0.01054 0.07946 -2.96280 D65 0.88086 -0.01326 -0.01799 0.05754 0.03909 0.91995 D66 -2.33406 -0.01239 -0.00245 0.04701 0.04539 -2.28867 D67 -2.47594 -0.03112 -0.04681 0.03431 -0.01253 -2.48847 D68 0.59233 -0.03026 -0.03126 0.02378 -0.00623 0.58610 D69 -2.03984 -0.00291 -0.00055 0.02711 0.02669 -2.01314 D70 -0.08746 -0.00048 -0.00244 0.03476 0.03315 -0.05431 D71 1.89024 0.01382 0.02008 0.02650 0.04654 1.93678 D72 0.73327 0.00811 -0.03618 0.01858 -0.01849 0.71478 D73 2.68564 0.01054 -0.03807 0.02623 -0.01203 2.67361 D74 -1.61984 0.02484 -0.01556 0.01797 0.00136 -1.61848 D75 -0.12226 0.01622 0.03008 0.00229 0.03208 -0.09017 D76 3.06643 0.01994 0.02744 0.00682 0.03391 3.10034 D77 3.01162 -0.00426 -0.00772 -0.01768 -0.02527 2.98635 D78 -0.08287 -0.00054 -0.01035 -0.01315 -0.02344 -0.10631 D79 0.05565 -0.01214 -0.02145 0.03358 0.01204 0.06769 D80 -3.06481 -0.02443 -0.02447 -0.01175 -0.03627 -3.10109 D81 -3.07981 0.00436 0.00820 0.04953 0.05781 -3.02200 D82 0.08291 -0.00793 0.00519 0.00420 0.00950 0.09241 D83 -3.09799 -0.00005 -0.00604 -0.00558 -0.01161 -3.10960 D84 0.04100 0.00419 0.01095 0.01110 0.02195 0.06295 D85 0.08542 0.00325 -0.00843 -0.00133 -0.00981 0.07561 D86 -3.05878 0.00749 0.00855 0.01535 0.02376 -3.03502 D87 -3.10458 -0.00356 -0.00771 -0.00192 -0.00957 -3.11415 D88 0.01604 -0.00223 -0.00471 0.00161 -0.00308 0.01296 D89 0.03426 0.00093 0.01031 0.01574 0.02605 0.06031 D90 -3.12831 0.00226 0.01331 0.01928 0.03255 -3.09576 D91 -3.02768 0.00103 -0.00801 0.01210 0.00407 -3.02361 D92 -0.30604 -0.00004 0.03983 0.02318 0.06302 -0.24302 D93 0.13396 -0.00008 -0.01082 0.00873 -0.00210 0.13187 D94 2.85559 -0.00115 0.03702 0.01981 0.05686 2.91245 D95 -0.02770 -0.00521 -0.00213 -0.01176 -0.01374 -0.04144 D96 3.09246 -0.00385 0.00093 -0.00803 -0.00703 3.08543 D97 -3.13776 -0.00588 -0.00204 -0.04531 -0.04712 3.09830 D98 -0.02153 0.01005 0.00161 0.00920 0.01067 -0.01085 D99 0.69912 0.00335 0.04990 0.00765 0.05763 0.75674 D100 2.80675 0.03447 0.04791 0.04431 0.09257 2.89932 D101 -1.29179 0.01710 0.01523 0.04395 0.05895 -1.23284 D102 -1.26816 -0.01741 0.02415 0.04506 0.06939 -1.19877 D103 0.83947 0.01372 0.02216 0.08172 0.10433 0.94380 D104 3.02412 -0.00366 -0.01052 0.08136 0.07071 3.09483 D105 2.95749 -0.05113 0.03298 -0.04662 -0.01394 2.94355 D106 -1.21807 -0.02000 0.03099 -0.00997 0.02101 -1.19706 D107 0.96658 -0.03738 -0.00169 -0.01032 -0.01261 0.95397 D108 -1.78884 -0.06071 -0.13476 0.16032 0.02569 -1.76316 D109 0.30018 -0.01443 -0.09224 0.13435 0.04170 0.34188 D110 2.35491 0.00755 -0.09156 0.20004 0.10875 2.46367 D111 1.87272 -0.01756 -0.17529 0.00549 -0.17028 1.70244 D112 -0.43361 -0.04676 -0.17133 0.01555 -0.15553 -0.58915 D113 -2.34130 -0.02313 -0.18767 -0.02089 -0.20834 -2.54963 D114 0.21796 -0.01202 -0.06019 0.02767 -0.03282 0.18514 D115 2.30744 -0.01054 -0.02928 0.00580 -0.02355 2.28390 D116 -1.97402 -0.00699 -0.01084 0.03468 0.02311 -1.95091 D117 3.05732 0.00525 -0.03753 0.02868 -0.00881 3.04851 D118 -1.13638 0.00673 -0.00662 0.00681 0.00046 -1.13592 D119 0.86534 0.01029 0.01182 0.03570 0.04712 0.91246 D120 -2.64775 -0.00145 -0.04682 0.01743 -0.02733 -2.67507 D121 -0.57471 -0.00194 -0.04808 -0.00157 -0.04741 -0.62212 D122 1.49081 0.00166 -0.03990 0.01040 -0.02729 1.46352 D123 -0.59247 0.00100 -0.00700 -0.00237 -0.01069 -0.60316 D124 1.48057 0.00050 -0.00825 -0.02137 -0.03077 1.44979 D125 -2.73710 0.00411 -0.00007 -0.00939 -0.01065 -2.74776 D126 1.40717 -0.00091 0.00962 0.03747 0.04643 1.45360 D127 -2.80298 -0.00140 0.00836 0.01846 0.02635 -2.77663 D128 -0.73746 0.00220 0.01654 0.03044 0.04647 -0.69099 D129 -2.91241 0.00703 0.02489 -0.00473 0.02016 -2.89224 D130 -0.81533 0.00706 0.01922 -0.02329 -0.00415 -0.81948 D131 1.24192 0.00419 0.02572 0.00042 0.02615 1.26807 D132 0.52292 -0.00588 0.00631 -0.00618 -0.00023 0.52269 D133 2.61999 -0.00586 0.00064 -0.02475 -0.02455 2.59545 D134 -1.60594 -0.00873 0.00714 -0.00104 0.00575 -1.60018 D135 -3.04264 -0.00824 0.02932 -0.01875 0.01091 -3.03173 D136 -1.01256 -0.01319 0.02005 -0.00676 0.01362 -0.99895 D137 1.03129 -0.01818 0.02576 -0.01442 0.01186 1.04315 D138 0.17570 -0.00297 0.01516 -0.02023 -0.00509 0.17061 D139 2.20577 -0.00791 0.00589 -0.00824 -0.00238 2.20340 D140 -2.03356 -0.01291 0.01161 -0.01590 -0.00414 -2.03770 D141 -1.87528 -0.00079 0.00962 0.03996 0.04962 -1.82566 D142 0.15767 -0.00137 -0.01750 0.01150 -0.00546 0.15221 D143 2.49167 0.00252 0.03511 -0.02421 0.01031 2.50198 D144 2.27445 -0.00019 0.00846 -0.00373 0.00474 2.27919 D145 -1.93791 -0.00040 0.00663 -0.00551 0.00113 -1.93679 D146 0.16121 -0.00023 0.00851 -0.00609 0.00241 0.16361 D147 0.87781 -0.00001 -0.00862 -0.01153 -0.02016 0.85765 D148 2.96865 -0.00011 -0.01250 -0.01261 -0.02510 2.94355 D149 -1.24145 -0.00028 -0.00967 -0.01062 -0.02028 -1.26173 Item Value Threshold Converged? Maximum Force 0.330284 0.000450 NO RMS Force 0.046877 0.000300 NO Maximum Displacement 1.491262 0.001800 NO RMS Displacement 0.340031 0.001200 NO Predicted change in Energy=-1.728322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:06:23 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 19.931024 14.580301 -1.276021 2 8 0 20.717927 14.254647 -2.496224 3 8 0 20.144167 13.945655 0.094569 4 8 0 19.962627 16.234616 -1.003541 5 6 0 20.703421 17.171074 -1.802570 6 1 0 20.719592 16.852475 -2.847608 7 1 0 21.740135 17.247693 -1.437980 8 6 0 20.028949 18.534113 -1.651547 9 1 0 20.546272 19.256139 -2.299566 10 8 0 18.628864 18.497709 -2.066236 11 6 0 17.812877 19.233694 -1.200190 12 1 0 17.049397 19.762136 -1.775725 13 7 0 17.020174 18.302077 -0.307811 14 6 0 17.566081 17.195633 0.256717 15 1 0 18.537122 16.812613 -0.025697 16 7 0 16.735151 16.571623 1.080887 17 6 0 15.548057 17.279676 0.998819 18 6 0 14.261784 17.010301 1.536365 19 8 0 13.858512 16.015018 2.151784 20 7 0 13.366626 18.063757 1.226437 21 1 0 12.436916 17.939002 1.611449 22 6 0 13.661067 19.164366 0.447261 23 7 0 12.684290 20.096661 0.281981 24 1 0 12.875764 20.840744 -0.372851 25 1 0 11.723335 19.915778 0.524978 26 7 0 14.831813 19.353482 -0.118940 27 6 0 15.734368 18.392764 0.176850 28 6 0 19.940442 19.073496 -0.222952 29 1 0 19.593512 18.254136 0.408015 30 6 0 18.765189 20.086969 -0.355608 31 1 0 18.348822 20.437647 0.590382 32 1 0 19.091451 20.953594 -0.946855 33 8 0 21.138376 19.585495 0.295255 34 78 0 17.445370 14.765905 1.775076 35 7 0 19.193548 15.693168 2.391065 36 7 0 15.600829 13.876632 1.265212 37 7 0 18.500616 12.969698 1.984029 38 1 0 18.011567 12.133744 1.665833 39 1 0 19.320181 13.156476 1.328090 40 1 0 18.860784 12.772793 2.920175 41 1 0 15.463608 12.955116 1.678414 42 1 0 14.855066 14.500823 1.627567 43 1 0 15.502319 13.778166 0.253030 44 1 0 19.228950 16.749129 2.384336 45 1 0 19.415934 15.437476 3.355750 46 1 0 19.929520 15.322980 1.770441 47 15 0 22.005602 18.579389 1.358898 48 8 0 23.082624 17.887019 0.577703 49 8 0 21.000862 17.758942 2.159573 50 8 0 22.601427 19.744015 2.321512 51 6 0 23.970266 20.143971 2.230552 52 1 0 24.006583 21.236813 2.164051 53 1 0 24.493823 19.823453 3.138722 54 1 0 24.458585 19.699057 1.360366 55 8 0 18.293831 14.456958 -1.543058 56 6 0 17.813416 14.897797 -2.815491 57 1 0 18.409634 14.462943 -3.622578 58 1 0 16.774997 14.563638 -2.903308 59 1 0 17.849847 15.995330 -2.880533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1144464 0.0807128 0.0647312 Leave Link 202 at Mon Dec 8 20:06:23 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4909.8828321695 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:06:23 2025, MaxMem= 4026531840 cpu: 0.5 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= 19306 NPrTT= 120500 LenC2= 16046 LenP2D= 53654. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.12D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:06:23 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:06:23 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.409774 0.381452 0.412541 Rot= 0.999968 0.001570 -0.004492 0.006507 Ang= 0.92 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.023988 -0.083918 -0.283404 Rot= 0.999994 -0.002147 0.002608 -0.000610 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.61D-01 Max alpha theta= 11.293 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:06:24 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.13600932371 DIIS: error= 1.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.13600932371 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-01 BMatP= 2.44D-01 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 70.293 Goal= None Shift= 0.000 GapD= 70.293 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.65D-03 MaxDP=7.62D-02 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.22D-04 CP: 9.97D-01 E= -2465.30585536162 Delta-E= -0.169846037903 Rises=F Damp=T DIIS: error= 6.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.30585536162 IErMin= 2 ErrMin= 6.52D-03 ErrMax= 6.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-02 BMatP= 2.44D-01 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.52D-02 Coeff-Com: -0.796D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.744D+00 0.174D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.78D-04 MaxDP=5.08D-02 DE=-1.70D-01 OVMax= 5.60D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.22D-04 CP: 9.91D-01 1.91D+00 E= -2465.45669872494 Delta-E= -0.150843363324 Rises=F Damp=F DIIS: error= 1.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.45669872494 IErMin= 2 ErrMin= 6.52D-03 ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-02 BMatP= 6.73D-02 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 Coeff-Com: -0.638D+00 0.120D+01 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.557D+00 0.105D+01 0.506D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=5.50D-02 DE=-1.51D-01 OVMax= 5.40D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 9.92D-01 2.08D+00 3.68D-01 E= -2465.49393158500 Delta-E= -0.037232860063 Rises=F Damp=F DIIS: error= 3.18D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.49393158500 IErMin= 4 ErrMin= 3.18D-03 ErrMax= 3.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-03 BMatP= 5.32D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 Coeff-Com: -0.250D+00 0.464D+00 0.296D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.667D-01 0.933D+00 Coeff: -0.242D+00 0.449D+00 0.289D+00 0.504D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.31D-02 DE=-3.72D-02 OVMax= 1.58D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.84D-05 CP: 9.92D-01 2.06D+00 5.12D-01 5.43D-01 E= -2465.49726092030 Delta-E= -0.003329335295 Rises=F Damp=F DIIS: error= 5.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.49726092030 IErMin= 5 ErrMin= 5.23D-04 ErrMax= 5.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 4.53D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: -0.305D-01 0.541D-01 0.878D-01 0.303D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.303D-01 0.538D-01 0.874D-01 0.301D+00 0.588D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=1.93D-03 DE=-3.33D-03 OVMax= 2.46D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 9.92D-01 2.07D+00 5.01D-01 6.34D-01 7.13D-01 E= -2465.49740672271 Delta-E= -0.000145802409 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.49740672271 IErMin= 6 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.439D-02-0.963D-02 0.223D-01 0.122D+00 0.324D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.438D-02-0.962D-02 0.222D-01 0.122D+00 0.323D+00 0.538D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=5.97D-04 DE=-1.46D-04 OVMax= 7.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.77D-06 CP: 9.92D-01 2.07D+00 5.03D-01 6.53D-01 7.58D-01 CP: 6.26D-01 E= -2465.49741753713 Delta-E= -0.000010814420 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.49741753713 IErMin= 7 ErrMin= 5.24D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-02-0.124D-01 0.405D-02 0.422D-01 0.140D+00 0.337D+00 Coeff-Com: 0.483D+00 Coeff: 0.632D-02-0.124D-01 0.405D-02 0.422D-01 0.140D+00 0.337D+00 Coeff: 0.483D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.53D-04 DE=-1.08D-05 OVMax= 3.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.60D-01 CP: 6.92D-01 6.46D-01 E= -2465.49741950105 Delta-E= -0.000001963917 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.49741950105 IErMin= 8 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.604D-02-0.753D-03 0.713D-02 0.364D-01 0.116D+00 Coeff-Com: 0.274D+00 0.570D+00 Coeff: 0.314D-02-0.604D-02-0.753D-03 0.713D-02 0.364D-01 0.116D+00 Coeff: 0.274D+00 0.570D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=9.34D-05 DE=-1.96D-06 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.86D-07 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.68D-01 CP: 7.08D-01 7.30D-01 7.91D-01 E= -2465.49741970059 Delta-E= -0.000000199541 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.49741970059 IErMin= 9 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03-0.170D-02-0.941D-03-0.181D-02 0.144D-02 0.174D-01 Coeff-Com: 0.876D-01 0.319D+00 0.578D+00 Coeff: 0.903D-03-0.170D-02-0.941D-03-0.181D-02 0.144D-02 0.174D-01 Coeff: 0.876D-01 0.319D+00 0.578D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.53D-07 MaxDP=6.25D-05 DE=-2.00D-07 OVMax= 6.43D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.71D-01 CP: 7.17D-01 7.46D-01 8.88D-01 7.44D-01 E= -2465.49741972925 Delta-E= -0.000000028661 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.49741972925 IErMin=10 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.220D-03-0.483D-03-0.294D-02-0.754D-02-0.151D-01 Coeff-Com: -0.378D-02 0.823D-01 0.393D+00 0.555D+00 Coeff: -0.100D-03 0.220D-03-0.483D-03-0.294D-02-0.754D-02-0.151D-01 Coeff: -0.378D-02 0.823D-01 0.393D+00 0.555D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=3.17D-05 DE=-2.87D-08 OVMax= 3.27D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.71D-01 CP: 7.17D-01 7.64D-01 9.19D-01 8.79D-01 7.13D-01 E= -2465.49741973855 Delta-E= -0.000000009304 Rises=F Damp=F DIIS: error= 8.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.49741973855 IErMin=11 ErrMin= 8.41D-07 ErrMax= 8.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-10 BMatP= 9.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.350D-03-0.152D-03-0.141D-02-0.454D-02-0.108D-01 Coeff-Com: -0.134D-01 0.538D-02 0.149D+00 0.304D+00 0.573D+00 Coeff: -0.176D-03 0.350D-03-0.152D-03-0.141D-02-0.454D-02-0.108D-01 Coeff: -0.134D-01 0.538D-02 0.149D+00 0.304D+00 0.573D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.14D-08 MaxDP=9.91D-06 DE=-9.30D-09 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.71D-01 CP: 7.18D-01 7.65D-01 9.32D-01 9.04D-01 7.75D-01 CP: 7.60D-01 E= -2465.49741973948 Delta-E= -0.000000000929 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.49741973948 IErMin=12 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 8.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.139D-03-0.942D-05-0.264D-03-0.119D-02-0.309D-02 Coeff-Com: -0.609D-02-0.919D-02 0.182D-01 0.718D-01 0.309D+00 0.621D+00 Coeff: -0.711D-04 0.139D-03-0.942D-05-0.264D-03-0.119D-02-0.309D-02 Coeff: -0.609D-02-0.919D-02 0.182D-01 0.718D-01 0.309D+00 0.621D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=4.13D-06 DE=-9.29D-10 OVMax= 4.73D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.72D-01 CP: 7.19D-01 7.66D-01 9.35D-01 9.15D-01 7.92D-01 CP: 8.51D-01 7.78D-01 E= -2465.49741973965 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2465.49741973965 IErMin=13 ErrMin= 8.94D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.324D-04 0.126D-04 0.310D-04-0.939D-04-0.344D-03 Coeff-Com: -0.162D-02-0.559D-02-0.837D-02 0.153D-02 0.955D-01 0.333D+00 Coeff-Com: 0.586D+00 Coeff: -0.169D-04 0.324D-04 0.126D-04 0.310D-04-0.939D-04-0.344D-03 Coeff: -0.162D-02-0.559D-02-0.837D-02 0.153D-02 0.955D-01 0.333D+00 Coeff: 0.586D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.34D-06 DE=-1.66D-10 OVMax= 1.64D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.25D-09 CP: 9.92D-01 2.07D+00 5.04D-01 6.57D-01 7.72D-01 CP: 7.19D-01 7.67D-01 9.35D-01 9.17D-01 7.98D-01 CP: 8.74D-01 8.38D-01 7.89D-01 E= -2465.49741973962 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2465.49741973965 IErMin=14 ErrMin= 3.30D-08 ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05-0.264D-05 0.770D-05 0.514D-04 0.115D-03 0.244D-03 Coeff-Com: 0.135D-04-0.158D-02-0.688D-02-0.898D-02 0.476D-02 0.831D-01 Coeff-Com: 0.305D+00 0.624D+00 Coeff: 0.114D-05-0.264D-05 0.770D-05 0.514D-04 0.115D-03 0.244D-03 Coeff: 0.135D-04-0.158D-02-0.688D-02-0.898D-02 0.476D-02 0.831D-01 Coeff: 0.305D+00 0.624D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=5.80D-07 DE= 2.73D-11 OVMax= 6.64D-07 SCF Done: E(RB3LYP) = -2465.49741974 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0387 KE= 2.373719748477D+03 PE=-1.559002215629D+04 EE= 5.840922155908D+03 Leave Link 502 at Mon Dec 8 20:07:08 2025, MaxMem= 4026531840 cpu: 1067.0 elap: 44.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:07:08 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= 19306 NPrTT= 120500 LenC2= 16046 LenP2D= 53654. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:07:09 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:07:09 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:07:19 2025, MaxMem= 4026531840 cpu: 248.4 elap: 10.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-9.45993109D+00-3.99936590D-01 1.49560516D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.004773856 0.008832092 0.002131764 2 8 -0.001490485 -0.002449835 0.001376172 3 8 -0.001945429 0.001073228 -0.000046635 4 8 0.005494041 -0.003550472 0.000393880 5 6 -0.003388784 -0.000429064 0.002391019 6 1 -0.001414130 -0.001288639 -0.000747554 7 1 -0.003794083 0.001016574 0.000808499 8 6 0.004326302 0.001307086 -0.001135636 9 1 0.001004470 -0.000590910 0.001435909 10 8 -0.006817800 -0.006452533 -0.005067608 11 6 0.000584453 0.004231570 0.000772524 12 1 0.001126914 0.002209894 0.000793474 13 7 0.002369815 -0.003933046 0.002906862 14 6 -0.000059119 -0.003027676 0.000707684 15 1 0.001569119 -0.000393714 -0.002097343 16 7 -0.000021299 0.000523061 -0.007769935 17 6 -0.001966379 0.001274248 0.007885039 18 6 -0.002251449 -0.000119022 -0.000271451 19 8 -0.000410394 0.001373814 0.000146460 20 7 -0.000906216 -0.000409710 0.000742397 21 1 -0.000452292 0.000178799 0.000064287 22 6 -0.001912301 0.000870636 -0.000511408 23 7 0.000839260 -0.000828511 0.001944712 24 1 0.000003628 -0.000161911 -0.000255264 25 1 -0.000503430 -0.000223090 -0.000609528 26 7 0.001791280 -0.001003784 -0.000083860 27 6 -0.000650581 0.002494106 -0.005241980 28 6 0.001274968 0.007098252 0.006574649 29 1 0.006254385 0.003686689 0.004037573 30 6 0.008555232 -0.003225753 -0.003396912 31 1 -0.000131752 -0.001478939 0.001015679 32 1 -0.001069437 -0.000459552 0.001538484 33 8 -0.009842555 0.001479266 -0.001350097 34 78 -0.003588017 0.001186558 0.000358194 35 7 -0.007496118 0.008141568 0.002617933 36 7 0.000954343 -0.000681830 0.000514491 37 7 0.005226461 0.002369713 0.006059927 38 1 0.000794440 0.000054396 -0.001371960 39 1 -0.007712909 -0.001170297 -0.005323908 40 1 -0.001669729 -0.000658212 0.000130714 41 1 -0.000162168 -0.000675556 0.000277600 42 1 0.001346172 -0.000127159 -0.001835119 43 1 0.000185457 0.000812819 0.000000689 44 1 0.011626297 -0.020085635 -0.006754437 45 1 0.002429439 -0.000045551 -0.001598547 46 1 0.005138185 0.009455218 -0.001782103 47 15 -0.001881534 -0.020620046 -0.000321770 48 8 -0.000264010 0.004766355 -0.000233981 49 8 -0.004023211 0.010368974 -0.003611800 50 8 0.002624742 0.005855745 0.003349152 51 6 -0.002689078 -0.001114357 -0.000211140 52 1 0.000149727 0.000518570 0.000015924 53 1 0.000648623 0.000274415 0.000289913 54 1 -0.000368585 -0.000673456 -0.000243773 55 8 -0.002811142 -0.005755408 0.001398653 56 6 0.001237617 0.001949464 0.000740527 57 1 0.000002682 0.000297144 -0.000563689 58 1 -0.000675546 -0.000117112 -0.000263452 59 1 0.000038053 -0.001949477 -0.000719897 ------------------------------------------------------------------- Cartesian Forces: Max 0.020620046 RMS 0.003904521 Leave Link 716 at Mon Dec 8 20:07:19 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 0.026811435 RMS 0.006065480 Search for a local minimum. Step number 82 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60655D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 82 80 DE= 1.26D-02 DEPred=-1.73D-02 R=-7.27D-01 Trust test=-7.27D-01 RLast= 6.47D-01 DXMaxT set to 2.39D-01 ITU= -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72698. Iteration 1 RMS(Cart)= 0.23107244 RMS(Int)= 0.00915555 Iteration 2 RMS(Cart)= 0.04843531 RMS(Int)= 0.00031450 Iteration 3 RMS(Cart)= 0.00073160 RMS(Int)= 0.00005394 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005394 ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 2.39D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81192 -0.00138 -0.00202 0.00000 -0.00202 2.80990 R2 2.88251 -0.00076 0.00017 0.00000 0.00017 2.88268 R3 3.16889 -0.00249 0.00925 0.00000 0.00925 3.17814 R4 3.14338 0.00249 -0.00009 0.00000 -0.00009 3.14329 R5 2.71502 0.00119 0.00613 0.00000 0.00613 2.72115 R6 2.06480 0.00107 0.00136 0.00000 0.00136 2.06616 R7 2.08177 -0.00323 -0.01263 0.00000 -0.01263 2.06913 R8 2.88800 -0.00031 0.00486 0.00000 0.00486 2.89286 R9 2.07773 -0.00076 -0.00235 0.00000 -0.00235 2.07538 R10 2.76025 0.01366 0.02294 0.00000 0.02294 2.78319 R11 2.89051 0.00385 0.01270 0.00000 0.01272 2.90323 R12 2.64396 0.00226 0.01181 0.00000 0.01179 2.65575 R13 2.06438 -0.00014 -0.00106 0.00000 -0.00106 2.06332 R14 2.86131 -0.00598 -0.00004 0.00000 -0.00004 2.86128 R15 2.89585 -0.00133 0.00168 0.00000 0.00167 2.89751 R16 2.56399 -0.00706 -0.00228 0.00000 -0.00228 2.56172 R17 2.60235 0.00218 -0.00197 0.00000 -0.00197 2.60038 R18 2.04351 0.00210 0.00406 0.00000 0.00406 2.04757 R19 2.50636 -0.01351 -0.00340 0.00000 -0.00340 2.50296 R20 2.61662 0.00777 0.00798 0.00000 0.00798 2.62460 R21 3.89436 0.00104 0.00937 0.00000 0.00938 3.90374 R22 2.68316 0.00271 0.00524 0.00000 0.00523 2.68839 R23 2.63839 0.00654 0.00753 0.00000 0.00752 2.64591 R24 2.33896 -0.00090 0.00008 0.00000 0.00008 2.33903 R25 2.67724 0.00032 -0.00095 0.00000 -0.00094 2.67629 R26 1.91615 0.00042 0.00059 0.00000 0.00059 1.91674 R27 2.60833 0.00078 -0.00109 0.00000 -0.00108 2.60725 R28 2.57071 -0.00121 -0.00063 0.00000 -0.00063 2.57009 R29 2.48339 0.00280 0.00319 0.00000 0.00320 2.48658 R30 1.90771 0.00005 -0.00063 0.00000 -0.00063 1.90708 R31 1.90403 0.00037 -0.00019 0.00000 -0.00019 1.90384 R32 2.55293 -0.00102 -0.00022 0.00000 -0.00023 2.55270 R33 2.06130 -0.00242 -0.00849 0.00000 -0.00849 2.05281 R34 2.94333 -0.02029 -0.03779 0.00000 -0.03780 2.90553 R35 2.64948 -0.01391 -0.01072 0.00000 -0.01072 2.63876 R36 2.06252 0.00045 0.00205 0.00000 0.00205 2.06457 R37 2.07617 -0.00151 -0.00620 0.00000 -0.00620 2.06997 R38 3.21568 -0.00320 0.01660 0.00000 0.01660 3.23228 R39 3.91652 0.00648 0.01373 0.00000 0.01373 3.93025 R40 3.98777 -0.00148 0.00028 0.00000 0.00028 3.98805 R41 3.95651 -0.00254 0.00033 0.00000 0.00032 3.95684 R42 1.99664 -0.01964 -0.00481 0.00000 -0.00481 1.99182 R43 1.93219 -0.00097 0.00040 0.00000 0.00040 1.93259 R44 1.94914 0.00134 0.02120 0.00000 0.02120 1.97033 R45 1.92600 0.00075 0.00183 0.00000 0.00183 1.92783 R46 1.96120 -0.00168 -0.00163 0.00000 -0.00163 1.95957 R47 1.93077 -0.00010 -0.00039 0.00000 -0.00039 1.93038 R48 1.92644 0.00000 0.00059 0.00000 0.00059 1.92703 R49 2.01487 -0.00286 -0.00789 0.00000 -0.00789 2.00698 R50 1.93165 -0.00034 -0.00214 0.00000 -0.00214 1.92951 R51 2.83435 -0.00227 -0.00692 0.00000 -0.00692 2.82743 R52 2.88065 -0.00483 0.00233 0.00000 0.00233 2.88298 R53 3.06927 0.00552 0.00071 0.00000 0.00071 3.06998 R54 2.70036 -0.00243 -0.00130 0.00000 -0.00130 2.69906 R55 2.07013 0.00052 0.00001 0.00000 0.00001 2.07014 R56 2.07148 0.00047 0.00099 0.00000 0.00099 2.07248 R57 2.06459 0.00030 0.00077 0.00000 0.00077 2.06536 R58 2.70186 0.00057 0.00101 0.00000 0.00101 2.70288 R59 2.06661 0.00030 0.00081 0.00000 0.00081 2.06741 R60 2.06810 0.00070 0.00085 0.00000 0.00085 2.06894 R61 2.07882 -0.00190 -0.00409 0.00000 -0.00409 2.07472 A1 2.17958 0.00055 -0.01094 0.00000 -0.01087 2.16871 A2 1.91685 0.00307 0.00329 0.00000 0.00341 1.92025 A3 1.95263 -0.00314 0.00001 0.00000 0.00018 1.95281 A4 1.83571 -0.00460 -0.00712 0.00000 -0.00718 1.82853 A5 1.82443 -0.00454 -0.02112 0.00000 -0.02110 1.80334 A6 1.68886 0.01141 0.04984 0.00000 0.04990 1.73876 A7 2.16805 0.01540 -0.02666 0.00000 -0.02666 2.14139 A8 1.92782 0.00308 -0.02349 0.00000 -0.02348 1.90435 A9 1.92464 -0.00306 -0.00245 0.00000 -0.00259 1.92205 A10 1.87425 -0.00125 0.05122 0.00000 0.05116 1.92541 A11 1.89958 0.00127 0.01229 0.00000 0.01238 1.91196 A12 1.94025 0.00601 -0.00698 0.00000 -0.00698 1.93327 A13 1.89715 -0.00628 -0.03052 0.00000 -0.03051 1.86664 A14 1.89632 0.00691 -0.02290 0.00000 -0.02293 1.87338 A15 1.95276 0.00789 0.00090 0.00000 0.00102 1.95378 A16 2.01788 -0.01841 0.02596 0.00000 0.02595 2.04383 A17 1.87553 -0.00534 0.00502 0.00000 0.00500 1.88053 A18 1.92423 0.00379 -0.01053 0.00000 -0.01058 1.91365 A19 1.79106 0.00559 0.00177 0.00000 0.00184 1.79289 A20 1.95000 -0.01496 -0.01883 0.00000 -0.01892 1.93108 A21 1.91341 0.00889 0.02169 0.00000 0.02164 1.93505 A22 1.92462 -0.02466 -0.02586 0.00000 -0.02582 1.89880 A23 1.84588 0.00827 0.00613 0.00000 0.00617 1.85205 A24 1.81547 0.00818 0.01946 0.00000 0.01942 1.83489 A25 2.04354 -0.01278 -0.01088 0.00000 -0.01084 2.03270 A26 1.92103 0.00992 -0.01318 0.00000 -0.01314 1.90789 A27 2.13687 -0.02428 -0.01370 0.00000 -0.01366 2.12321 A28 2.28594 0.01981 0.00286 0.00000 0.00292 2.28886 A29 1.85766 0.00468 0.00822 0.00000 0.00827 1.86592 A30 2.14298 -0.00228 0.00412 0.00000 0.00413 2.14711 A31 1.97159 0.00152 -0.00632 0.00000 -0.00631 1.96528 A32 2.16303 0.00040 0.00351 0.00000 0.00352 2.16655 A33 1.83350 0.00407 0.00736 0.00000 0.00740 1.84090 A34 1.98850 -0.00639 -0.00567 0.00000 -0.00565 1.98285 A35 2.43949 0.00259 0.00020 0.00000 0.00016 2.43965 A36 2.28790 0.00566 0.00937 0.00000 0.00937 2.29728 A37 1.90516 -0.00502 -0.00689 0.00000 -0.00687 1.89828 A38 2.08866 -0.00091 -0.00210 0.00000 -0.00212 2.08654 A39 2.26005 0.00106 0.00202 0.00000 0.00202 2.26207 A40 1.92677 0.00021 0.00263 0.00000 0.00263 1.92941 A41 2.09536 -0.00130 -0.00451 0.00000 -0.00451 2.09085 A42 1.98754 0.00017 0.00062 0.00000 0.00063 1.98816 A43 2.19153 0.00016 -0.00095 0.00000 -0.00094 2.19058 A44 2.10371 -0.00035 0.00053 0.00000 0.00054 2.10424 A45 2.05092 -0.00159 -0.00465 0.00000 -0.00465 2.04627 A46 2.15078 0.00099 0.00171 0.00000 0.00171 2.15249 A47 2.08140 0.00060 0.00291 0.00000 0.00291 2.08431 A48 2.03505 -0.00029 -0.00024 0.00000 -0.00024 2.03481 A49 2.13231 0.00012 0.00063 0.00000 0.00063 2.13295 A50 2.05969 -0.00008 -0.00079 0.00000 -0.00079 2.05890 A51 1.98069 -0.00026 0.00124 0.00000 0.00122 1.98191 A52 1.85385 -0.00459 -0.00163 0.00000 -0.00155 1.85230 A53 2.20628 0.00499 0.00354 0.00000 0.00361 2.20989 A54 2.22270 -0.00028 -0.00176 0.00000 -0.00172 2.22098 A55 1.86897 -0.00098 0.02958 0.00000 0.02951 1.89848 A56 1.76559 0.00145 0.00235 0.00000 0.00235 1.76795 A57 2.00925 0.00750 0.03190 0.00000 0.03187 2.04111 A58 1.87344 -0.00112 -0.00778 0.00000 -0.00764 1.86580 A59 1.90950 -0.00440 -0.04508 0.00000 -0.04487 1.86462 A60 2.02480 -0.00239 -0.00785 0.00000 -0.00765 2.01715 A61 1.72495 0.00444 0.00856 0.00000 0.00858 1.73353 A62 2.00372 0.00135 -0.01732 0.00000 -0.01726 1.98647 A63 1.90410 -0.00357 0.01601 0.00000 0.01618 1.92028 A64 2.00766 -0.00897 -0.02550 0.00000 -0.02547 1.98219 A65 1.91242 0.00648 0.02479 0.00000 0.02492 1.93734 A66 1.90316 0.00081 -0.00327 0.00000 -0.00339 1.89977 A67 2.03818 -0.02681 -0.06677 0.00000 -0.06677 1.97141 A68 1.56958 0.01165 0.03468 0.00000 0.03466 1.60425 A69 1.55741 -0.00537 -0.00551 0.00000 -0.00551 1.55191 A70 1.49978 -0.00634 -0.01857 0.00000 -0.01858 1.48119 A71 1.67411 -0.00187 -0.01203 0.00000 -0.01201 1.66210 A72 2.06407 0.01017 0.09038 0.00000 0.09055 2.15462 A73 1.93050 0.00037 -0.01980 0.00000 -0.01976 1.91073 A74 1.83636 0.00708 0.01144 0.00000 0.01162 1.84799 A75 1.82208 -0.00452 -0.02333 0.00000 -0.02328 1.79880 A76 1.90811 -0.01208 -0.05640 0.00000 -0.05615 1.85197 A77 1.89943 -0.00215 -0.01225 0.00000 -0.01224 1.88719 A78 1.98313 0.00082 0.01036 0.00000 0.01037 1.99351 A79 1.86533 -0.00082 0.00606 0.00000 0.00608 1.87141 A80 1.94362 -0.00047 -0.00771 0.00000 -0.00771 1.93591 A81 1.88126 -0.00030 0.00190 0.00000 0.00194 1.88320 A82 1.87708 0.00127 0.00149 0.00000 0.00149 1.87857 A83 1.91194 -0.00058 -0.01299 0.00000 -0.01300 1.89895 A84 2.01592 0.00118 -0.01395 0.00000 -0.01396 2.00196 A85 1.74744 -0.00490 -0.00561 0.00000 -0.00557 1.74187 A86 2.02000 0.00059 0.01610 0.00000 0.01608 2.03608 A87 1.89692 -0.00111 -0.00062 0.00000 -0.00058 1.89634 A88 1.87227 -0.00003 0.00133 0.00000 0.00130 1.87358 A89 1.90321 0.00423 0.00216 0.00000 0.00219 1.90539 A90 1.88949 0.00182 0.01255 0.00000 0.01257 1.90206 A91 1.88665 -0.01258 -0.04269 0.00000 -0.04264 1.84401 A92 1.70465 -0.00087 -0.00404 0.00000 -0.00397 1.70068 A93 2.09257 0.00941 0.02302 0.00000 0.02303 2.11560 A94 1.95656 -0.00052 0.01333 0.00000 0.01337 1.96993 A95 1.89275 0.00003 -0.01096 0.00000 -0.01083 1.88192 A96 2.11108 -0.00305 -0.00984 0.00000 -0.00984 2.10124 A97 1.89109 0.00029 -0.00147 0.00000 -0.00147 1.88961 A98 1.89964 0.00099 0.00504 0.00000 0.00504 1.90467 A99 1.94429 -0.00125 -0.00400 0.00000 -0.00400 1.94029 A100 1.90303 -0.00034 -0.00079 0.00000 -0.00079 1.90223 A101 1.92100 0.00034 0.00138 0.00000 0.00138 1.92238 A102 1.90427 -0.00001 -0.00007 0.00000 -0.00007 1.90420 A103 2.03837 -0.00191 0.00441 0.00000 0.00441 2.04278 A104 1.92944 0.00044 0.00159 0.00000 0.00159 1.93103 A105 1.87140 0.00017 -0.00073 0.00000 -0.00073 1.87067 A106 1.92742 0.00091 0.00769 0.00000 0.00769 1.93511 A107 1.91418 -0.00032 -0.00020 0.00000 -0.00020 1.91398 A108 1.91243 -0.00091 -0.00430 0.00000 -0.00429 1.90814 A109 1.90849 -0.00029 -0.00409 0.00000 -0.00409 1.90441 A110 3.23153 -0.00724 -0.01754 0.00000 -0.01752 3.21401 A111 3.17389 -0.00821 -0.03060 0.00000 -0.03059 3.14330 A112 2.86825 0.00068 0.00128 0.00000 0.00130 2.86955 A113 3.08084 0.00569 0.00064 0.00000 0.00064 3.08149 D1 -0.05178 0.00153 0.05094 0.00000 0.05085 -0.00093 D2 2.33397 0.00091 0.03345 0.00000 0.03345 2.36742 D3 -2.08002 -0.00120 0.02545 0.00000 0.02553 -2.05448 D4 -0.66362 -0.00427 0.00704 0.00000 0.00706 -0.65656 D5 -3.06854 0.00159 0.03933 0.00000 0.03944 -3.02910 D6 1.33589 0.00384 0.03671 0.00000 0.03659 1.37247 D7 0.60021 0.00366 0.05744 0.00000 0.05738 0.65759 D8 -1.50017 0.00207 0.05866 0.00000 0.05863 -1.44154 D9 2.71863 0.01204 0.06646 0.00000 0.06655 2.78518 D10 -3.08719 -0.00943 0.00132 0.00000 0.00140 -3.08578 D11 -1.01933 -0.00686 -0.00640 0.00000 -0.00635 -1.02568 D12 1.02240 -0.00649 0.01535 0.00000 0.01538 1.03778 D13 -0.97658 -0.00286 0.00117 0.00000 0.00120 -0.97538 D14 1.09128 -0.00029 -0.00656 0.00000 -0.00655 1.08473 D15 3.13301 0.00008 0.01519 0.00000 0.01518 -3.13500 D16 1.11391 -0.00164 -0.00673 0.00000 -0.00678 1.10713 D17 -3.10142 0.00093 -0.01446 0.00000 -0.01453 -3.11595 D18 -1.05970 0.00131 0.00729 0.00000 0.00720 -1.05249 D19 2.42454 -0.01822 0.03501 0.00000 0.03504 2.45958 D20 -1.77848 -0.00854 0.01068 0.00000 0.01072 -1.76776 D21 0.25041 -0.00387 0.00169 0.00000 0.00170 0.25211 D22 -0.80174 -0.00107 -0.01945 0.00000 -0.01938 -0.82112 D23 -2.76066 -0.00011 -0.02221 0.00000 -0.02219 -2.78285 D24 1.32532 -0.00254 -0.03352 0.00000 -0.03351 1.29181 D25 -2.96079 0.00056 0.00062 0.00000 0.00067 -2.96013 D26 1.36347 0.00153 -0.00215 0.00000 -0.00214 1.36133 D27 -0.83373 -0.00091 -0.01346 0.00000 -0.01346 -0.84720 D28 1.32879 0.00229 -0.00166 0.00000 -0.00161 1.32718 D29 -0.63013 0.00325 -0.00443 0.00000 -0.00442 -0.63455 D30 -2.82734 0.00082 -0.01574 0.00000 -0.01574 -2.84307 D31 2.46652 -0.00605 -0.00273 0.00000 -0.00283 2.46369 D32 -1.82788 -0.00490 0.01798 0.00000 0.01798 -1.80991 D33 0.24849 -0.00132 -0.00736 0.00000 -0.00737 0.24112 D34 0.72635 -0.01727 -0.08272 0.00000 -0.08277 0.64357 D35 -2.50579 -0.01385 -0.11667 0.00000 -0.11679 -2.62258 D36 2.77666 -0.01411 -0.05955 0.00000 -0.05952 2.71714 D37 -0.45548 -0.01069 -0.09350 0.00000 -0.09354 -0.54902 D38 -1.30362 -0.01867 -0.06816 0.00000 -0.06803 -1.37165 D39 1.74743 -0.01525 -0.10211 0.00000 -0.10205 1.64538 D40 -0.62479 -0.00003 -0.00197 0.00000 -0.00198 -0.62677 D41 -2.77020 0.00722 0.03110 0.00000 0.03112 -2.73908 D42 1.37129 0.00797 0.03552 0.00000 0.03547 1.40676 D43 -2.76177 -0.00968 -0.02782 0.00000 -0.02783 -2.78961 D44 1.37601 -0.00242 0.00525 0.00000 0.00527 1.38127 D45 -0.76569 -0.00168 0.00967 0.00000 0.00961 -0.75608 D46 1.45396 -0.01935 -0.03578 0.00000 -0.03578 1.41818 D47 -0.69145 -0.01209 -0.00272 0.00000 -0.00268 -0.69412 D48 -2.83314 -0.01135 0.00170 0.00000 0.00167 -2.83147 D49 -0.19228 0.00062 -0.03542 0.00000 -0.03544 -0.22772 D50 3.05869 0.00407 -0.04956 0.00000 -0.04960 3.00909 D51 3.02055 -0.00320 -0.00876 0.00000 -0.00873 3.01182 D52 -0.01167 0.00025 -0.02290 0.00000 -0.02289 -0.03456 D53 -3.09658 0.00280 0.06084 0.00000 0.06075 -3.03583 D54 0.07186 -0.00180 0.02866 0.00000 0.02858 0.10045 D55 -0.03464 0.00447 0.02966 0.00000 0.02963 -0.00501 D56 3.13380 -0.00013 -0.00252 0.00000 -0.00253 3.13127 D57 0.05285 -0.00483 0.00589 0.00000 0.00591 0.05875 D58 3.01718 -0.00331 0.01382 0.00000 0.01387 3.03104 D59 -2.97791 -0.00114 -0.00847 0.00000 -0.00847 -2.98639 D60 -0.01359 0.00037 -0.00053 0.00000 -0.00051 -0.01410 D61 3.00831 0.00211 0.02171 0.00000 0.02170 3.03001 D62 -0.07344 0.00771 0.01344 0.00000 0.01346 -0.05998 D63 0.11895 0.00145 0.01096 0.00000 0.01092 0.12987 D64 -2.96280 0.00705 0.00270 0.00000 0.00268 -2.96012 D65 0.91995 -0.01208 -0.04402 0.00000 -0.04402 0.87593 D66 -2.28867 -0.00436 -0.03512 0.00000 -0.03510 -2.32377 D67 -2.48847 -0.01030 -0.03147 0.00000 -0.03141 -2.51988 D68 0.58610 -0.00259 -0.02257 0.00000 -0.02249 0.56361 D69 -2.01314 -0.00242 -0.01988 0.00000 -0.01982 -2.03297 D70 -0.05431 -0.00575 -0.02621 0.00000 -0.02617 -0.08048 D71 1.93678 -0.00179 -0.01643 0.00000 -0.01643 1.92035 D72 0.71478 -0.00412 -0.01793 0.00000 -0.01797 0.69681 D73 2.67361 -0.00745 -0.02426 0.00000 -0.02432 2.64929 D74 -1.61848 -0.00349 -0.01447 0.00000 -0.01458 -1.63307 D75 -0.09017 0.00448 0.00275 0.00000 0.00278 -0.08739 D76 3.10034 0.00524 -0.00086 0.00000 -0.00082 3.09952 D77 2.98635 -0.00169 0.01168 0.00000 0.01168 2.99803 D78 -0.10631 -0.00093 0.00807 0.00000 0.00808 -0.09824 D79 0.06769 -0.00805 -0.02735 0.00000 -0.02741 0.04028 D80 -3.10109 -0.00329 0.00516 0.00000 0.00514 -3.09595 D81 -3.02200 -0.00347 -0.03491 0.00000 -0.03497 -3.05697 D82 0.09241 0.00129 -0.00240 0.00000 -0.00243 0.08998 D83 -3.10960 0.00006 0.00321 0.00000 0.00321 -3.10639 D84 0.06295 0.00060 -0.00647 0.00000 -0.00646 0.05649 D85 0.07561 0.00066 -0.00018 0.00000 -0.00017 0.07544 D86 -3.03502 0.00120 -0.00986 0.00000 -0.00984 -3.04487 D87 -3.11415 -0.00016 0.00027 0.00000 0.00027 -3.11389 D88 0.01296 -0.00032 -0.00185 0.00000 -0.00186 0.01111 D89 0.06031 0.00040 -0.01000 0.00000 -0.01000 0.05031 D90 -3.09576 0.00025 -0.01212 0.00000 -0.01212 -3.10788 D91 -3.02361 0.00015 -0.00990 0.00000 -0.00990 -3.03350 D92 -0.24302 -0.00064 -0.01128 0.00000 -0.01128 -0.25431 D93 0.13187 0.00030 -0.00785 0.00000 -0.00785 0.12401 D94 2.91245 -0.00050 -0.00924 0.00000 -0.00924 2.90321 D95 -0.04144 0.00045 0.00814 0.00000 0.00814 -0.03331 D96 3.08543 0.00027 0.00591 0.00000 0.00591 3.09134 D97 3.09830 0.00451 0.03249 0.00000 0.03250 3.13080 D98 -0.01085 -0.00101 -0.00636 0.00000 -0.00635 -0.01720 D99 0.75674 -0.00539 0.00137 0.00000 0.00133 0.75808 D100 2.89932 -0.00521 -0.02576 0.00000 -0.02582 2.87349 D101 -1.23284 -0.00558 -0.02965 0.00000 -0.02961 -1.26244 D102 -1.19877 -0.00454 -0.02951 0.00000 -0.02953 -1.22831 D103 0.94380 -0.00436 -0.05664 0.00000 -0.05669 0.88711 D104 3.09483 -0.00473 -0.06053 0.00000 -0.06047 3.03436 D105 2.94355 0.00371 0.03873 0.00000 0.03875 2.98229 D106 -1.19706 0.00389 0.01160 0.00000 0.01159 -1.18547 D107 0.95397 0.00352 0.00770 0.00000 0.00781 0.96177 D108 -1.76316 -0.00495 -0.13551 0.00000 -0.13562 -1.89878 D109 0.34188 -0.00439 -0.11029 0.00000 -0.11003 0.23185 D110 2.46367 -0.01104 -0.15844 0.00000 -0.15858 2.30509 D111 1.70244 0.00017 -0.02818 0.00000 -0.02815 1.67429 D112 -0.58915 -0.00405 -0.03547 0.00000 -0.03557 -0.62472 D113 -2.54963 -0.00021 -0.01124 0.00000 -0.01117 -2.56081 D114 0.18514 -0.00282 -0.02832 0.00000 -0.02846 0.15668 D115 2.28390 -0.00104 -0.00827 0.00000 -0.00840 2.27549 D116 -1.95091 0.00060 -0.02620 0.00000 -0.02621 -1.97712 D117 3.04851 -0.00125 -0.02613 0.00000 -0.02618 3.02232 D118 -1.13592 0.00053 -0.00608 0.00000 -0.00613 -1.14205 D119 0.91246 0.00217 -0.02401 0.00000 -0.02394 0.88852 D120 -2.67507 -0.00407 -0.02073 0.00000 -0.02071 -2.69578 D121 -0.62212 -0.00250 -0.00721 0.00000 -0.00721 -0.62933 D122 1.46352 -0.00231 -0.01475 0.00000 -0.01473 1.44879 D123 -0.60316 0.00069 0.00170 0.00000 0.00176 -0.60140 D124 1.44979 0.00226 0.01522 0.00000 0.01526 1.46505 D125 -2.74776 0.00245 0.00768 0.00000 0.00774 -2.74002 D126 1.45360 0.00010 -0.02542 0.00000 -0.02537 1.42823 D127 -2.77663 0.00167 -0.01190 0.00000 -0.01188 -2.78851 D128 -0.69099 0.00185 -0.01944 0.00000 -0.01939 -0.71039 D129 -2.89224 0.00138 0.00692 0.00000 0.00689 -2.88536 D130 -0.81948 0.00095 0.01968 0.00000 0.01964 -0.79985 D131 1.26807 -0.00053 0.00329 0.00000 0.00323 1.27130 D132 0.52269 0.00070 0.00564 0.00000 0.00559 0.52828 D133 2.59545 0.00026 0.01840 0.00000 0.01834 2.61378 D134 -1.60018 -0.00122 0.00200 0.00000 0.00193 -1.59825 D135 -3.03173 0.00701 0.01749 0.00000 0.01751 -3.01422 D136 -0.99895 0.00315 0.00748 0.00000 0.00748 -0.99147 D137 1.04315 0.00537 0.01372 0.00000 0.01376 1.05691 D138 0.17061 0.00131 0.01685 0.00000 0.01687 0.18747 D139 2.20340 -0.00254 0.00683 0.00000 0.00684 2.21023 D140 -2.03770 -0.00032 0.01307 0.00000 0.01311 -2.02458 D141 -1.82566 -0.00509 -0.02773 0.00000 -0.02776 -1.85342 D142 0.15221 -0.00364 -0.01120 0.00000 -0.01120 0.14101 D143 2.50198 0.00899 0.02294 0.00000 0.02296 2.52495 D144 2.27919 -0.00046 0.00389 0.00000 0.00389 2.28308 D145 -1.93679 -0.00015 0.00493 0.00000 0.00493 -1.93185 D146 0.16361 -0.00029 0.00562 0.00000 0.00563 0.16924 D147 0.85765 0.00005 0.00718 0.00000 0.00718 0.86483 D148 2.94355 0.00002 0.00741 0.00000 0.00741 2.95096 D149 -1.26173 0.00030 0.00637 0.00000 0.00637 -1.25536 Item Value Threshold Converged? Maximum Force 0.026811 0.000450 NO RMS Force 0.006065 0.000300 NO Maximum Displacement 1.112239 0.001800 NO RMS Displacement 0.275095 0.001200 NO Predicted change in Energy=-3.443080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:07:19 2025, MaxMem= 4026531840 cpu: 1.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.129403 14.504544 -1.313814 2 8 0 21.058390 14.256973 -2.448129 3 8 0 20.292175 13.899758 0.077132 4 8 0 19.974161 16.157763 -1.046948 5 6 0 20.668300 17.141643 -1.836673 6 1 0 20.697670 16.809131 -2.877836 7 1 0 21.689873 17.271052 -1.464472 8 6 0 19.975334 18.501706 -1.720542 9 1 0 20.507061 19.197573 -2.383249 10 8 0 18.571867 18.443918 -2.163359 11 6 0 17.757373 19.232270 -1.332609 12 1 0 16.995707 19.753517 -1.915990 13 7 0 16.986620 18.322325 -0.399597 14 6 0 17.542433 17.200162 0.119519 15 1 0 18.470014 16.776751 -0.247013 16 7 0 16.773146 16.626513 1.032454 17 6 0 15.606917 17.380223 1.060995 18 6 0 14.375167 17.189668 1.746830 19 8 0 13.998738 16.238158 2.443241 20 7 0 13.495569 18.271553 1.498734 21 1 0 12.611119 18.203476 1.990578 22 6 0 13.750243 19.334671 0.657014 23 7 0 12.797337 20.301039 0.568772 24 1 0 12.948830 21.023199 -0.119696 25 1 0 11.859687 20.163407 0.910631 26 7 0 14.862346 19.458353 -0.035356 27 6 0 15.750187 18.464918 0.187299 28 6 0 19.861909 19.111733 -0.315092 29 1 0 19.504166 18.348084 0.369681 30 6 0 18.709704 20.110502 -0.512378 31 1 0 18.279620 20.471989 0.424618 32 1 0 19.033516 20.970708 -1.108236 33 8 0 21.028607 19.639679 0.241631 34 78 0 17.491500 14.806261 1.694308 35 7 0 19.378104 15.603397 2.056057 36 7 0 15.556454 13.999694 1.451868 37 7 0 18.455658 12.952418 1.828270 38 1 0 17.874094 12.150992 1.584601 39 1 0 19.193997 13.077789 1.075224 40 1 0 18.914154 12.737511 2.714921 41 1 0 15.417400 13.099936 1.912124 42 1 0 14.887899 14.675924 1.865429 43 1 0 15.332948 13.878978 0.462443 44 1 0 19.591357 16.634674 2.011748 45 1 0 19.682897 15.344556 2.997325 46 1 0 20.017253 15.146091 1.370863 47 15 0 21.642160 18.692625 1.527043 48 8 0 22.698751 17.776426 0.995215 49 8 0 20.418574 18.148452 2.257927 50 8 0 22.250412 19.910322 2.413863 51 6 0 23.661193 20.124374 2.476043 52 1 0 23.856696 21.184153 2.279311 53 1 0 24.018277 19.876523 3.482932 54 1 0 24.187224 19.502918 1.746934 55 8 0 18.555978 14.137801 -1.709537 56 6 0 18.129026 14.453252 -3.037680 57 1 0 18.843115 14.071287 -3.773260 58 1 0 17.155457 13.975067 -3.186577 59 1 0 18.020128 15.538138 -3.166281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1079010 0.0850179 0.0664099 Leave Link 202 at Mon Dec 8 20:07:20 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4907.0856197706 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:07:20 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= 19306 NPrTT= 120500 LenC2= 16066 LenP2D= 53596. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.15D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 568 569 569 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:07:20 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:07:20 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.133292 0.126942 0.120575 Rot= 0.999997 0.000876 -0.000897 0.002112 Ang= 0.28 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.280385 -0.247902 -0.285503 Rot= 0.999984 -0.000615 0.003603 -0.004360 Ang= -0.65 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.73D-01 Max alpha theta= 10.583 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:07:21 2025, MaxMem= 4026531840 cpu: 10.1 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51185719088 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51185719088 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 69.257 Goal= None Shift= 0.000 GapD= 69.257 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.24D-04 MaxDP=1.63D-02 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.24D-04 CP: 1.00D+00 E= -2465.51317999241 Delta-E= -0.001322801533 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51317999241 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.430D+00 0.570D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.424D+00 0.576D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=9.34D-03 DE=-1.32D-03 OVMax= 8.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.43D-05 CP: 1.00D+00 8.74D-01 E= -2465.51373809968 Delta-E= -0.000558107263 Rises=F Damp=F DIIS: error= 9.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51373809968 IErMin= 3 ErrMin= 9.79D-04 ErrMax= 9.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03 Coeff-Com: 0.596D-02 0.370D+00 0.624D+00 Coeff-En: 0.000D+00 0.291D+00 0.709D+00 Coeff: 0.590D-02 0.370D+00 0.625D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=3.76D-03 DE=-5.58D-04 OVMax= 3.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 9.48D-01 6.67D-01 E= -2465.51401875387 Delta-E= -0.000280654197 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51401875387 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.101D-01 0.201D+00 0.369D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D-01 0.201D+00 0.369D+00 0.440D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=7.40D-04 DE=-2.81D-04 OVMax= 7.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 9.50D-01 6.95D-01 5.90D-01 E= -2465.51403571666 Delta-E= -0.000016962782 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51403571666 IErMin= 5 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-07 BMatP= 2.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.573D-01 0.107D+00 0.206D+00 0.635D+00 Coeff: -0.536D-02 0.573D-01 0.107D+00 0.206D+00 0.635D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.43D-04 DE=-1.70D-05 OVMax= 1.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 9.52D-01 6.95D-01 6.30D-01 8.18D-01 E= -2465.51403631309 Delta-E= -0.000000596429 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51403631309 IErMin= 6 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 8.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.152D-01 0.280D-01 0.733D-01 0.325D+00 0.561D+00 Coeff: -0.198D-02 0.152D-01 0.280D-01 0.733D-01 0.325D+00 0.561D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=5.15D-05 DE=-5.96D-07 OVMax= 7.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 1.00D+00 9.53D-01 6.95D-01 6.34D-01 8.68D-01 CP: 7.40D-01 E= -2465.51403638124 Delta-E= -0.000000068156 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51403638124 IErMin= 7 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 9.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03-0.118D-02-0.270D-02 0.679D-02 0.807D-01 0.360D+00 Coeff-Com: 0.557D+00 Coeff: -0.221D-03-0.118D-02-0.270D-02 0.679D-02 0.807D-01 0.360D+00 Coeff: 0.557D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=3.03D-05 DE=-6.82D-08 OVMax= 4.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 9.53D-01 6.95D-01 6.39D-01 8.77D-01 CP: 8.31D-01 6.58D-01 E= -2465.51403640022 Delta-E= -0.000000018974 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51403640022 IErMin= 8 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-04-0.262D-02-0.512D-02-0.400D-02 0.154D-01 0.171D+00 Coeff-Com: 0.364D+00 0.461D+00 Coeff: 0.782D-04-0.262D-02-0.512D-02-0.400D-02 0.154D-01 0.171D+00 Coeff: 0.364D+00 0.461D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=9.45D-06 DE=-1.90D-08 OVMax= 1.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.78D-08 CP: 1.00D+00 9.53D-01 6.96D-01 6.39D-01 8.82D-01 CP: 8.49D-01 7.41D-01 6.50D-01 E= -2465.51403640388 Delta-E= -0.000000003663 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51403640388 IErMin= 9 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-04-0.114D-02-0.214D-02-0.256D-02-0.106D-02 0.461D-01 Coeff-Com: 0.120D+00 0.224D+00 0.616D+00 Coeff: 0.587D-04-0.114D-02-0.214D-02-0.256D-02-0.106D-02 0.461D-01 Coeff: 0.120D+00 0.224D+00 0.616D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=2.18D-06 DE=-3.66D-09 OVMax= 5.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 9.53D-01 6.96D-01 6.39D-01 8.84D-01 CP: 8.55D-01 7.46D-01 7.15D-01 8.46D-01 E= -2465.51403640391 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51403640391 IErMin=10 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-04-0.255D-03-0.429D-03-0.928D-03-0.387D-02-0.372D-02 Coeff-Com: 0.636D-02 0.528D-01 0.397D+00 0.553D+00 Coeff: 0.261D-04-0.255D-03-0.429D-03-0.928D-03-0.387D-02-0.372D-02 Coeff: 0.636D-02 0.528D-01 0.397D+00 0.553D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.13D-06 DE=-3.73D-11 OVMax= 3.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 9.53D-01 6.96D-01 6.39D-01 8.85D-01 CP: 8.57D-01 7.56D-01 7.34D-01 9.52D-01 7.66D-01 E= -2465.51403640411 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51403640411 IErMin=11 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-05 0.232D-04 0.726D-04-0.137D-03-0.194D-02-0.841D-02 Coeff-Com: -0.131D-01-0.289D-02 0.132D+00 0.299D+00 0.595D+00 Coeff: 0.583D-05 0.232D-04 0.726D-04-0.137D-03-0.194D-02-0.841D-02 Coeff: -0.131D-01-0.289D-02 0.132D+00 0.299D+00 0.595D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=4.47D-07 DE=-1.92D-10 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -2465.51403640 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0386 KE= 2.373787610136D+03 PE=-1.558439249232D+04 EE= 5.838005226010D+03 Leave Link 502 at Mon Dec 8 20:07:55 2025, MaxMem= 4026531840 cpu: 822.7 elap: 34.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:07:55 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.4 (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= 19306 NPrTT= 120500 LenC2= 16066 LenP2D= 53596. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:07:56 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:07:56 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:08:06 2025, MaxMem= 4026531840 cpu: 246.6 elap: 10.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.78017998D+00-4.07381981D-01 9.80595225D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001103812 0.003745420 -0.002780505 2 8 -0.001068930 -0.000139510 0.000189660 3 8 -0.001047748 -0.002195497 0.000073789 4 8 0.002442031 -0.001063168 0.000103625 5 6 -0.005860617 -0.000439680 -0.000349946 6 1 0.000991871 0.000707189 -0.000319471 7 1 0.000498673 -0.001156373 0.001004665 8 6 0.000302033 -0.001799170 0.000414656 9 1 0.000586535 -0.000052851 -0.000172386 10 8 -0.000437818 -0.001260750 -0.000818117 11 6 0.001991343 0.000823830 0.002898670 12 1 0.000971300 0.000305594 -0.000903473 13 7 -0.000164183 -0.000958545 -0.002468056 14 6 -0.001611592 -0.002095436 0.001075494 15 1 0.000751138 0.000544870 -0.000165080 16 7 -0.001323962 -0.001973044 -0.005582553 17 6 0.000853118 0.001668455 0.004056801 18 6 -0.000568673 -0.000681821 -0.000608498 19 8 0.000200094 0.000457408 -0.000143686 20 7 0.000151914 -0.000409031 0.000122558 21 1 -0.000015022 0.000146109 0.000063952 22 6 -0.000437396 0.000561552 -0.000623862 23 7 0.001140394 0.000079966 0.001249694 24 1 -0.000045758 0.000024782 -0.000449522 25 1 -0.000521040 -0.000301649 -0.000416688 26 7 -0.000201531 -0.000651265 -0.000067248 27 6 0.000734664 0.001599815 0.001491382 28 6 -0.002261123 0.002889326 0.002005509 29 1 -0.000576311 -0.000927977 0.000016699 30 6 -0.000287127 -0.000718219 -0.000453409 31 1 0.000015484 -0.000543029 0.000288631 32 1 -0.000003553 0.000311411 -0.000788827 33 8 0.000742713 -0.001820861 0.000141338 34 78 0.001702457 0.002107112 0.001303006 35 7 0.002413065 -0.000872088 -0.000361733 36 7 -0.000585949 -0.000295864 -0.000982430 37 7 -0.001011822 0.000549955 0.000151759 38 1 0.000295541 -0.000209867 -0.000018530 39 1 0.000909924 0.000925864 0.000234341 40 1 0.000038034 0.000621700 0.000123381 41 1 0.000168972 0.000239233 0.000189239 42 1 0.000439751 0.000025375 -0.000356910 43 1 -0.000424846 -0.000085228 0.000176869 44 1 -0.000785744 0.001569282 0.000990459 45 1 0.000223375 -0.000188283 -0.000703752 46 1 -0.000884995 -0.000463929 0.000679713 47 15 -0.002662653 -0.003216008 -0.003197053 48 8 0.000167684 0.001223592 0.000207688 49 8 -0.000027171 0.000546881 -0.000072704 50 8 0.001798366 0.001972173 0.002221956 51 6 -0.000891725 -0.000368747 -0.000315692 52 1 0.000134476 0.000163335 -0.000135085 53 1 0.000088265 0.000188379 0.000070438 54 1 0.000095415 -0.000049038 0.000103932 55 8 0.001086665 0.000732743 0.001183774 56 6 0.000410494 -0.000281962 0.000447666 57 1 0.000049343 0.000189736 -0.000185830 58 1 0.000070693 0.000113268 0.000095390 59 1 0.000137654 0.000184534 0.000064311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860617 RMS 0.001258998 Leave Link 716 at Mon Dec 8 20:08:06 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 0.006982252 RMS 0.001544221 Search for a local minimum. Step number 83 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15442D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 79 82 80 83 ITU= 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00124 0.00165 0.00255 0.00331 Eigenvalues --- 0.00514 0.00689 0.00697 0.00841 0.01302 Eigenvalues --- 0.01369 0.01439 0.01596 0.01669 0.01719 Eigenvalues --- 0.01901 0.01939 0.02057 0.02109 0.02229 Eigenvalues --- 0.02358 0.02418 0.02681 0.02750 0.02957 Eigenvalues --- 0.02977 0.03167 0.03314 0.03387 0.03523 Eigenvalues --- 0.03625 0.03745 0.03948 0.04224 0.04434 Eigenvalues --- 0.04857 0.05056 0.05091 0.05417 0.05719 Eigenvalues --- 0.05887 0.06011 0.06252 0.06642 0.06766 Eigenvalues --- 0.06938 0.07119 0.07397 0.08368 0.08945 Eigenvalues --- 0.09762 0.09923 0.09953 0.10236 0.10321 Eigenvalues --- 0.10633 0.11463 0.11872 0.12215 0.12871 Eigenvalues --- 0.13228 0.13618 0.14018 0.14449 0.15123 Eigenvalues --- 0.15125 0.15318 0.15606 0.15670 0.15812 Eigenvalues --- 0.15877 0.15911 0.15945 0.15984 0.15992 Eigenvalues --- 0.16013 0.16040 0.16089 0.16236 0.16388 Eigenvalues --- 0.16435 0.16581 0.16767 0.17120 0.17376 Eigenvalues --- 0.17421 0.18292 0.19216 0.19999 0.20493 Eigenvalues --- 0.21119 0.21422 0.21641 0.22020 0.23521 Eigenvalues --- 0.23784 0.24085 0.24217 0.24791 0.24939 Eigenvalues --- 0.24998 0.25147 0.25227 0.25811 0.26144 Eigenvalues --- 0.27131 0.28006 0.28595 0.29118 0.30391 Eigenvalues --- 0.31566 0.31987 0.33032 0.33481 0.33839 Eigenvalues --- 0.33903 0.34191 0.34216 0.34314 0.34372 Eigenvalues --- 0.34416 0.34436 0.34470 0.34593 0.34658 Eigenvalues --- 0.34758 0.34996 0.35081 0.35606 0.36226 Eigenvalues --- 0.36499 0.36910 0.38122 0.38955 0.40204 Eigenvalues --- 0.41177 0.41889 0.42519 0.42992 0.43255 Eigenvalues --- 0.43415 0.43507 0.43623 0.43852 0.43941 Eigenvalues --- 0.44034 0.44302 0.44496 0.45005 0.46852 Eigenvalues --- 0.47546 0.49598 0.50407 0.50951 0.52538 Eigenvalues --- 0.54179 0.57200 0.58965 0.61031 0.62667 Eigenvalues --- 0.63756 0.65511 0.66874 0.68998 0.77577 Eigenvalues --- 0.86316 0.94061 1.09239 1.87874 4.52305 Eigenvalues --- 33.95145 RFO step: Lambda=-2.89467471D-03 EMin= 9.57472170D-04 Quartic linear search produced a step of 0.01052. Iteration 1 RMS(Cart)= 0.14953223 RMS(Int)= 0.00313633 Iteration 2 RMS(Cart)= 0.01131270 RMS(Int)= 0.00026700 Iteration 3 RMS(Cart)= 0.00002990 RMS(Int)= 0.00026685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026685 ITry= 1 IFail=0 DXMaxC= 7.60D-01 DCOld= 1.00D+10 DXMaxT= 2.39D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80990 -0.00079 0.00001 -0.00045 -0.00045 2.80946 R2 2.88268 0.00083 -0.00000 0.00012 0.00012 2.88280 R3 3.17814 -0.00210 -0.00004 0.00304 0.00301 3.18115 R4 3.14329 -0.00226 0.00000 -0.01161 -0.01161 3.13169 R5 2.72115 -0.00286 -0.00002 -0.00829 -0.00832 2.71283 R6 2.06616 0.00011 -0.00001 -0.00146 -0.00147 2.06469 R7 2.06913 0.00067 0.00005 0.00219 0.00224 2.07137 R8 2.89286 -0.00085 -0.00002 -0.00601 -0.00603 2.88683 R9 2.07538 0.00035 0.00001 0.00095 0.00096 2.07634 R10 2.78319 -0.00201 -0.00009 -0.00431 -0.00442 2.77878 R11 2.90323 0.00140 -0.00005 -0.00163 -0.00168 2.90155 R12 2.65575 -0.00089 -0.00005 -0.00063 -0.00069 2.65506 R13 2.06332 -0.00005 0.00000 -0.00019 -0.00018 2.06314 R14 2.86128 -0.00254 0.00000 -0.00466 -0.00466 2.85662 R15 2.89751 -0.00272 -0.00001 0.00075 0.00075 2.89827 R16 2.56172 -0.00228 0.00001 0.00171 0.00178 2.56349 R17 2.60038 0.00004 0.00001 0.00160 0.00142 2.60180 R18 2.04757 0.00049 -0.00002 0.00280 0.00278 2.05035 R19 2.50296 -0.00380 0.00001 -0.00389 -0.00367 2.49929 R20 2.62460 0.00103 -0.00003 -0.00424 -0.00418 2.62042 R21 3.90374 -0.00220 -0.00004 -0.01719 -0.01728 3.88645 R22 2.68839 -0.00012 -0.00002 0.00011 0.00013 2.68852 R23 2.64591 0.00101 -0.00003 -0.00164 -0.00177 2.64414 R24 2.33903 -0.00049 -0.00000 -0.00261 -0.00261 2.33642 R25 2.67629 0.00007 0.00000 0.00126 0.00124 2.67753 R26 1.91674 0.00003 -0.00000 0.00004 0.00003 1.91678 R27 2.60725 0.00044 0.00000 0.00033 0.00027 2.60752 R28 2.57009 -0.00057 0.00000 0.00412 0.00412 2.57421 R29 2.48658 -0.00018 -0.00001 -0.00120 -0.00126 2.48532 R30 1.90708 0.00032 0.00000 0.00153 0.00153 1.90861 R31 1.90384 0.00038 0.00000 0.00209 0.00209 1.90593 R32 2.55270 -0.00049 0.00000 0.00120 0.00122 2.55393 R33 2.05281 0.00085 0.00003 -0.00164 -0.00161 2.05121 R34 2.90553 0.00004 0.00015 -0.00301 -0.00284 2.90270 R35 2.63876 -0.00137 0.00004 0.00493 0.00497 2.64373 R36 2.06457 0.00006 -0.00001 0.00001 0.00000 2.06457 R37 2.06997 0.00067 0.00002 0.00167 0.00169 2.07166 R38 3.23228 -0.00155 -0.00007 -0.00872 -0.00879 3.22349 R39 3.93025 0.00100 -0.00005 -0.00497 -0.00502 3.92523 R40 3.98805 0.00053 -0.00000 0.01230 0.01230 4.00035 R41 3.95684 -0.00146 -0.00000 -0.00509 -0.00503 3.95180 R42 1.99182 0.00133 0.00002 0.01762 0.01763 2.00946 R43 1.93259 -0.00053 -0.00000 -0.00080 -0.00080 1.93179 R44 1.97033 -0.00079 -0.00008 -0.00596 -0.00604 1.96429 R45 1.92783 -0.00015 -0.00001 -0.00049 -0.00050 1.92733 R46 1.95957 -0.00041 0.00001 -0.00213 -0.00213 1.95744 R47 1.93038 -0.00007 0.00000 -0.00033 -0.00032 1.93005 R48 1.92703 0.00000 -0.00000 -0.00023 -0.00023 1.92680 R49 2.00698 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2.99803 0.00033 -0.00005 -0.00341 -0.00346 2.99457 D78 -0.09824 0.00002 -0.00003 -0.01150 -0.01161 -0.10984 D79 0.04028 0.00083 0.00011 -0.00026 0.00005 0.04033 D80 -3.09595 0.00088 -0.00002 -0.00720 -0.00705 -3.10300 D81 -3.05697 0.00010 0.00014 0.01657 0.01687 -3.04011 D82 0.08998 0.00015 0.00001 0.00963 0.00976 0.09974 D83 -3.10639 0.00012 -0.00001 0.01685 0.01688 -3.08951 D84 0.05649 -0.00010 0.00003 0.00685 0.00686 0.06335 D85 0.07544 -0.00016 0.00000 0.00988 0.00983 0.08527 D86 -3.04487 -0.00038 0.00004 -0.00013 -0.00019 -3.04506 D87 -3.11389 0.00016 -0.00000 0.00766 0.00769 -3.10620 D88 0.01111 0.00009 0.00001 0.00141 0.00145 0.01256 D89 0.05031 -0.00007 0.00004 -0.00302 -0.00299 0.04732 D90 -3.10788 -0.00015 0.00005 -0.00927 -0.00922 -3.11710 D91 -3.03350 0.00023 0.00004 0.01194 0.01173 -3.02177 D92 -0.25431 -0.00054 0.00004 -0.07794 -0.07764 -0.33195 D93 0.12401 0.00030 0.00003 0.01792 0.01770 0.14172 D94 2.90321 -0.00046 0.00004 -0.07195 -0.07167 2.83154 D95 -0.03331 0.00006 -0.00003 -0.00481 -0.00484 -0.03815 D96 3.09134 -0.00002 -0.00002 -0.01121 -0.01123 3.08011 D97 3.13080 -0.00011 -0.00013 -0.00888 -0.00915 3.12165 D98 -0.01720 -0.00017 0.00003 -0.00059 -0.00065 -0.01785 D99 0.75808 0.00085 -0.00001 -0.00147 -0.00149 0.75658 D100 2.87349 -0.00019 0.00010 -0.01496 -0.01487 2.85863 D101 -1.26244 0.00059 0.00012 0.00200 0.00212 -1.26032 D102 -1.22831 0.00075 0.00012 0.01388 0.01398 -1.21432 D103 0.88711 -0.00028 0.00022 0.00039 0.00061 0.88772 D104 3.03436 0.00050 0.00024 0.01735 0.01760 3.05195 D105 2.98229 0.00066 -0.00015 0.00386 0.00372 2.98601 D106 -1.18547 -0.00038 -0.00005 -0.00963 -0.00966 -1.19513 D107 0.96177 0.00040 -0.00003 0.00733 0.00733 0.96910 D108 -1.89878 0.00039 0.00053 -0.03913 -0.03859 -1.93737 D109 0.23185 -0.00029 0.00044 -0.05287 -0.05248 0.17937 D110 2.30509 -0.00015 0.00062 -0.04970 -0.04904 2.25604 D111 1.67429 0.00103 0.00011 0.09359 0.09369 1.76797 D112 -0.62472 -0.00002 0.00014 0.09477 0.09493 -0.52979 D113 -2.56081 0.00017 0.00005 0.09995 0.10000 -2.46081 D114 0.15668 0.00041 0.00011 0.05414 0.05455 0.21123 D115 2.27549 0.00021 0.00003 0.03197 0.03215 2.30765 D116 -1.97712 -0.00001 0.00010 0.01448 0.01469 -1.96243 D117 3.02232 0.00030 0.00010 0.04371 0.04367 3.06600 D118 -1.14205 0.00009 0.00002 0.02154 0.02128 -1.12077 D119 0.88852 -0.00012 0.00010 0.00405 0.00382 0.89234 D120 -2.69578 0.00027 0.00008 0.04074 0.04088 -2.65491 D121 -0.62933 0.00022 0.00003 0.03505 0.03514 -0.59420 D122 1.44879 0.00015 0.00006 0.02811 0.02816 1.47695 D123 -0.60140 0.00022 -0.00001 0.01334 0.01341 -0.58799 D124 1.46505 0.00016 -0.00006 0.00765 0.00767 1.47272 D125 -2.74002 0.00009 -0.00003 0.00071 0.00070 -2.73932 D126 1.42823 0.00001 0.00010 -0.00240 -0.00231 1.42592 D127 -2.78851 -0.00004 0.00005 -0.00809 -0.00805 -2.79655 D128 -0.71039 -0.00011 0.00008 -0.01503 -0.01502 -0.72541 D129 -2.88536 0.00008 -0.00003 -0.02017 -0.02046 -2.90582 D130 -0.79985 -0.00008 -0.00008 -0.02333 -0.02369 -0.82354 D131 1.27130 -0.00011 -0.00001 -0.02835 -0.02860 1.24270 D132 0.52828 0.00009 -0.00002 -0.01050 -0.01033 0.51794 D133 2.61378 -0.00007 -0.00007 -0.01366 -0.01356 2.60022 D134 -1.59825 -0.00010 -0.00001 -0.01869 -0.01847 -1.61673 D135 -3.01422 -0.00014 -0.00007 -0.03425 -0.03462 -3.04884 D136 -0.99147 0.00035 -0.00003 -0.02506 -0.02539 -1.01686 D137 1.05691 -0.00006 -0.00005 -0.03863 -0.03898 1.01792 D138 0.18747 -0.00038 -0.00007 -0.02630 -0.02667 0.16080 D139 2.21023 0.00011 -0.00003 -0.01711 -0.01744 2.19279 D140 -2.02458 -0.00031 -0.00005 -0.03068 -0.03103 -2.05562 D141 -1.85342 0.00009 0.00011 -0.02423 -0.02415 -1.87756 D142 0.14101 -0.00022 0.00004 -0.01513 -0.01510 0.12591 D143 2.52495 0.00022 -0.00009 -0.03183 -0.03188 2.49307 D144 2.28308 -0.00025 -0.00002 -0.02191 -0.02193 2.26115 D145 -1.93185 -0.00031 -0.00002 -0.02204 -0.02206 -1.95391 D146 0.16924 -0.00024 -0.00002 -0.02070 -0.02072 0.14852 D147 0.86483 -0.00014 -0.00003 0.02042 0.02039 0.88522 D148 2.95096 0.00016 -0.00003 0.02443 0.02439 2.97535 D149 -1.25536 0.00006 -0.00003 0.02034 0.02032 -1.23504 Item Value Threshold Converged? Maximum Force 0.006982 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.759626 0.001800 NO RMS Displacement 0.152840 0.001200 NO Predicted change in Energy=-1.903251D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:08:06 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.107945 14.415818 -1.407672 2 8 0 21.026314 14.185246 -2.553844 3 8 0 20.243202 13.748903 -0.042343 4 8 0 20.002853 16.063444 -1.078903 5 6 0 20.706205 17.049661 -1.849310 6 1 0 20.780396 16.719294 -2.888110 7 1 0 21.712464 17.184165 -1.435987 8 6 0 19.996810 18.399871 -1.763376 9 1 0 20.537376 19.089545 -2.426243 10 8 0 18.609478 18.312331 -2.242869 11 6 0 17.767451 19.122373 -1.462585 12 1 0 17.030478 19.621578 -2.094740 13 7 0 16.978351 18.238901 -0.523481 14 6 0 17.515139 17.094920 -0.030151 15 1 0 18.407263 16.635523 -0.442810 16 7 0 16.790645 16.577816 0.948062 17 6 0 15.672581 17.390728 1.057404 18 6 0 14.484246 17.259952 1.828667 19 8 0 14.120869 16.332226 2.560732 20 7 0 13.641884 18.382262 1.632662 21 1 0 12.797683 18.369283 2.194791 22 6 0 13.885225 19.424045 0.761204 23 7 0 12.978848 20.440718 0.739360 24 1 0 13.114527 21.139260 0.022618 25 1 0 12.044991 20.322461 1.101504 26 7 0 14.945958 19.486657 -0.013785 27 6 0 15.801482 18.454595 0.157746 28 6 0 19.833039 19.037575 -0.376269 29 1 0 19.447404 18.279545 0.298179 30 6 0 18.684023 20.025423 -0.627947 31 1 0 18.215195 20.389001 0.289454 32 1 0 19.014279 20.879041 -1.231344 33 8 0 20.984781 19.569428 0.213501 34 78 0 17.529553 14.798870 1.668521 35 7 0 19.426548 15.600730 1.938608 36 7 0 15.571626 14.005362 1.533985 37 7 0 18.508437 12.958666 1.837541 38 1 0 17.925338 12.138024 1.675781 39 1 0 19.201029 13.059077 1.035128 40 1 0 19.025007 12.799107 2.703536 41 1 0 15.439946 13.120979 2.024622 42 1 0 14.938138 14.704956 1.960850 43 1 0 15.295950 13.864184 0.560739 44 1 0 19.647525 16.639758 1.890428 45 1 0 19.757715 15.349689 2.872592 46 1 0 20.046646 15.127066 1.251879 47 15 0 21.536483 18.704692 1.576442 48 8 0 22.689334 17.843083 1.177892 49 8 0 20.291208 18.097419 2.223420 50 8 0 21.981210 19.978159 2.484077 51 6 0 23.365146 20.265587 2.692062 52 1 0 23.534049 21.322853 2.460339 53 1 0 23.616301 20.086649 3.744453 54 1 0 23.998358 19.636815 2.060872 55 8 0 18.523638 14.136031 -1.805239 56 6 0 18.107394 14.526867 -3.116820 57 1 0 18.787237 14.130133 -3.876535 58 1 0 17.103266 14.119128 -3.267637 59 1 0 18.067427 15.621043 -3.202396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1048015 0.0874823 0.0680761 Leave Link 202 at Mon Dec 8 20:08:06 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4918.2396498012 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:08:06 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= 19306 NPrTT= 120500 LenC2= 16148 LenP2D= 53867. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.23D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 573 573 573 573 573 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:08:07 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:08:07 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.030963 0.022000 0.009531 Rot= 0.999999 -0.000812 -0.001200 0.000619 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30314976944 Leave Link 401 at Mon Dec 8 20:08:09 2025, MaxMem= 4026531840 cpu: 38.7 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45171787196 DIIS: error= 6.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45171787196 IErMin= 1 ErrMin= 6.10D-03 ErrMax= 6.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-02 BMatP= 3.92D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.309 Goal= None Shift= 0.000 GapD= 1.309 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.17D-04 MaxDP=2.70D-02 OVMax= 3.71D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.16D-04 CP: 9.99D-01 E= -2465.51444423263 Delta-E= -0.062726360664 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51444423263 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 3.92D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.491D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=7.12D-03 DE=-6.27D-02 OVMax= 9.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.27D-05 CP: 9.99D-01 1.07D+00 E= -2465.51454486884 Delta-E= -0.000100636213 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51454486884 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-04 BMatP= 5.92D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.393D-01 0.630D+00 0.409D+00 Coeff-En: 0.000D+00 0.453D+00 0.547D+00 Coeff: -0.687D-02 0.484D+00 0.523D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.61D-05 MaxDP=7.77D-03 DE=-1.01D-04 OVMax= 1.03D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.41D-05 CP: 9.99D-01 1.08D+00 3.35D-01 E= -2465.51505921917 Delta-E= -0.000514350330 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51505921917 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 5.92D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.120D-01 0.155D+00 0.364D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.297D+00 0.703D+00 Coeff: -0.118D-01 0.153D+00 0.364D+00 0.495D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=3.02D-03 DE=-5.14D-04 OVMax= 4.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 9.99D-01 1.08D+00 5.77D-01 5.69D-01 E= -2465.51532014786 Delta-E= -0.000260928690 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51532014786 IErMin= 5 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.280D-02 0.221D-01 0.175D+00 0.303D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.280D-02 0.221D-01 0.175D+00 0.302D+00 0.504D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=4.22D-04 DE=-2.61D-04 OVMax= 7.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 9.99D-01 1.09D+00 5.79D-01 6.32D-01 6.47D-01 E= -2465.51532900373 Delta-E= -0.000008855867 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51532900373 IErMin= 6 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04-0.801D-02 0.473D-01 0.999D-01 0.263D+00 0.598D+00 Coeff: -0.787D-04-0.801D-02 0.473D-01 0.999D-01 0.263D+00 0.598D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.45D-04 DE=-8.86D-06 OVMax= 3.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 9.99D-01 1.09D+00 5.85D-01 6.40D-01 6.83D-01 CP: 6.03D-01 E= -2465.51532951438 Delta-E= -0.000000510654 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51532951438 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 7.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.794D-02 0.132D-01 0.350D-01 0.124D+00 0.399D+00 Coeff-Com: 0.437D+00 Coeff: 0.246D-03-0.794D-02 0.132D-01 0.350D-01 0.124D+00 0.399D+00 Coeff: 0.437D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=5.71D-05 DE=-5.11D-07 OVMax= 1.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 9.99D-01 1.09D+00 5.85D-01 6.43D-01 6.85D-01 CP: 7.16D-01 5.64D-01 E= -2465.51532970101 Delta-E= -0.000000186630 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51532970101 IErMin= 8 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.357D-02 0.126D-02 0.671D-02 0.364D-01 0.148D+00 Coeff-Com: 0.248D+00 0.563D+00 Coeff: 0.157D-03-0.357D-02 0.126D-02 0.671D-02 0.364D-01 0.148D+00 Coeff: 0.248D+00 0.563D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.73D-05 DE=-1.87D-07 OVMax= 3.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 9.99D-01 1.09D+00 5.85D-01 6.43D-01 6.93D-01 CP: 7.23D-01 6.50D-01 7.97D-01 E= -2465.51532971380 Delta-E= -0.000000012794 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51532971380 IErMin= 9 ErrMin= 6.98D-07 ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.601D-03-0.135D-02-0.191D-02-0.182D-03 0.145D-01 Coeff-Com: 0.609D-01 0.285D+00 0.643D+00 Coeff: 0.432D-04-0.601D-03-0.135D-02-0.191D-02-0.182D-03 0.145D-01 Coeff: 0.609D-01 0.285D+00 0.643D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.03D-05 DE=-1.28D-08 OVMax= 1.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.57D-08 CP: 9.99D-01 1.09D+00 5.85D-01 6.44D-01 6.95D-01 CP: 7.31D-01 6.64D-01 8.81D-01 9.00D-01 E= -2465.51532971529 Delta-E= -0.000000001487 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51532971529 IErMin=10 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-06 0.229D-03-0.965D-03-0.215D-02-0.582D-02-0.153D-01 Coeff-Com: -0.520D-02 0.670D-01 0.357D+00 0.605D+00 Coeff: -0.141D-06 0.229D-03-0.965D-03-0.215D-02-0.582D-02-0.153D-01 Coeff: -0.520D-02 0.670D-01 0.357D+00 0.605D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=5.18D-06 DE=-1.49D-09 OVMax= 6.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 9.99D-01 1.09D+00 5.85D-01 6.44D-01 6.95D-01 CP: 7.33D-01 6.75D-01 9.15D-01 9.61D-01 7.52D-01 E= -2465.51532971541 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51532971541 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-05 0.194D-03-0.350D-03-0.913D-03-0.306D-02-0.988D-02 Coeff-Com: -0.970D-02 0.226D-02 0.117D+00 0.335D+00 0.570D+00 Coeff: -0.493D-05 0.194D-03-0.350D-03-0.913D-03-0.306D-02-0.988D-02 Coeff: -0.970D-02 0.226D-02 0.117D+00 0.335D+00 0.570D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.97D-06 DE=-1.22D-10 OVMax= 2.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.98D-09 CP: 9.99D-01 1.09D+00 5.85D-01 6.44D-01 6.95D-01 CP: 7.33D-01 6.77D-01 9.21D-01 9.90D-01 8.42D-01 CP: 7.95D-01 E= -2465.51532971550 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.51532971550 IErMin=12 ErrMin= 4.54D-08 ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 3.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05 0.777D-04-0.653D-04-0.220D-03-0.934D-03-0.351D-02 Coeff-Com: -0.482D-02-0.815D-02 0.179D-01 0.111D+00 0.330D+00 0.558D+00 Coeff: -0.270D-05 0.777D-04-0.653D-04-0.220D-03-0.934D-03-0.351D-02 Coeff: -0.482D-02-0.815D-02 0.179D-01 0.111D+00 0.330D+00 0.558D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=8.34D-07 DE=-8.91D-11 OVMax= 8.98D-07 SCF Done: E(RB3LYP) = -2465.51532972 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0386 KE= 2.373863956746D+03 PE=-1.560654312331D+04 EE= 5.848924187045D+03 Leave Link 502 at Mon Dec 8 20:08:47 2025, MaxMem= 4026531840 cpu: 909.0 elap: 37.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:08:47 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= 19306 NPrTT= 120500 LenC2= 16148 LenP2D= 53867. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:08:47 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:08:47 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:08:58 2025, MaxMem= 4026531840 cpu: 248.5 elap: 10.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.46657014D+00-1.03030202D-01 1.07837166D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001057908 0.001808576 0.000215846 2 8 -0.000328736 -0.000198283 0.000328233 3 8 0.001933991 0.001360239 -0.001242169 4 8 0.003036725 -0.001976177 0.000543337 5 6 -0.003189403 -0.000212696 0.001853810 6 1 0.000850062 -0.000022505 -0.000458232 7 1 0.000445951 0.000120927 -0.000418773 8 6 0.001457592 0.000582718 -0.001589977 9 1 0.000474696 0.000263587 0.000034836 10 8 -0.000475325 -0.000259459 -0.000598766 11 6 0.000171426 0.001938519 0.002466070 12 1 0.000458249 0.000763842 0.000097439 13 7 -0.000520276 -0.002804224 -0.002261912 14 6 -0.001036010 -0.000863616 -0.000352294 15 1 0.000298861 0.001193551 0.000613057 16 7 -0.001830532 -0.001363730 -0.004203159 17 6 0.001093558 0.001709036 0.002719028 18 6 -0.000005913 0.000311228 -0.000274680 19 8 -0.000400067 -0.000249059 -0.000001836 20 7 -0.000024768 -0.000626006 0.000067993 21 1 0.000039495 0.000016895 0.000103623 22 6 -0.000718813 0.000650948 -0.000282916 23 7 0.001070117 0.000020391 0.001236606 24 1 -0.000259900 -0.000252906 -0.000286979 25 1 -0.000162862 -0.000132921 -0.000596093 26 7 0.000202689 -0.000579844 -0.000323611 27 6 0.000594509 0.002142559 0.000952427 28 6 -0.000328950 0.000636573 0.002601578 29 1 -0.000340886 -0.001480212 0.001450020 30 6 0.000028300 0.000020236 -0.002418630 31 1 0.000426885 0.000442979 -0.000147179 32 1 0.000328799 0.000139060 0.000416099 33 8 -0.001589134 -0.001576619 -0.000394433 34 78 0.001088187 -0.000472265 0.001067330 35 7 0.003337728 -0.005541701 -0.001667735 36 7 -0.000030023 0.000048643 -0.000710798 37 7 -0.001595941 0.000459332 0.001694634 38 1 0.000318113 -0.000110414 -0.000182394 39 1 0.000590949 -0.000501630 0.000085292 40 1 -0.000108048 0.000232510 0.000281091 41 1 0.000211262 0.000125833 0.000192778 42 1 0.000261597 0.000057502 -0.000155102 43 1 -0.000190448 -0.000135282 0.000150846 44 1 -0.002733067 0.000517064 0.001757977 45 1 0.000071217 -0.000055578 0.000164129 46 1 -0.001937698 0.000332732 0.000804061 47 15 -0.002794057 -0.002753511 -0.001729268 48 8 0.001378231 0.000201793 -0.000716841 49 8 0.001160623 0.004908739 -0.001040433 50 8 0.001509860 0.001326885 0.001464809 51 6 -0.000597619 0.000091993 -0.000515434 52 1 0.000318967 0.000173432 -0.000083548 53 1 -0.000227442 0.000109686 0.000107137 54 1 -0.000066404 0.000000369 0.000088236 55 8 -0.000144319 -0.000695648 -0.001052617 56 6 -0.000482799 0.000595573 0.000707089 57 1 0.000098337 -0.000169008 0.000040635 58 1 -0.000094723 -0.000075071 -0.000427682 59 1 0.000015094 -0.000195581 -0.000172558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541701 RMS 0.001236066 Leave Link 716 at Mon Dec 8 20:08:58 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 0.016112102 RMS 0.002581817 Search for a local minimum. Step number 84 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25818D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 81 80 83 84 DE= -1.29D-03 DEPred=-1.90D-03 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 4.0214D-01 1.6902D+00 Trust test= 6.80D-01 RLast= 5.63D-01 DXMaxT set to 4.02D-01 ITU= 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00124 0.00141 0.00248 0.00308 Eigenvalues --- 0.00574 0.00654 0.00701 0.00826 0.01275 Eigenvalues --- 0.01401 0.01454 0.01615 0.01663 0.01706 Eigenvalues --- 0.01912 0.01930 0.02075 0.02107 0.02218 Eigenvalues --- 0.02364 0.02424 0.02617 0.02728 0.02919 Eigenvalues --- 0.02986 0.03169 0.03295 0.03353 0.03522 Eigenvalues --- 0.03613 0.03777 0.03964 0.04175 0.04323 Eigenvalues --- 0.04803 0.05058 0.05078 0.05399 0.05574 Eigenvalues --- 0.05855 0.06007 0.06217 0.06529 0.06752 Eigenvalues --- 0.06905 0.07246 0.07405 0.08422 0.08878 Eigenvalues --- 0.09918 0.09937 0.10045 0.10237 0.10409 Eigenvalues --- 0.10794 0.11344 0.11702 0.11911 0.12721 Eigenvalues --- 0.12940 0.13399 0.13957 0.14537 0.15097 Eigenvalues --- 0.15174 0.15332 0.15558 0.15662 0.15801 Eigenvalues --- 0.15846 0.15899 0.15929 0.15980 0.15992 Eigenvalues --- 0.16017 0.16049 0.16081 0.16190 0.16381 Eigenvalues --- 0.16414 0.16516 0.16783 0.16971 0.17308 Eigenvalues --- 0.17571 0.18384 0.19247 0.19556 0.20524 Eigenvalues --- 0.20802 0.21547 0.21852 0.22100 0.23537 Eigenvalues --- 0.23825 0.24126 0.24213 0.24897 0.24935 Eigenvalues --- 0.24979 0.25186 0.25525 0.25991 0.26207 Eigenvalues --- 0.26840 0.27850 0.28442 0.29138 0.30105 Eigenvalues --- 0.31554 0.32429 0.33068 0.33616 0.33858 Eigenvalues --- 0.33958 0.34196 0.34228 0.34329 0.34354 Eigenvalues --- 0.34420 0.34447 0.34468 0.34592 0.34646 Eigenvalues --- 0.34787 0.35001 0.35063 0.35540 0.36085 Eigenvalues --- 0.36553 0.36899 0.37609 0.39639 0.40069 Eigenvalues --- 0.41318 0.42199 0.42535 0.43016 0.43250 Eigenvalues --- 0.43422 0.43519 0.43628 0.43907 0.43970 Eigenvalues --- 0.44145 0.44300 0.44389 0.45008 0.46894 Eigenvalues --- 0.47767 0.49585 0.50290 0.51325 0.53033 Eigenvalues --- 0.54248 0.56601 0.58381 0.60571 0.62720 Eigenvalues --- 0.63983 0.66081 0.66862 0.68532 0.76868 Eigenvalues --- 0.87450 0.94845 1.39789 1.98460 4.76767 Eigenvalues --- 34.88560 RFO step: Lambda=-3.13268091D-03 EMin= 1.06844931D-03 Quartic linear search produced a step of -0.13227. Iteration 1 RMS(Cart)= 0.11466654 RMS(Int)= 0.00516039 Iteration 2 RMS(Cart)= 0.00818279 RMS(Int)= 0.00022562 Iteration 3 RMS(Cart)= 0.00006995 RMS(Int)= 0.00022443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022443 ITry= 1 IFail=0 DXMaxC= 5.66D-01 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80946 -0.00043 0.00006 -0.00089 -0.00083 2.80863 R2 2.88280 -0.00153 -0.00002 0.00066 0.00064 2.88345 R3 3.18115 -0.00207 -0.00040 -0.01096 -0.01136 3.16979 R4 3.13169 0.00089 0.00154 0.00037 0.00191 3.13360 R5 2.71283 -0.00234 0.00110 -0.01707 -0.01597 2.69686 R6 2.06469 0.00050 0.00019 0.00198 0.00217 2.06686 R7 2.07137 0.00027 -0.00030 0.00628 0.00599 2.07736 R8 2.88683 0.00021 0.00080 -0.01296 -0.01216 2.87467 R9 2.07634 0.00038 -0.00013 0.00268 0.00256 2.07890 R10 2.77878 0.00277 0.00058 -0.00343 -0.00251 2.77626 R11 2.90155 0.00129 0.00022 0.00302 0.00311 2.90466 R12 2.65506 0.00175 0.00009 0.00115 0.00152 2.65658 R13 2.06314 -0.00002 0.00002 -0.00058 -0.00056 2.06258 R14 2.85662 0.00504 0.00062 0.00254 0.00316 2.85978 R15 2.89827 0.00014 -0.00010 -0.01021 -0.01052 2.88774 R16 2.56349 0.00617 -0.00023 0.00240 0.00197 2.56546 R17 2.60180 -0.00043 -0.00019 0.00093 0.00071 2.60251 R18 2.05035 -0.00049 -0.00037 -0.00009 -0.00046 2.04989 R19 2.49929 0.00641 0.00049 -0.00630 -0.00591 2.49338 R20 2.62042 -0.00077 0.00055 -0.00389 -0.00319 2.61723 R21 3.88645 0.00527 0.00229 -0.01555 -0.01324 3.87322 R22 2.68852 0.00050 -0.00002 -0.00117 -0.00113 2.68740 R23 2.64414 -0.00221 0.00023 -0.00124 -0.00074 2.64340 R24 2.33642 0.00030 0.00035 -0.00177 -0.00142 2.33500 R25 2.67753 -0.00071 -0.00016 -0.00017 -0.00036 2.67717 R26 1.91678 0.00002 -0.00000 -0.00011 -0.00011 1.91666 R27 2.60752 -0.00032 -0.00004 0.00169 0.00157 2.60909 R28 2.57421 -0.00071 -0.00055 0.00363 0.00308 2.57729 R29 2.48532 -0.00008 0.00017 -0.00246 -0.00235 2.48297 R30 1.90861 -0.00001 -0.00020 0.00227 0.00207 1.91068 R31 1.90593 -0.00005 -0.00028 0.00281 0.00253 1.90846 R32 2.55393 -0.00010 -0.00016 0.00053 0.00040 2.55432 R33 2.05121 0.00206 0.00021 0.00680 0.00701 2.05822 R34 2.90270 -0.00305 0.00038 -0.00551 -0.00537 2.89733 R35 2.64373 -0.00099 -0.00066 -0.00239 -0.00305 2.64068 R36 2.06457 -0.00016 -0.00000 0.00087 0.00087 2.06545 R37 2.07166 -0.00002 -0.00022 0.00356 0.00334 2.07500 R38 3.22349 -0.00377 0.00116 -0.01091 -0.00975 3.21374 R39 3.92523 -0.00284 0.00066 0.00498 0.00564 3.93087 R40 4.00035 -0.00024 -0.00163 -0.00231 -0.00394 3.99641 R41 3.95180 -0.00024 0.00067 -0.00420 -0.00356 3.94824 R42 2.00946 -0.00014 -0.00233 0.00385 0.00151 2.01097 R43 1.93179 0.00019 0.00011 -0.00223 -0.00212 1.92967 R44 1.96429 -0.00184 0.00080 -0.01100 -0.01020 1.95410 R45 1.92733 -0.00004 0.00007 -0.00046 -0.00040 1.92694 R46 1.95744 -0.00018 0.00028 -0.00151 -0.00123 1.95622 R47 1.93005 -0.00007 0.00004 -0.00010 -0.00006 1.93000 R48 1.92680 -0.00006 0.00003 -0.00028 -0.00025 1.92656 R49 2.01203 0.00027 -0.00067 -0.00336 -0.00403 2.00801 R50 1.92924 0.00015 0.00004 0.00006 0.00009 1.92933 R51 2.82214 0.00114 0.00070 0.00126 0.00196 2.82410 R52 2.88953 -0.00333 -0.00087 -0.00203 -0.00290 2.88663 R53 3.07236 0.00218 -0.00031 0.01152 0.01120 3.08357 R54 2.69983 -0.00054 -0.00010 -0.00232 -0.00242 2.69741 R55 2.07012 0.00023 0.00000 0.00153 0.00153 2.07165 R56 2.07235 0.00003 0.00002 0.00033 0.00034 2.07270 R57 2.06553 -0.00009 -0.00002 -0.00037 -0.00039 2.06513 R58 2.70320 0.00004 -0.00004 -0.00205 -0.00210 2.70111 R59 2.06729 0.00009 0.00002 0.00067 0.00068 2.06797 R60 2.06774 0.00017 0.00016 0.00000 0.00016 2.06790 R61 2.07538 -0.00018 -0.00009 0.00203 0.00194 2.07732 A1 2.17417 -0.00099 -0.00072 0.01411 0.01337 2.18754 A2 1.91870 -0.00027 0.00021 0.00274 0.00285 1.92154 A3 1.95996 -0.00058 -0.00095 -0.00782 -0.00880 1.95116 A4 1.83240 -0.00158 -0.00051 0.00016 -0.00038 1.83201 A5 1.79842 0.00210 0.00065 0.00211 0.00274 1.80116 A6 1.72381 0.00206 0.00198 -0.01869 -0.01676 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-0.06129 -0.05161 2.77993 D95 -0.03815 -0.00046 0.00064 -0.01424 -0.01361 -0.05176 D96 3.08011 -0.00031 0.00148 -0.01832 -0.01683 3.06329 D97 3.12165 -0.00067 0.00121 -0.02834 -0.02719 3.09446 D98 -0.01785 0.00062 0.00009 0.00162 0.00167 -0.01618 D99 0.75658 0.00077 0.00020 0.07395 0.07376 0.83035 D100 2.85863 0.00253 0.00197 0.07557 0.07723 2.93586 D101 -1.26032 0.00135 -0.00028 0.07098 0.07064 -1.18968 D102 -1.21432 -0.00126 -0.00185 0.08139 0.07942 -1.13490 D103 0.88772 0.00050 -0.00008 0.08301 0.08289 0.97060 D104 3.05195 -0.00068 -0.00233 0.07842 0.07630 3.12826 D105 2.98601 -0.00322 -0.00049 0.04743 0.04655 3.03256 D106 -1.19513 -0.00146 0.00128 0.04905 0.05002 -1.14511 D107 0.96910 -0.00264 -0.00097 0.04446 0.04343 1.01254 D108 -1.93737 -0.00473 0.00510 -0.11951 -0.11472 -2.05209 D109 0.17937 -0.00246 0.00694 -0.11190 -0.10515 0.07422 D110 2.25604 -0.00122 0.00649 -0.08559 -0.07860 2.17745 D111 1.76797 -0.00127 -0.01239 -0.02913 -0.04152 1.72645 D112 -0.52979 -0.00456 -0.01256 -0.02765 -0.04021 -0.57000 D113 -2.46081 -0.00209 -0.01323 -0.03566 -0.04888 -2.50969 D114 0.21123 -0.00016 -0.00721 0.08579 0.07849 0.28972 D115 2.30765 -0.00092 -0.00425 0.05612 0.05185 2.35950 D116 -1.96243 -0.00021 -0.00194 0.05545 0.05343 -1.90900 D117 3.06600 0.00126 -0.00578 0.09492 0.08925 -3.12793 D118 -1.12077 0.00050 -0.00281 0.06525 0.06261 -1.05816 D119 0.89234 0.00121 -0.00051 0.06458 0.06419 0.95653 D120 -2.65491 0.00050 -0.00541 0.06100 0.05537 -2.59954 D121 -0.59420 0.00036 -0.00465 0.04632 0.04152 -0.55267 D122 1.47695 0.00083 -0.00372 0.05131 0.04738 1.52433 D123 -0.58799 0.00005 -0.00177 0.03103 0.02922 -0.55876 D124 1.47272 -0.00010 -0.00102 0.01634 0.01538 1.48810 D125 -2.73932 0.00037 -0.00009 0.02133 0.02124 -2.71808 D126 1.42592 0.00002 0.00031 0.03421 0.03459 1.46051 D127 -2.79655 -0.00012 0.00106 0.01952 0.02074 -2.77581 D128 -0.72541 0.00035 0.00199 0.02451 0.02660 -0.69881 D129 -2.90582 0.00050 0.00271 -0.02490 -0.02208 -2.92790 D130 -0.82354 0.00041 0.00313 -0.03903 -0.03578 -0.85931 D131 1.24270 0.00006 0.00378 -0.03043 -0.02651 1.21619 D132 0.51794 -0.00069 0.00137 -0.03279 -0.03149 0.48645 D133 2.60022 -0.00078 0.00179 -0.04692 -0.04519 2.55504 D134 -1.61673 -0.00112 0.00244 -0.03832 -0.03592 -1.65264 D135 -3.04884 -0.00106 0.00458 -0.03642 -0.03182 -3.08066 D136 -1.01686 -0.00110 0.00336 -0.02438 -0.02092 -1.03778 D137 1.01792 -0.00167 0.00516 -0.04140 -0.03608 0.98184 D138 0.16080 -0.00040 0.00353 -0.03399 -0.03035 0.13045 D139 2.19279 -0.00044 0.00231 -0.02194 -0.01945 2.17334 D140 -2.05562 -0.00100 0.00410 -0.03896 -0.03461 -2.09023 D141 -1.87756 -0.00105 0.00319 -0.00024 0.00295 -1.87461 D142 0.12591 -0.00083 0.00200 -0.00807 -0.00607 0.11984 D143 2.49307 0.00212 0.00422 -0.00131 0.00290 2.49597 D144 2.26115 -0.00016 0.00290 -0.03146 -0.02856 2.23259 D145 -1.95391 -0.00019 0.00292 -0.03324 -0.03032 -1.98423 D146 0.14852 -0.00031 0.00274 -0.03199 -0.02925 0.11927 D147 0.88522 -0.00001 -0.00270 0.00408 0.00138 0.88660 D148 2.97535 -0.00023 -0.00323 0.00208 -0.00115 2.97421 D149 -1.23504 0.00016 -0.00269 0.00484 0.00215 -1.23289 Item Value Threshold Converged? Maximum Force 0.016112 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.566316 0.001800 NO RMS Displacement 0.116347 0.001200 NO Predicted change in Energy=-2.219714D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:08:58 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.133947 14.411379 -1.453722 2 8 0 20.949291 14.185996 -2.675765 3 8 0 20.357314 13.731692 -0.105996 4 8 0 20.058891 16.050419 -1.105131 5 6 0 20.737941 17.040998 -1.876041 6 1 0 20.832718 16.719783 -2.917242 7 1 0 21.748589 17.187707 -1.469211 8 6 0 20.002525 18.370240 -1.796313 9 1 0 20.540987 19.071227 -2.451221 10 8 0 18.628422 18.248413 -2.301643 11 6 0 17.769721 19.067380 -1.547852 12 1 0 17.019423 19.521392 -2.197650 13 7 0 17.012858 18.205167 -0.560976 14 6 0 17.550652 17.056799 -0.076139 15 1 0 18.433616 16.594131 -0.503935 16 7 0 16.841140 16.545476 0.911821 17 6 0 15.755704 17.390258 1.074113 18 6 0 14.573829 17.258737 1.854029 19 8 0 14.205762 16.316859 2.564077 20 7 0 13.746347 18.396953 1.690423 21 1 0 12.910516 18.387228 2.264884 22 6 0 13.984240 19.443105 0.821383 23 7 0 13.098099 20.479748 0.835354 24 1 0 13.220071 21.164520 0.101519 25 1 0 12.158974 20.352601 1.184355 26 7 0 15.023546 19.492680 0.019013 27 6 0 15.872290 18.451641 0.170462 28 6 0 19.789345 19.017077 -0.418355 29 1 0 19.341659 18.276243 0.242716 30 6 0 18.681593 20.016530 -0.771464 31 1 0 18.203494 20.473263 0.098844 32 1 0 19.061747 20.808653 -1.430040 33 8 0 20.933455 19.519111 0.207480 34 78 0 17.570250 14.773444 1.639310 35 7 0 19.451704 15.589968 1.986231 36 7 0 15.619919 13.983571 1.427819 37 7 0 18.521683 12.924372 1.841707 38 1 0 17.944406 12.098715 1.685501 39 1 0 19.233860 13.004909 1.057222 40 1 0 19.024178 12.784651 2.719390 41 1 0 15.483753 13.084807 1.889830 42 1 0 14.981728 14.667019 1.871911 43 1 0 15.361343 13.872607 0.446035 44 1 0 19.592647 16.644411 2.013080 45 1 0 19.783970 15.298808 2.906857 46 1 0 20.089834 15.171860 1.288190 47 15 0 21.323937 18.771511 1.684231 48 8 0 22.392268 17.754893 1.442302 49 8 0 19.991526 18.378260 2.319383 50 8 0 21.878355 20.092489 2.465419 51 6 0 23.275008 20.253389 2.712316 52 1 0 23.579725 21.240190 2.344647 53 1 0 23.457492 20.206467 3.792835 54 1 0 23.858194 19.473463 2.216462 55 8 0 18.518559 14.167316 -1.737755 56 6 0 18.025752 14.613468 -3.003130 57 1 0 18.644666 14.231782 -3.820933 58 1 0 17.005964 14.229170 -3.102148 59 1 0 18.004469 15.711567 -3.049234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033339 0.0904460 0.0697035 Leave Link 202 at Mon Dec 8 20:08:58 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.6369788157 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:08:58 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= 19306 NPrTT= 120500 LenC2= 16204 LenP2D= 54164. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.42D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:08:58 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:08:58 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.190080 -0.201437 -0.196385 Rot= 0.999994 -0.001593 0.001332 -0.002924 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30720368993 Leave Link 401 at Mon Dec 8 20:09:00 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.43510644321 DIIS: error= 6.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.43510644321 IErMin= 1 ErrMin= 6.33D-03 ErrMax= 6.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-02 BMatP= 4.53D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.216 Goal= None Shift= 0.000 GapD= 1.216 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.27D-04 MaxDP=3.73D-02 OVMax= 5.68D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.27D-04 CP: 9.99D-01 E= -2465.51094745518 Delta-E= -0.075841011974 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51094745518 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 4.53D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.450D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.441D-02 0.996D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=2.11D-02 DE=-7.58D-02 OVMax= 1.42D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 9.98D-01 1.03D+00 E= -2465.50880027766 Delta-E= 0.002147177521 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51094745518 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 2.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 1.60D-01 WtEn= 8.40D-01 Coeff-Com: -0.447D-01 0.647D+00 0.398D+00 Coeff-En: 0.000D+00 0.663D+00 0.337D+00 Coeff: -0.716D-02 0.661D+00 0.347D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.04D-02 DE= 2.15D-03 OVMax= 9.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 9.98D-01 1.06D+00 4.48D-01 E= -2465.51300479457 Delta-E= -0.004204516907 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51300479457 IErMin= 4 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: -0.195D-01 0.231D+00 0.120D+00 0.668D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D-01 0.230D+00 0.119D+00 0.670D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.26D-03 DE=-4.20D-03 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 9.99D-01 1.06D+00 4.36D-01 7.72D-01 E= -2465.51303250079 Delta-E= -0.000027706225 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51303250079 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 4.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.552D-02 0.550D-01 0.209D-01 0.403D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D+00 0.764D+00 Coeff: -0.552D-02 0.550D-01 0.208D-01 0.403D+00 0.527D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=5.04D-04 DE=-2.77D-05 OVMax= 8.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 9.99D-01 1.06D+00 4.35D-01 8.52D-01 6.74D-01 E= -2465.51304565855 Delta-E= -0.000013157756 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51304565855 IErMin= 6 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.876D-02 0.599D-03 0.162D+00 0.289D+00 0.541D+00 Coeff: -0.130D-02 0.876D-02 0.599D-03 0.162D+00 0.289D+00 0.541D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=1.97D-04 DE=-1.32D-05 OVMax= 3.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 9.99D-01 1.07D+00 4.37D-01 8.71D-01 7.24D-01 CP: 6.08D-01 E= -2465.51304663779 Delta-E= -0.000000979236 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51304663779 IErMin= 7 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-04-0.380D-02-0.334D-02 0.433D-01 0.110D+00 0.364D+00 Coeff-Com: 0.490D+00 Coeff: 0.338D-04-0.380D-02-0.334D-02 0.433D-01 0.110D+00 0.364D+00 Coeff: 0.490D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=7.30D-05 DE=-9.79D-07 OVMax= 1.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 9.99D-01 1.07D+00 4.37D-01 8.77D-01 7.22D-01 CP: 6.97D-01 5.78D-01 E= -2465.51304693188 Delta-E= -0.000000294097 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51304693188 IErMin= 8 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.325D-02-0.203D-02 0.675D-02 0.304D-01 0.147D+00 Coeff-Com: 0.278D+00 0.543D+00 Coeff: 0.156D-03-0.325D-02-0.203D-02 0.675D-02 0.304D-01 0.147D+00 Coeff: 0.278D+00 0.543D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=2.45D-05 DE=-2.94D-07 OVMax= 4.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 9.99D-01 1.07D+00 4.37D-01 8.76D-01 7.29D-01 CP: 7.10D-01 6.56D-01 7.15D-01 E= -2465.51304695391 Delta-E= -0.000000022026 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51304695391 IErMin= 9 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.818D-04-0.145D-02-0.824D-03-0.167D-03 0.676D-02 0.476D-01 Coeff-Com: 0.107D+00 0.298D+00 0.542D+00 Coeff: 0.818D-04-0.145D-02-0.824D-03-0.167D-03 0.676D-02 0.476D-01 Coeff: 0.107D+00 0.298D+00 0.542D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.33D-05 DE=-2.20D-08 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.99D-01 1.07D+00 4.37D-01 8.76D-01 7.30D-01 CP: 7.16D-01 6.66D-01 7.92D-01 8.41D-01 E= -2465.51304695609 Delta-E= -0.000000002179 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51304695609 IErMin=10 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.969D-04-0.952D-05-0.177D-02-0.335D-02-0.676D-02 Coeff-Com: -0.249D-02 0.542D-01 0.337D+00 0.623D+00 Coeff: 0.139D-04-0.969D-04-0.952D-05-0.177D-02-0.335D-02-0.676D-02 Coeff: -0.249D-02 0.542D-01 0.337D+00 0.623D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=9.74D-06 DE=-2.18D-09 OVMax= 1.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 9.99D-01 1.07D+00 4.37D-01 8.77D-01 7.30D-01 CP: 7.18D-01 6.78D-01 8.22D-01 9.81D-01 8.13D-01 E= -2465.51304695650 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51304695650 IErMin=11 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-05 0.197D-03 0.139D-03-0.101D-02-0.313D-02-0.120D-01 Coeff-Com: -0.198D-01-0.187D-01 0.105D+00 0.363D+00 0.586D+00 Coeff: -0.572D-05 0.197D-03 0.139D-03-0.101D-02-0.313D-02-0.120D-01 Coeff: -0.198D-01-0.187D-01 0.105D+00 0.363D+00 0.586D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=3.77D-06 DE=-4.12D-10 OVMax= 4.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 9.99D-01 1.07D+00 4.37D-01 8.77D-01 7.31D-01 CP: 7.18D-01 6.79D-01 8.37D-01 1.02D+00 9.20D-01 CP: 7.30D-01 E= -2465.51304695669 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.51304695669 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 8.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-05 0.112D-03 0.713D-04-0.312D-03-0.122D-02-0.528D-02 Coeff-Com: -0.982D-02-0.157D-01 0.150D-01 0.111D+00 0.304D+00 0.601D+00 Coeff: -0.443D-05 0.112D-03 0.713D-04-0.312D-03-0.122D-02-0.528D-02 Coeff: -0.982D-02-0.157D-01 0.150D-01 0.111D+00 0.304D+00 0.601D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=1.33D-06 DE=-1.86D-10 OVMax= 1.42D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.58D-09 CP: 9.99D-01 1.07D+00 4.37D-01 8.77D-01 7.31D-01 CP: 7.18D-01 6.80D-01 8.40D-01 1.03D+00 9.36D-01 CP: 8.17D-01 8.08D-01 E= -2465.51304695662 Delta-E= 0.000000000070 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2465.51304695669 IErMin=13 ErrMin= 5.03D-08 ErrMax= 5.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 8.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-05 0.362D-04 0.209D-04-0.327D-04-0.249D-03-0.128D-02 Coeff-Com: -0.277D-02-0.651D-02-0.714D-02 0.103D-01 0.938D-01 0.368D+00 Coeff-Com: 0.546D+00 Coeff: -0.179D-05 0.362D-04 0.209D-04-0.327D-04-0.249D-03-0.128D-02 Coeff: -0.277D-02-0.651D-02-0.714D-02 0.103D-01 0.938D-01 0.368D+00 Coeff: 0.546D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=4.59D-07 DE= 7.00D-11 OVMax= 4.81D-07 SCF Done: E(RB3LYP) = -2465.51304696 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0386 KE= 2.373830156582D+03 PE=-1.564329770459D+04 EE= 5.867317522235D+03 Leave Link 502 at Mon Dec 8 20:09:42 2025, MaxMem= 4026531840 cpu: 993.2 elap: 41.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:09:42 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= 19306 NPrTT= 120500 LenC2= 16204 LenP2D= 54164. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:09:42 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:09:42 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:09:53 2025, MaxMem= 4026531840 cpu: 252.2 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.24730716D+00-3.83173816D-01 1.06177366D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001369458 -0.001257901 0.006548403 2 8 0.001580871 -0.000472365 -0.000027182 3 8 -0.002831575 0.001456032 0.001362607 4 8 0.002171401 -0.000878438 0.001453373 5 6 0.002485926 -0.000010959 0.001139768 6 1 -0.001120728 -0.001444769 -0.000067861 7 1 -0.001862432 0.001439199 0.000023134 8 6 0.003801433 0.000097513 -0.001443012 9 1 0.000035349 0.000183328 0.000692933 10 8 -0.002059526 -0.000589022 -0.000448644 11 6 0.000737591 0.002995466 -0.000144160 12 1 -0.000095464 0.000534396 0.000429262 13 7 -0.000454612 -0.001288937 -0.001527885 14 6 -0.001305238 -0.001060365 -0.005492515 15 1 -0.000241093 0.000146477 0.000257504 16 7 -0.001125820 0.000608878 -0.000333104 17 6 -0.001156934 0.001339106 0.001318244 18 6 0.000395070 0.000650511 -0.000603364 19 8 -0.000781625 -0.001131931 0.000456989 20 7 -0.000579831 0.000124013 0.000097879 21 1 0.000010716 0.000165267 0.000219260 22 6 -0.001018226 0.000021320 0.000610225 23 7 -0.000068201 -0.000184197 0.000882395 24 1 -0.000060159 -0.000469095 0.000207720 25 1 0.000368573 -0.000007040 -0.000596848 26 7 0.001438596 -0.000709668 -0.000630539 27 6 0.000198439 0.000743005 -0.000394839 28 6 0.004351776 -0.001834762 0.000245069 29 1 0.003186382 0.001633676 0.001032749 30 6 -0.001165833 0.003683541 0.004635067 31 1 0.000110546 -0.000519283 0.000133082 32 1 -0.001343661 -0.000899856 0.000296168 33 8 -0.002650451 0.002763385 -0.002452626 34 78 -0.001355977 -0.000791852 0.001496690 35 7 0.002474807 0.004001360 0.001730761 36 7 0.000620073 0.000091580 0.000535379 37 7 0.005640928 0.002393155 -0.001597633 38 1 0.000140199 0.000148410 -0.000643390 39 1 -0.000834464 -0.000394675 0.000351611 40 1 -0.000171211 -0.000663621 0.000308797 41 1 -0.000167317 -0.000196792 -0.000108307 42 1 0.000177898 0.000623112 -0.000427557 43 1 -0.000026948 0.000171172 0.000176270 44 1 -0.003003492 -0.002595918 -0.002455021 45 1 0.000089509 -0.001200590 0.001045555 46 1 0.001354657 0.002100416 -0.002966505 47 15 -0.003242537 0.000718890 0.000569524 48 8 0.001501663 -0.001501168 0.000538069 49 8 0.001241811 -0.005941506 -0.002935790 50 8 -0.000027759 -0.000907632 -0.000040499 51 6 -0.000281913 0.000574052 -0.000589414 52 1 0.000222429 -0.000162447 -0.000073625 53 1 -0.000313030 0.000072746 0.000107005 54 1 -0.000134488 -0.000221133 -0.000143483 55 8 -0.001676301 -0.001654856 -0.001748247 56 6 -0.001374411 0.000827061 -0.000377609 57 1 0.000011678 -0.000172533 0.000304988 58 1 -0.000462625 0.000021514 -0.000577326 59 1 0.000015020 -0.001165268 -0.000359496 ------------------------------------------------------------------- Cartesian Forces: Max 0.006548403 RMS 0.001606959 Leave Link 716 at Mon Dec 8 20:09:53 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033630654 RMS 0.005722977 Search for a local minimum. Step number 85 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57230D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 81 80 83 85 84 DE= 2.28D-03 DEPred=-2.22D-03 R=-1.03D+00 Trust test=-1.03D+00 RLast= 6.14D-01 DXMaxT set to 2.01D-01 ITU= -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 ITU= -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00124 0.00246 0.00311 0.00440 Eigenvalues --- 0.00614 0.00656 0.00717 0.00835 0.01271 Eigenvalues --- 0.01426 0.01558 0.01623 0.01683 0.01824 Eigenvalues --- 0.01920 0.01961 0.02066 0.02159 0.02221 Eigenvalues --- 0.02389 0.02421 0.02771 0.02826 0.02963 Eigenvalues --- 0.03038 0.03247 0.03357 0.03499 0.03587 Eigenvalues --- 0.03702 0.03911 0.04157 0.04254 0.04349 Eigenvalues --- 0.04817 0.05084 0.05246 0.05526 0.05826 Eigenvalues --- 0.05866 0.06002 0.06133 0.06565 0.06833 Eigenvalues --- 0.07039 0.07380 0.07451 0.08461 0.08940 Eigenvalues --- 0.09899 0.09919 0.10204 0.10228 0.10396 Eigenvalues --- 0.10716 0.11423 0.11768 0.12105 0.12660 Eigenvalues --- 0.13154 0.13382 0.13654 0.14544 0.15024 Eigenvalues --- 0.15144 0.15396 0.15585 0.15639 0.15786 Eigenvalues --- 0.15832 0.15879 0.15898 0.15978 0.15992 Eigenvalues --- 0.16005 0.16053 0.16070 0.16148 0.16280 Eigenvalues --- 0.16455 0.16665 0.16824 0.16940 0.17312 Eigenvalues --- 0.17456 0.18387 0.19158 0.19491 0.20512 Eigenvalues --- 0.21456 0.21668 0.21770 0.22091 0.23501 Eigenvalues --- 0.23710 0.24096 0.24134 0.24818 0.24947 Eigenvalues --- 0.24978 0.25032 0.25196 0.26050 0.26180 Eigenvalues --- 0.27221 0.27898 0.28326 0.29179 0.30760 Eigenvalues --- 0.31669 0.32238 0.33352 0.33673 0.33808 Eigenvalues --- 0.34025 0.34201 0.34237 0.34313 0.34354 Eigenvalues --- 0.34405 0.34453 0.34470 0.34604 0.34640 Eigenvalues --- 0.34802 0.35052 0.35113 0.35651 0.36432 Eigenvalues --- 0.36791 0.36894 0.38346 0.39466 0.40179 Eigenvalues --- 0.41590 0.42371 0.42536 0.43249 0.43323 Eigenvalues --- 0.43448 0.43519 0.43634 0.43943 0.44050 Eigenvalues --- 0.44127 0.44302 0.44529 0.45278 0.46877 Eigenvalues --- 0.47895 0.49551 0.50337 0.51212 0.52992 Eigenvalues --- 0.54063 0.56813 0.58768 0.61053 0.62754 Eigenvalues --- 0.64802 0.65701 0.66869 0.70160 0.77384 Eigenvalues --- 0.85286 0.94211 1.59306 2.33731 4.61215 Eigenvalues --- 36.33202 RFO step: Lambda=-2.03756772D-03 EMin= 1.11520984D-03 Quartic linear search produced a step of -0.70020. Iteration 1 RMS(Cart)= 0.10959156 RMS(Int)= 0.00289603 Iteration 2 RMS(Cart)= 0.00610729 RMS(Int)= 0.00012797 Iteration 3 RMS(Cart)= 0.00001929 RMS(Int)= 0.00012777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012777 ITry= 1 IFail=0 DXMaxC= 4.72D-01 DCOld= 1.00D+10 DXMaxT= 2.01D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80863 0.00096 0.00058 -0.00074 -0.00016 2.80847 R2 2.88345 0.00014 -0.00045 0.00070 0.00025 2.88370 R3 3.16979 0.00102 0.00795 -0.00438 0.00358 3.17336 R4 3.13360 0.00419 -0.00134 0.00018 -0.00116 3.13244 R5 2.69686 0.00771 0.01119 0.00063 0.01181 2.70867 R6 2.06686 0.00039 -0.00152 0.00307 0.00155 2.06842 R7 2.07736 -0.00151 -0.00419 -0.00141 -0.00560 2.07176 R8 2.87467 0.00033 0.00851 0.00107 0.00959 2.88426 R9 2.07890 -0.00028 -0.00179 0.00064 -0.00115 2.07774 R10 2.77626 0.00013 0.00176 0.00542 0.00715 2.78341 R11 2.90466 -0.00606 -0.00218 0.00641 0.00425 2.90891 R12 2.65658 0.00125 -0.00106 0.00752 0.00642 2.66300 R13 2.06258 0.00003 0.00039 -0.00007 0.00032 2.06290 R14 2.85978 -0.00705 -0.00221 -0.00218 -0.00439 2.85539 R15 2.88774 0.00299 0.00737 -0.00714 0.00022 2.88797 R16 2.56546 -0.01258 -0.00138 -0.00224 -0.00348 2.56199 R17 2.60251 0.00217 -0.00049 -0.00011 -0.00059 2.60192 R18 2.04989 -0.00036 0.00032 0.00104 0.00136 2.05126 R19 2.49338 -0.01117 0.00414 0.00093 0.00514 2.49853 R20 2.61723 0.00449 0.00224 0.00028 0.00241 2.61964 R21 3.87322 -0.00239 0.00927 0.02503 0.03429 3.90750 R22 2.68740 -0.00017 0.00079 0.00207 0.00282 2.69021 R23 2.64340 0.00721 0.00052 0.00339 0.00372 2.64712 R24 2.33500 0.00136 0.00100 0.00002 0.00102 2.33602 R25 2.67717 0.00058 0.00025 -0.00176 -0.00148 2.67569 R26 1.91666 0.00011 0.00008 0.00019 0.00027 1.91693 R27 2.60909 0.00097 -0.00110 0.00102 -0.00002 2.60908 R28 2.57729 -0.00065 -0.00216 0.00071 -0.00145 2.57585 R29 2.48297 0.00237 0.00165 0.00084 0.00253 2.48550 R30 1.91068 -0.00048 -0.00145 0.00051 -0.00094 1.90975 R31 1.90846 -0.00055 -0.00177 0.00063 -0.00114 1.90732 R32 2.55432 -0.00151 -0.00028 -0.00107 -0.00137 2.55295 R33 2.05822 -0.00179 -0.00491 0.00865 0.00374 2.06195 R34 2.89733 0.00560 0.00376 -0.00515 -0.00135 2.89598 R35 2.64068 -0.00692 0.00214 -0.00824 -0.00611 2.63457 R36 2.06545 -0.00016 -0.00061 -0.00047 -0.00108 2.06437 R37 2.07500 -0.00129 -0.00234 -0.00139 -0.00372 2.07128 R38 3.21374 0.00078 0.00683 -0.00887 -0.00204 3.21170 R39 3.93087 0.00128 -0.00395 -0.00558 -0.00953 3.92135 R40 3.99641 -0.00082 0.00276 -0.00783 -0.00507 3.99134 R41 3.94824 0.00076 0.00249 -0.00254 -0.00004 3.94821 R42 2.01097 -0.00303 -0.00106 -0.00381 -0.00487 2.00610 R43 1.92967 0.00131 0.00148 0.00116 0.00265 1.93232 R44 1.95410 0.00199 0.00714 -0.00331 0.00383 1.95793 R45 1.92694 0.00015 0.00028 0.00036 0.00064 1.92758 R46 1.95622 0.00012 0.00086 -0.00023 0.00063 1.95685 R47 1.93000 -0.00018 0.00004 -0.00017 -0.00013 1.92987 R48 1.92656 -0.00010 0.00017 -0.00012 0.00006 1.92661 R49 2.00801 -0.00085 0.00282 0.00296 0.00578 2.01378 R50 1.92933 0.00027 -0.00006 0.00034 0.00028 1.92960 R51 2.82410 0.00201 -0.00137 0.00302 0.00165 2.82575 R52 2.88663 -0.00077 0.00203 -0.00500 -0.00297 2.88367 R53 3.08357 -0.00107 -0.00785 0.00552 -0.00232 3.08124 R54 2.69741 -0.00058 0.00170 -0.00237 -0.00068 2.69673 R55 2.07165 -0.00006 -0.00107 0.00082 -0.00025 2.07140 R56 2.07270 0.00005 -0.00024 0.00051 0.00027 2.07297 R57 2.06513 0.00015 0.00027 0.00006 0.00033 2.06547 R58 2.70111 0.00137 0.00147 0.00283 0.00430 2.70541 R59 2.06797 -0.00016 -0.00048 0.00005 -0.00043 2.06754 R60 2.06790 0.00048 -0.00011 0.00092 0.00081 2.06870 R61 2.07732 -0.00115 -0.00136 -0.00144 -0.00280 2.07452 A1 2.18754 0.00174 -0.00936 -0.00483 -0.01429 2.17326 A2 1.92154 0.00076 -0.00199 0.00438 0.00222 1.92377 A3 1.95116 -0.00124 0.00616 -0.00146 0.00459 1.95575 A4 1.83201 -0.00458 0.00027 -0.01736 -0.01721 1.81481 A5 1.80116 -0.00186 -0.00192 0.00731 0.00548 1.80664 A6 1.70704 0.00627 0.01174 0.01705 0.02872 1.73577 A7 2.14682 0.02979 -0.00641 0.00561 -0.00080 2.14603 A8 1.93010 0.00839 -0.01181 -0.00246 -0.01441 1.91569 A9 1.90728 0.00752 0.00115 -0.00446 -0.00318 1.90410 A10 1.92642 -0.02586 0.00098 0.02078 0.02177 1.94820 A11 1.88792 -0.00144 0.01586 -0.00631 0.00956 1.89748 A12 1.92667 0.01085 0.00288 0.00568 0.00858 1.93525 A13 1.88436 0.00089 -0.00868 -0.01421 -0.02280 1.86155 A14 1.86394 0.01126 0.00250 -0.00389 -0.00140 1.86254 A15 1.94087 0.00442 0.00412 -0.00451 -0.00043 1.94044 A16 2.07345 -0.02134 -0.01139 0.00530 -0.00613 2.06732 A17 1.88165 -0.00198 -0.00078 0.00624 0.00552 1.88717 A18 1.91073 0.00523 0.00250 -0.00381 -0.00128 1.90944 A19 1.78599 0.00311 0.00369 0.00128 0.00496 1.79095 A20 1.91620 -0.00416 0.00853 -0.00050 0.00801 1.92421 A21 1.92090 0.00270 0.00269 0.00513 0.00787 1.92877 A22 1.89996 -0.01800 -0.00173 -0.00486 -0.00659 1.89337 A23 1.84395 0.00660 0.01003 -0.00125 0.00876 1.85271 A24 1.85608 0.00876 -0.00500 0.01440 0.00938 1.86546 A25 2.04239 -0.00050 -0.00394 -0.00510 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-1.23289 0.00040 -0.00151 -0.01022 -0.01172 -1.24461 Item Value Threshold Converged? Maximum Force 0.033631 0.000450 NO RMS Force 0.005723 0.000300 NO Maximum Displacement 0.472482 0.001800 NO RMS Displacement 0.110613 0.001200 NO Predicted change in Energy=-1.728929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:09:53 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.123801 14.399905 -1.379134 2 8 0 21.057418 14.155340 -2.509299 3 8 0 20.254359 13.766326 0.002955 4 8 0 20.014181 16.045389 -1.062400 5 6 0 20.676484 17.038138 -1.856341 6 1 0 20.730042 16.704190 -2.897336 7 1 0 21.696222 17.177701 -1.478729 8 6 0 19.982965 18.393973 -1.754951 9 1 0 20.542320 19.084498 -2.402396 10 8 0 18.597841 18.321572 -2.250608 11 6 0 17.757684 19.142411 -1.472018 12 1 0 17.031492 19.656046 -2.104869 13 7 0 16.971975 18.263787 -0.526591 14 6 0 17.498474 17.101500 -0.068409 15 1 0 18.401323 16.667184 -0.486135 16 7 0 16.771419 16.562818 0.895608 17 6 0 15.680305 17.402434 1.057512 18 6 0 14.487649 17.254250 1.820564 19 8 0 14.106214 16.296322 2.502467 20 7 0 13.661698 18.394452 1.670364 21 1 0 12.821345 18.376116 2.238229 22 6 0 13.913888 19.460959 0.830605 23 7 0 13.027088 20.495759 0.858161 24 1 0 13.162279 21.198841 0.144928 25 1 0 12.080290 20.355719 1.178572 26 7 0 14.966297 19.531653 0.044875 27 6 0 15.813701 18.488623 0.183084 28 6 0 19.809036 19.026344 -0.362333 29 1 0 19.419116 18.273552 0.324582 30 6 0 18.682714 20.028233 -0.638245 31 1 0 18.214987 20.399781 0.276389 32 1 0 19.034677 20.882346 -1.228148 33 8 0 20.966709 19.555835 0.206086 34 78 0 17.514798 14.776357 1.624706 35 7 0 19.400110 15.578662 1.953172 36 7 0 15.567421 13.981526 1.432241 37 7 0 18.501516 12.947669 1.842572 38 1 0 17.938715 12.112780 1.682464 39 1 0 19.212128 13.042507 1.054129 40 1 0 18.999773 12.813224 2.723660 41 1 0 15.429349 13.083278 1.895433 42 1 0 14.933112 14.671971 1.871828 43 1 0 15.303213 13.870249 0.452063 44 1 0 19.545865 16.630133 1.964229 45 1 0 19.734062 15.291289 2.875930 46 1 0 20.024732 15.158448 1.241308 47 15 0 21.501422 18.748366 1.602716 48 8 0 22.641591 17.850129 1.243310 49 8 0 20.241553 18.208009 2.273037 50 8 0 21.983958 20.062979 2.437915 51 6 0 23.373148 20.305961 2.656036 52 1 0 23.599554 21.332598 2.345753 53 1 0 23.592071 20.201958 3.725894 54 1 0 23.989398 19.600289 2.093091 55 8 0 18.548376 14.097497 -1.796593 56 6 0 18.150918 14.439932 -3.128646 57 1 0 18.857147 14.031137 -3.857464 58 1 0 17.158513 14.008316 -3.293665 59 1 0 18.095460 15.529254 -3.252906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040245 0.0882371 0.0676104 Leave Link 202 at Mon Dec 8 20:09:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4913.6517484821 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:09:53 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= 19306 NPrTT= 120500 LenC2= 16125 LenP2D= 53797. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.41D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:09:54 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:09:54 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.022905 -0.030420 -0.161617 Rot= 0.999999 -0.001141 0.001188 -0.000465 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.168500 0.174765 0.034501 Rot= 0.999997 0.000437 -0.000156 0.002496 Ang= 0.29 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.00D-01 Max alpha theta= 5.018 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:09:54 2025, MaxMem= 4026531840 cpu: 10.0 elap: 0.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50359026643 DIIS: error= 2.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50359026643 IErMin= 1 ErrMin= 2.26D-03 ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-03 BMatP= 8.92D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 67.608 Goal= None Shift= 0.000 GapD= 67.608 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.91D-04 MaxDP=1.09D-02 OVMax= 2.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.91D-04 CP: 1.00D+00 E= -2465.51575021761 Delta-E= -0.012159951183 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51575021761 IErMin= 2 ErrMin= 5.13D-04 ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 8.92D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: -0.427D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.425D-02 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.29D-05 MaxDP=6.72D-03 DE=-1.22D-02 OVMax= 4.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.20D-05 CP: 1.00D+00 1.04D+00 E= -2465.51551622689 Delta-E= 0.000233990728 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51575021761 IErMin= 2 ErrMin= 5.13D-04 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.87D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.332D-01 0.637D+00 0.396D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.794D-02 0.641D+00 0.367D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=3.66D-03 DE= 2.34D-04 OVMax= 3.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 1.06D+00 4.75D-01 E= -2465.51604637552 Delta-E= -0.000530148634 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51604637552 IErMin= 4 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 2.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.205D+00 0.148D+00 0.660D+00 Coeff: -0.142D-01 0.205D+00 0.148D+00 0.660D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=4.18D-04 DE=-5.30D-04 OVMax= 6.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.81D-06 CP: 1.00D+00 1.06D+00 4.79D-01 7.33D-01 E= -2465.51605155592 Delta-E= -0.000005180403 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51605155592 IErMin= 5 ErrMin= 4.13D-05 ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 8.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.416D-01 0.378D-01 0.385D+00 0.539D+00 Coeff: -0.406D-02 0.416D-01 0.378D-01 0.385D+00 0.539D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=2.05D-04 DE=-5.18D-06 OVMax= 3.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.07D+00 4.82D-01 8.08D-01 7.06D-01 E= -2465.51605371619 Delta-E= -0.000002160264 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51605371619 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-03-0.203D-02 0.280D-02 0.133D+00 0.295D+00 0.572D+00 Coeff: -0.543D-03-0.203D-02 0.280D-02 0.133D+00 0.295D+00 0.572D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=7.56D-05 DE=-2.16D-06 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 1.00D+00 1.07D+00 4.85D-01 8.25D-01 7.41D-01 CP: 6.26D-01 E= -2465.51605392099 Delta-E= -0.000000204805 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51605392099 IErMin= 7 ErrMin= 5.99D-06 ErrMax= 5.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-04-0.574D-02-0.217D-02 0.448D-01 0.132D+00 0.353D+00 Coeff-Com: 0.478D+00 Coeff: 0.597D-04-0.574D-02-0.217D-02 0.448D-01 0.132D+00 0.353D+00 Coeff: 0.478D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=2.97D-05 DE=-2.05D-07 OVMax= 4.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.07D+00 4.85D-01 8.28D-01 7.44D-01 CP: 6.92D-01 5.70D-01 E= -2465.51605395695 Delta-E= -0.000000035956 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51605395695 IErMin= 8 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 4.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-04-0.329D-02-0.168D-02 0.106D-01 0.424D-01 0.139D+00 Coeff-Com: 0.284D+00 0.529D+00 Coeff: 0.996D-04-0.329D-02-0.168D-02 0.106D-01 0.424D-01 0.139D+00 Coeff: 0.284D+00 0.529D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=8.69D-06 DE=-3.60D-08 OVMax= 1.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.07D+00 4.85D-01 8.27D-01 7.52D-01 CP: 6.98D-01 6.38D-01 6.43D-01 E= -2465.51605396060 Delta-E= -0.000000003658 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51605396060 IErMin= 9 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04-0.131D-02-0.753D-03 0.134D-02 0.104D-01 0.426D-01 Coeff-Com: 0.113D+00 0.309D+00 0.525D+00 Coeff: 0.519D-04-0.131D-02-0.753D-03 0.134D-02 0.104D-01 0.426D-01 Coeff: 0.113D+00 0.309D+00 0.525D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=3.24D-06 DE=-3.66D-09 OVMax= 7.10D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.07D+00 4.85D-01 8.28D-01 7.52D-01 CP: 7.03D-01 6.43D-01 7.39D-01 7.41D-01 E= -2465.51605396105 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51605396105 IErMin=10 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 5.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.104D-03-0.102D-03-0.142D-02-0.262D-02-0.327D-02 Coeff-Com: 0.101D-01 0.828D-01 0.331D+00 0.583D+00 Coeff: 0.115D-04-0.104D-03-0.102D-03-0.142D-02-0.262D-02-0.327D-02 Coeff: 0.101D-01 0.828D-01 0.331D+00 0.583D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.41D-06 DE=-4.45D-10 OVMax= 2.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.07D+00 4.85D-01 8.28D-01 7.52D-01 CP: 7.03D-01 6.55D-01 7.54D-01 8.45D-01 7.06D-01 E= -2465.51605396134 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51605396134 IErMin=11 ErrMin= 6.97D-08 ErrMax= 6.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 9.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-06 0.121D-03 0.460D-04-0.954D-03-0.282D-02-0.745D-02 Coeff-Com: -0.971D-02 0.459D-02 0.110D+00 0.319D+00 0.587D+00 Coeff: -0.489D-06 0.121D-03 0.460D-04-0.954D-03-0.282D-02-0.745D-02 Coeff: -0.971D-02 0.459D-02 0.110D+00 0.319D+00 0.587D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=7.52D-07 DE=-2.96D-10 OVMax= 7.75D-07 SCF Done: E(RB3LYP) = -2465.51605396 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0386 KE= 2.373838357795D+03 PE=-1.559728994350D+04 EE= 5.844283783260D+03 Leave Link 502 at Mon Dec 8 20:10:29 2025, MaxMem= 4026531840 cpu: 830.3 elap: 34.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:10:29 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= 19306 NPrTT= 120500 LenC2= 16125 LenP2D= 53797. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:10:29 2025, MaxMem= 4026531840 cpu: 10.5 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:10:29 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:10:40 2025, MaxMem= 4026531840 cpu: 248.1 elap: 10.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.55209109D+00-3.35851409D-01 9.16772896D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000568672 0.001572063 0.000244800 2 8 -0.000319751 -0.000071759 -0.000248155 3 8 0.001045753 -0.000217845 -0.002351644 4 8 -0.000465858 0.000894100 0.000815780 5 6 0.002177808 -0.000282371 0.000563932 6 1 -0.000162681 0.000830175 0.000262485 7 1 0.000444829 -0.000107377 -0.000000652 8 6 -0.001741338 -0.002305566 -0.000448234 9 1 -0.000386992 -0.000021450 0.000236681 10 8 -0.002026281 0.001344076 -0.000282703 11 6 0.003536946 0.001062176 0.001771130 12 1 -0.000397187 -0.000615880 0.000189804 13 7 -0.001560505 -0.001789379 -0.002905013 14 6 -0.000723653 -0.001097245 -0.002244788 15 1 -0.001609798 -0.001724728 0.001005482 16 7 0.000972053 -0.001625139 -0.000928483 17 6 -0.000073551 0.001200729 0.000936914 18 6 -0.000009992 -0.000378126 -0.001687740 19 8 0.000171409 -0.000215424 0.000782603 20 7 0.000213285 0.000456940 -0.000010746 21 1 0.000025424 0.000048898 0.000003398 22 6 -0.000023573 -0.000348615 -0.000029985 23 7 0.000082493 0.000492303 0.000683909 24 1 -0.000055417 -0.000044104 -0.000201272 25 1 -0.000206539 -0.000156550 -0.000322228 26 7 0.000054820 -0.000124233 0.000087085 27 6 0.000231643 -0.000696748 0.001400185 28 6 0.002430135 -0.001882691 -0.001365782 29 1 0.000891823 0.001572924 -0.001248604 30 6 -0.001521634 0.002633300 0.002485074 31 1 -0.000267222 0.000765424 0.000012228 32 1 0.000720833 -0.000835202 -0.000568692 33 8 -0.000264695 0.001267960 -0.000738063 34 78 0.000158205 0.000334584 0.001493430 35 7 -0.001820740 0.007020927 0.002676151 36 7 -0.000365915 0.000153894 -0.000298497 37 7 -0.001126446 -0.000221995 0.000718945 38 1 -0.000424744 0.000056970 0.000017792 39 1 0.000423229 0.000255043 0.000533378 40 1 -0.000262818 0.000087730 0.000133766 41 1 0.000017065 0.000310581 0.000049347 42 1 -0.000422790 -0.000121995 -0.000273697 43 1 -0.000025403 -0.000141736 0.000059647 44 1 0.002101417 -0.003882816 -0.000655425 45 1 0.000631179 -0.000178731 -0.000773323 46 1 0.001105907 0.000340886 -0.000377517 47 15 -0.000584547 -0.002291909 0.000327089 48 8 -0.000288068 0.000100536 0.000013695 49 8 -0.000877312 -0.001513168 -0.000505710 50 8 0.000425195 0.000248151 0.000881959 51 6 -0.000243361 -0.000022029 -0.000109326 52 1 0.000021908 0.000011529 -0.000100397 53 1 0.000001228 0.000197521 0.000055163 54 1 0.000017859 0.000020789 0.000019256 55 8 -0.000974508 -0.000313408 -0.000534419 56 6 0.000932872 -0.000383849 0.000263396 57 1 -0.000139307 0.000046925 -0.000149318 58 1 0.000193303 0.000095973 0.000416119 59 1 -0.000224666 0.000188963 0.000219789 ------------------------------------------------------------------- Cartesian Forces: Max 0.007020927 RMS 0.001135542 Leave Link 716 at Mon Dec 8 20:10:40 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 0.011618555 RMS 0.002229773 Search for a local minimum. Step number 86 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22298D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 85 84 86 DE= -7.24D-04 DEPred=-1.73D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 4.71D-01 DXMaxT set to 2.01D-01 ITU= 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 ITU= 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00125 0.00244 0.00312 0.00496 Eigenvalues --- 0.00612 0.00657 0.00800 0.00835 0.01265 Eigenvalues --- 0.01415 0.01546 0.01620 0.01677 0.01851 Eigenvalues --- 0.01911 0.01970 0.02004 0.02155 0.02209 Eigenvalues --- 0.02394 0.02439 0.02782 0.02843 0.02992 Eigenvalues --- 0.03086 0.03288 0.03375 0.03547 0.03659 Eigenvalues --- 0.03807 0.03957 0.04116 0.04244 0.04321 Eigenvalues --- 0.04760 0.05131 0.05261 0.05542 0.05813 Eigenvalues --- 0.05938 0.05992 0.06253 0.06621 0.06824 Eigenvalues --- 0.07146 0.07281 0.07395 0.08505 0.09011 Eigenvalues --- 0.09939 0.09952 0.10223 0.10250 0.10383 Eigenvalues --- 0.10782 0.11699 0.11800 0.12173 0.12680 Eigenvalues --- 0.13208 0.13445 0.13911 0.14511 0.14930 Eigenvalues --- 0.15161 0.15575 0.15635 0.15699 0.15805 Eigenvalues --- 0.15827 0.15898 0.15938 0.15986 0.15994 Eigenvalues --- 0.16034 0.16054 0.16122 0.16143 0.16241 Eigenvalues --- 0.16437 0.16738 0.16901 0.17190 0.17406 Eigenvalues --- 0.17852 0.18372 0.19213 0.19539 0.20567 Eigenvalues --- 0.21598 0.21746 0.21845 0.22188 0.23498 Eigenvalues --- 0.23838 0.24121 0.24282 0.24912 0.24958 Eigenvalues --- 0.24989 0.25150 0.25256 0.26018 0.26257 Eigenvalues --- 0.27821 0.28277 0.28584 0.29195 0.31546 Eigenvalues --- 0.31726 0.32477 0.33212 0.33580 0.33885 Eigenvalues --- 0.34149 0.34220 0.34253 0.34320 0.34360 Eigenvalues --- 0.34409 0.34461 0.34540 0.34606 0.34649 Eigenvalues --- 0.34928 0.35053 0.35224 0.35725 0.36555 Eigenvalues --- 0.36673 0.36898 0.38156 0.39559 0.40172 Eigenvalues --- 0.41952 0.42408 0.42625 0.43249 0.43297 Eigenvalues --- 0.43434 0.43534 0.43637 0.43910 0.43992 Eigenvalues --- 0.44175 0.44302 0.44548 0.45252 0.47816 Eigenvalues --- 0.47904 0.49629 0.50335 0.51448 0.53278 Eigenvalues --- 0.54016 0.56806 0.58835 0.60843 0.62746 Eigenvalues --- 0.64710 0.65704 0.66868 0.69467 0.77564 Eigenvalues --- 0.88329 0.97288 1.67575 2.31370 4.68803 Eigenvalues --- 36.81137 RFO step: Lambda=-8.66130522D-04 EMin= 1.11909939D-03 Quartic linear search produced a step of -0.33696. Iteration 1 RMS(Cart)= 0.05133839 RMS(Int)= 0.00043282 Iteration 2 RMS(Cart)= 0.00101287 RMS(Int)= 0.00006179 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00006179 ITry= 1 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 2.01D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80847 -0.00000 0.00033 -0.00060 -0.00027 2.80820 R2 2.88370 -0.00195 -0.00030 -0.00004 -0.00034 2.88336 R3 3.17336 -0.00043 0.00262 -0.00022 0.00240 3.17577 R4 3.13244 0.00021 -0.00025 -0.00095 -0.00121 3.13123 R5 2.70867 -0.00228 0.00140 -0.00146 -0.00006 2.70861 R6 2.06842 -0.00051 -0.00125 0.00051 -0.00075 2.06767 R7 2.07176 0.00040 -0.00013 0.00142 0.00129 2.07305 R8 2.88426 -0.00057 0.00087 -0.00140 -0.00054 2.88372 R9 2.07774 -0.00035 -0.00047 0.00038 -0.00010 2.07765 R10 2.78341 -0.00024 -0.00156 0.00628 0.00473 2.78814 R11 2.90891 0.00006 -0.00248 0.00479 0.00231 2.91122 R12 2.66300 -0.00167 -0.00268 0.00120 -0.00147 2.66154 R13 2.06290 -0.00014 0.00008 -0.00027 -0.00019 2.06271 R14 2.85539 0.00238 0.00041 0.00120 0.00161 2.85700 R15 2.88797 0.00012 0.00347 -0.00029 0.00318 2.89115 R16 2.56199 0.00331 0.00051 -0.00038 0.00018 2.56216 R17 2.60192 -0.00006 -0.00004 0.00122 0.00124 2.60316 R18 2.05126 -0.00104 -0.00031 -0.00080 -0.00110 2.05015 R19 2.49853 0.00289 0.00026 -0.00129 -0.00106 2.49746 R20 2.61964 -0.00151 0.00026 0.00008 0.00027 2.61991 R21 3.90750 -0.00235 -0.00709 0.00300 -0.00409 3.90341 R22 2.69021 -0.00037 -0.00057 0.00063 0.00004 2.69025 R23 2.64712 -0.00360 -0.00100 -0.00049 -0.00154 2.64558 R24 2.33602 0.00055 0.00014 -0.00039 -0.00025 2.33577 R25 2.67569 -0.00006 0.00062 0.00008 0.00071 2.67640 R26 1.91693 -0.00002 -0.00005 -0.00000 -0.00006 1.91688 R27 2.60908 -0.00069 -0.00052 0.00046 -0.00004 2.60904 R28 2.57585 0.00034 -0.00055 0.00042 -0.00013 2.57572 R29 2.48550 -0.00022 -0.00006 -0.00005 -0.00009 2.48541 R30 1.90975 0.00010 -0.00038 0.00014 -0.00024 1.90951 R31 1.90732 0.00011 -0.00047 0.00011 -0.00035 1.90696 R32 2.55295 0.00024 0.00033 0.00014 0.00046 2.55342 R33 2.06195 -0.00219 -0.00362 0.00039 -0.00324 2.05872 R34 2.89598 0.00356 0.00227 -0.00284 -0.00058 2.89540 R35 2.63457 -0.00230 0.00309 -0.00433 -0.00124 2.63333 R36 2.06437 0.00039 0.00007 0.00009 0.00016 2.06452 R37 2.07128 -0.00011 0.00013 -0.00035 -0.00022 2.07105 R38 3.21170 0.00155 0.00397 -0.00733 -0.00336 3.20834 R39 3.92135 0.00324 0.00131 0.00331 0.00462 3.92596 R40 3.99134 0.00071 0.00304 0.00348 0.00652 3.99786 R41 3.94821 -0.00062 0.00121 -0.00217 -0.00095 3.94725 R42 2.00610 -0.00356 0.00113 -0.00328 -0.00215 2.00395 R43 1.93232 -0.00044 -0.00018 0.00020 0.00002 1.93234 R44 1.95793 0.00079 0.00214 0.00340 0.00555 1.96347 R45 1.92758 -0.00025 -0.00008 -0.00041 -0.00050 1.92708 R46 1.95685 0.00006 0.00020 -0.00160 -0.00140 1.95544 R47 1.92987 -0.00003 0.00006 -0.00023 -0.00017 1.92970 R48 1.92661 0.00019 0.00006 -0.00038 -0.00032 1.92629 R49 2.01378 -0.00009 -0.00059 -0.00143 -0.00202 2.01176 R50 1.92960 -0.00002 -0.00012 0.00055 0.00042 1.93003 R51 2.82575 -0.00028 -0.00122 0.00097 -0.00024 2.82551 R52 2.88367 0.00104 0.00198 -0.00202 -0.00004 2.88363 R53 3.08124 0.00082 -0.00299 0.00554 0.00255 3.08379 R54 2.69673 -0.00018 0.00104 -0.00198 -0.00093 2.69580 R55 2.07140 0.00004 -0.00043 0.00082 0.00039 2.07179 R56 2.07297 0.00004 -0.00021 0.00036 0.00015 2.07312 R57 2.06547 -0.00001 0.00002 -0.00006 -0.00004 2.06542 R58 2.70541 -0.00092 -0.00074 0.00013 -0.00061 2.70480 R59 2.06754 -0.00001 -0.00009 0.00024 0.00016 2.06770 R60 2.06870 -0.00028 -0.00033 -0.00018 -0.00050 2.06820 R61 2.07452 0.00017 0.00029 -0.00043 -0.00014 2.07438 A1 2.17326 -0.00101 0.00031 0.00249 0.00281 2.17606 A2 1.92377 -0.00076 -0.00171 0.00084 -0.00087 1.92290 A3 1.95575 -0.00026 0.00142 -0.00281 -0.00139 1.95436 A4 1.81481 0.00200 0.00593 -0.00478 0.00116 1.81596 A5 1.80664 0.00020 -0.00277 0.00006 -0.00272 1.80392 A6 1.73577 0.00023 -0.00403 0.00477 0.00074 1.73651 A7 2.14603 -0.01162 -0.00282 -0.00237 -0.00519 2.14084 A8 1.91569 -0.00217 -0.00083 0.00032 -0.00044 1.91524 A9 1.90410 -0.00217 0.00162 0.00505 0.00665 1.91075 A10 1.94820 0.00775 -0.00687 0.00608 -0.00075 1.94744 A11 1.89748 0.00071 0.00441 -0.00458 -0.00017 1.89731 A12 1.93525 -0.00402 -0.00150 0.00065 -0.00081 1.93444 A13 1.86155 -0.00018 0.00351 -0.00790 -0.00440 1.85715 A14 1.86254 -0.00362 0.00168 -0.00048 0.00118 1.86372 A15 1.94044 -0.00020 0.00213 0.00298 0.00512 1.94556 A16 2.06732 0.00421 -0.00342 0.00274 -0.00066 2.06666 A17 1.88717 0.00135 -0.00224 0.00181 -0.00041 1.88676 A18 1.90944 -0.00007 0.00164 -0.00465 -0.00301 1.90644 A19 1.79095 -0.00158 0.00010 -0.00244 -0.00239 1.78856 A20 1.92421 0.00194 0.00140 -0.00246 -0.00114 1.92307 A21 1.92877 -0.00337 -0.00136 0.00141 0.00007 1.92884 A22 1.89337 0.00941 0.00138 -0.00238 -0.00097 1.89240 A23 1.85271 -0.00064 0.00188 -0.00367 -0.00183 1.85088 A24 1.86546 -0.00120 -0.00557 0.00039 -0.00519 1.86027 A25 2.03333 0.00380 0.00116 -0.00300 -0.00185 2.03148 A26 1.88644 -0.00736 0.00269 0.00735 0.01008 1.89652 A27 2.10369 0.01100 0.00164 0.00533 0.00689 2.11058 A28 2.29826 -0.01075 -0.00133 -0.00812 -0.00950 2.28876 A29 1.86763 -0.00066 -0.00073 0.00034 -0.00040 1.86723 A30 2.13646 0.00350 0.00326 0.00228 0.00559 2.14205 A31 1.96291 -0.00266 -0.00008 -0.00108 -0.00117 1.96174 A32 2.18334 -0.00073 -0.00360 -0.00065 -0.00420 2.17914 A33 1.84545 0.00102 -0.00015 0.00192 0.00190 1.84734 A34 1.99478 0.00616 -0.00402 0.00954 0.00587 2.00065 A35 2.44194 -0.00715 0.00215 -0.00992 -0.00739 2.43455 A36 2.29024 -0.00085 0.00151 0.00030 0.00201 2.29225 A37 1.89841 0.00041 -0.00037 -0.00117 -0.00154 1.89687 A38 2.08873 0.00060 0.00012 -0.00026 -0.00002 2.08871 A39 2.25860 -0.00012 0.00026 0.00076 0.00104 2.25964 A40 1.92626 0.00004 0.00027 -0.00069 -0.00045 1.92580 A41 2.09734 0.00011 -0.00039 0.00007 -0.00031 2.09703 A42 1.99249 0.00022 -0.00048 -0.00008 -0.00057 1.99192 A43 2.18954 -0.00037 0.00022 0.00010 0.00033 2.18988 A44 2.10107 0.00015 0.00026 -0.00007 0.00019 2.10126 A45 2.04350 0.00023 0.00037 0.00009 0.00045 2.04395 A46 2.15438 -0.00051 -0.00028 -0.00033 -0.00058 2.15381 A47 2.08500 0.00028 -0.00007 0.00025 0.00017 2.08516 A48 2.01181 -0.00011 0.00423 -0.00733 -0.00269 2.00912 A49 2.10758 -0.00012 0.00450 -0.00788 -0.00298 2.10460 A50 2.03316 -0.00001 0.00538 -0.00699 -0.00114 2.03202 A51 1.98153 0.00046 0.00005 -0.00010 -0.00006 1.98147 A52 1.84963 0.00179 0.00089 0.00008 0.00099 1.85062 A53 2.21557 -0.00159 -0.00130 -0.00020 -0.00145 2.21412 A54 2.21779 -0.00019 0.00048 0.00007 0.00051 2.21831 A55 1.90339 0.00041 -0.00615 0.00193 -0.00425 1.89914 A56 1.76067 -0.00079 0.00348 -0.00345 0.00005 1.76072 A57 2.01646 0.00101 0.00746 0.00138 0.00893 2.02539 A58 1.87732 0.00184 -0.00584 0.00563 -0.00020 1.87712 A59 1.87768 -0.00216 -0.00214 -0.00409 -0.00627 1.87141 A60 2.02129 -0.00004 0.00188 -0.00063 0.00137 2.02266 A61 1.73569 -0.00100 -0.00226 -0.00413 -0.00649 1.72920 A62 1.97661 -0.00148 0.00062 0.00816 0.00879 1.98540 A63 1.93095 0.00202 -0.00483 -0.00350 -0.00843 1.92252 A64 1.96741 0.00280 0.00408 0.01158 0.01568 1.98309 A65 1.95017 -0.00238 -0.00172 -0.01047 -0.01223 1.93794 A66 1.89976 -0.00004 0.00330 -0.00202 0.00136 1.90112 A67 1.99968 -0.01156 -0.00203 0.00268 0.00065 2.00033 A68 1.61922 -0.00038 -0.00292 0.00522 0.00229 1.62151 A69 1.53231 -0.00116 0.00275 -0.00431 -0.00155 1.53076 A70 1.46341 0.00279 0.00301 -0.00330 -0.00028 1.46313 A71 1.68661 -0.00127 -0.00249 0.00087 -0.00164 1.68498 A72 2.10522 0.00325 0.02065 -0.01357 0.00714 2.11236 A73 1.90806 0.00007 -0.00394 0.00328 -0.00060 1.90746 A74 1.85684 0.00013 0.00030 0.00148 0.00182 1.85866 A75 1.79684 -0.00118 -0.00348 0.00199 -0.00143 1.79541 A76 1.90297 -0.00198 -0.01231 0.01024 -0.00203 1.90094 A77 1.88509 -0.00065 -0.00379 -0.00288 -0.00664 1.87846 A78 1.99853 -0.00024 -0.00035 0.00035 0.00001 1.99854 A79 1.84957 0.00071 0.00390 -0.00235 0.00155 1.85112 A80 1.94657 0.00002 -0.00180 0.00304 0.00124 1.94781 A81 1.88754 -0.00021 -0.00107 -0.00063 -0.00170 1.88584 A82 1.88059 -0.00011 -0.00041 0.00015 -0.00025 1.88034 A83 1.89823 -0.00018 -0.00023 -0.00076 -0.00099 1.89724 A84 2.02603 -0.00036 -0.00447 0.00809 0.00360 2.02963 A85 1.73137 0.00004 0.00024 0.00332 0.00357 1.73494 A86 2.02158 0.00003 0.00273 -0.00873 -0.00600 2.01558 A87 1.90159 0.00018 0.00126 -0.00122 0.00005 1.90164 A88 1.87240 0.00044 0.00039 0.00019 0.00056 1.87297 A89 1.90154 -0.00038 0.00005 -0.00174 -0.00169 1.89986 A90 1.90474 -0.00045 0.00041 0.00198 0.00239 1.90714 A91 1.84363 -0.00070 0.00229 -0.00403 -0.00175 1.84189 A92 1.70216 0.00073 0.00220 -0.00084 0.00137 1.70352 A93 2.12045 -0.00080 -0.00391 0.00631 0.00240 2.12285 A94 1.96252 0.00037 0.00290 -0.00228 0.00063 1.96314 A95 1.88055 0.00108 -0.00254 -0.00269 -0.00523 1.87532 A96 2.09863 0.00053 0.00006 0.00275 0.00281 2.10144 A97 1.89365 -0.00008 -0.00161 0.00318 0.00156 1.89521 A98 1.90414 0.00007 0.00054 -0.00177 -0.00123 1.90291 A99 1.93928 0.00007 0.00042 -0.00011 0.00031 1.93959 A100 1.90038 -0.00007 0.00054 -0.00146 -0.00092 1.89946 A101 1.92031 -0.00006 0.00046 -0.00116 -0.00070 1.91961 A102 1.90560 0.00007 -0.00034 0.00128 0.00094 1.90654 A103 2.04266 -0.00038 -0.00096 0.00135 0.00040 2.04306 A104 1.92968 0.00058 0.00202 -0.00031 0.00170 1.93138 A105 1.87300 -0.00066 -0.00213 0.00076 -0.00136 1.87164 A106 1.93552 -0.00026 -0.00088 0.00001 -0.00087 1.93465 A107 1.91499 0.00014 0.00072 -0.00199 -0.00128 1.91371 A108 1.90494 0.00018 0.00066 0.00116 0.00182 1.90676 A109 1.90538 -0.00000 -0.00045 0.00034 -0.00011 1.90527 A110 3.21893 -0.00243 0.00026 -0.00344 -0.00319 3.21574 A111 3.15003 0.00152 0.00052 -0.00244 -0.00191 3.14811 A112 2.87807 0.00118 -0.00628 0.00619 -0.00008 2.87798 A113 3.07239 -0.00001 0.00039 0.00382 0.00420 3.07659 D1 0.06702 -0.00174 -0.01654 0.00779 -0.00875 0.05827 D2 2.43309 -0.00205 -0.01272 0.00789 -0.00485 2.42824 D3 -1.98970 -0.00127 -0.01550 0.00825 -0.00722 -1.99692 D4 -0.63529 -0.00039 -0.00547 -0.01786 -0.02333 -0.65862 D5 -3.01885 0.00099 -0.00465 -0.01903 -0.02370 -3.04254 D6 1.39732 -0.00124 -0.00904 -0.01543 -0.02447 1.37286 D7 0.56846 -0.00193 0.00270 -0.05072 -0.04800 0.52046 D8 -1.50895 -0.00020 -0.00318 -0.04838 -0.05156 -1.56051 D9 2.72140 -0.00326 -0.00439 -0.04547 -0.04987 2.67154 D10 -3.12530 0.00089 0.01793 -0.01296 0.00499 -3.12032 D11 -1.07116 0.00025 0.01740 -0.00945 0.00799 -1.06317 D12 0.99605 0.00103 0.01678 -0.00827 0.00851 1.00457 D13 -0.98350 0.00071 0.01110 -0.00778 0.00331 -0.98020 D14 1.07064 0.00006 0.01057 -0.00427 0.00631 1.07695 D15 3.13786 0.00084 0.00995 -0.00309 0.00683 -3.13850 D16 1.07961 -0.00073 0.01769 -0.01761 0.00007 1.07968 D17 3.13375 -0.00138 0.01716 -0.01410 0.00307 3.13682 D18 -1.08222 -0.00060 0.01654 -0.01293 0.00359 -1.07863 D19 2.49836 0.00647 -0.00421 -0.00885 -0.01306 2.48529 D20 -1.74569 0.00278 -0.00233 -0.00666 -0.00899 -1.75468 D21 0.27122 0.00251 -0.00134 -0.01231 -0.01366 0.25757 D22 -0.82454 -0.00153 -0.00484 -0.00187 -0.00672 -0.83126 D23 -2.79756 -0.00337 0.00228 -0.00726 -0.00501 -2.80257 D24 1.29219 -0.00333 -0.00729 -0.00477 -0.01202 1.28017 D25 -2.96298 0.00028 -0.00594 0.00072 -0.00523 -2.96822 D26 1.34718 -0.00155 0.00118 -0.00467 -0.00353 1.34365 D27 -0.84626 -0.00152 -0.00838 -0.00218 -0.01053 -0.85679 D28 1.31944 -0.00044 -0.00411 0.00175 -0.00239 1.31705 D29 -0.65358 -0.00228 0.00301 -0.00364 -0.00068 -0.65426 D30 -2.84702 -0.00225 -0.00656 -0.00115 -0.00768 -2.85470 D31 2.44902 0.00127 0.00054 0.01727 0.01784 2.46686 D32 -1.79440 0.00345 -0.00611 0.01714 0.01105 -1.78335 D33 0.22929 -0.00086 -0.00132 0.02263 0.02135 0.25064 D34 0.52907 0.00435 0.01308 -0.02021 -0.00716 0.52191 D35 -2.81380 0.00163 0.01005 -0.03790 -0.02788 -2.84167 D36 2.60910 0.00473 0.00916 -0.01960 -0.01043 2.59867 D37 -0.73376 0.00201 0.00613 -0.03729 -0.03115 -0.76492 D38 -1.47266 0.00409 0.00872 -0.01850 -0.00976 -1.48241 D39 1.46766 0.00136 0.00569 -0.03618 -0.03048 1.43719 D40 -0.63075 -0.00035 0.00487 -0.02492 -0.02004 -0.65079 D41 -2.72252 -0.00240 0.00115 -0.03965 -0.03851 -2.76103 D42 1.42236 -0.00279 0.00001 -0.04027 -0.04025 1.38211 D43 -2.78632 0.00198 0.00436 -0.02183 -0.01745 -2.80377 D44 1.40509 -0.00007 0.00064 -0.03656 -0.03592 1.36917 D45 -0.73321 -0.00046 -0.00050 -0.03719 -0.03767 -0.77088 D46 1.39761 0.00666 0.00878 -0.02598 -0.01720 1.38041 D47 -0.69416 0.00461 0.00505 -0.04071 -0.03567 -0.72983 D48 -2.83246 0.00422 0.00391 -0.04133 -0.03741 -2.86988 D49 -0.19834 -0.00293 -0.02010 0.00507 -0.01506 -0.21340 D50 2.97476 -0.00647 -0.01033 -0.01306 -0.02351 2.95125 D51 3.10003 0.00066 -0.01759 0.01993 0.00243 3.10246 D52 -0.01005 -0.00288 -0.00783 0.00180 -0.00603 -0.01608 D53 -2.97400 0.00233 0.00509 0.01516 0.02019 -2.95382 D54 0.18766 0.00189 -0.00109 0.01814 0.01697 0.20462 D55 -0.01347 0.00111 0.00260 -0.00016 0.00245 -0.01101 D56 -3.13499 0.00067 -0.00358 0.00283 -0.00077 -3.13576 D57 0.02926 0.00338 0.00957 -0.00263 0.00693 0.03620 D58 3.13215 0.00373 -0.01132 0.02614 0.01467 -3.13637 D59 -3.07982 -0.00036 0.01936 -0.02140 -0.00194 -3.08176 D60 0.02307 -0.00001 -0.00153 0.00737 0.00579 0.02886 D61 2.98560 -0.00092 0.00863 -0.00907 -0.00046 2.98514 D62 -0.03698 -0.00260 -0.00758 0.00245 -0.00513 -0.04211 D63 -0.10120 -0.00204 0.03891 -0.05071 -0.01191 -0.11310 D64 -3.12377 -0.00372 0.02270 -0.03919 -0.01658 -3.14035 D65 0.90598 -0.00011 -0.00288 -0.00044 -0.00336 0.90262 D66 -2.30425 -0.00055 -0.00260 0.00380 0.00117 -2.30308 D67 -2.29349 0.00093 -0.03461 0.04331 0.00864 -2.28485 D68 0.77947 0.00049 -0.03433 0.04756 0.01316 0.79263 D69 -2.04563 -0.00075 0.00224 -0.00087 0.00145 -2.04418 D70 -0.08484 -0.00018 0.00126 0.00334 0.00463 -0.08020 D71 1.89692 0.00021 0.00163 0.00253 0.00419 1.90111 D72 0.92071 0.00080 -0.03996 0.05472 0.01480 0.93551 D73 2.88149 0.00137 -0.04095 0.05893 0.01799 2.89948 D74 -1.41994 0.00177 -0.04058 0.05812 0.01755 -1.40239 D75 -0.05152 -0.00097 -0.00612 0.00646 0.00037 -0.05115 D76 3.13882 -0.00161 -0.01002 0.00291 -0.00705 3.13177 D77 2.96032 0.00084 0.01154 -0.00614 0.00540 2.96572 D78 -0.13253 0.00020 0.00764 -0.00969 -0.00202 -0.13455 D79 0.03129 0.00092 0.00305 -0.00145 0.00158 0.03287 D80 -3.13040 0.00134 0.00923 -0.00444 0.00478 -3.12562 D81 -3.00733 -0.00043 -0.01104 0.00846 -0.00263 -3.00996 D82 0.11416 -0.00000 -0.00486 0.00547 0.00057 0.11473 D83 -3.07611 0.00001 -0.00452 0.00266 -0.00187 -3.07798 D84 0.07900 -0.00026 -0.00527 0.00706 0.00178 0.08078 D85 0.10905 -0.00056 -0.00801 -0.00054 -0.00854 0.10051 D86 -3.01903 -0.00083 -0.00877 0.00386 -0.00489 -3.02392 D87 -3.09911 0.00007 -0.00239 0.00075 -0.00165 -3.10076 D88 0.01560 -0.00008 -0.00103 0.00123 0.00018 0.01579 D89 0.05678 -0.00022 -0.00319 0.00540 0.00222 0.05900 D90 -3.11170 -0.00037 -0.00182 0.00588 0.00405 -3.10764 D91 -2.99707 0.00007 -0.00832 0.02345 0.01523 -2.98184 D92 -0.40096 -0.00040 0.02326 -0.02107 0.00207 -0.39889 D93 0.17029 0.00023 -0.00963 0.02300 0.01348 0.18377 D94 2.76640 -0.00024 0.02195 -0.02152 0.00033 2.76672 D95 -0.05189 0.00030 0.00463 -0.00648 -0.00184 -0.05373 D96 3.06221 0.00015 0.00603 -0.00599 0.00004 3.06226 D97 3.10477 0.00029 0.00569 -0.00036 0.00539 3.11016 D98 -0.01264 -0.00026 -0.00176 0.00323 0.00151 -0.01113 D99 0.77172 0.00206 -0.00510 0.01697 0.01185 0.78357 D100 2.87024 0.00096 -0.00391 0.02917 0.02526 2.89550 D101 -1.26691 0.00120 0.00222 0.02723 0.02940 -1.23752 D102 -1.22104 0.00129 0.00226 0.01435 0.01660 -1.20444 D103 0.87748 0.00020 0.00345 0.02654 0.03002 0.90750 D104 3.02352 0.00044 0.00958 0.02460 0.03415 3.05766 D105 2.96191 0.00273 0.00812 0.01581 0.02392 2.98584 D106 -1.22275 0.00164 0.00931 0.02801 0.03734 -1.18542 D107 0.92328 0.00187 0.01544 0.02607 0.04147 0.96475 D108 -1.98926 0.00174 0.01749 0.01900 0.03646 -1.95280 D109 0.14126 0.00131 0.01284 0.01932 0.03214 0.17341 D110 2.24130 0.00204 0.00497 0.02311 0.02811 2.26942 D111 1.77081 0.00068 -0.00096 0.00957 0.00861 1.77943 D112 -0.53589 0.00251 0.00205 0.00313 0.00518 -0.53071 D113 -2.47094 0.00128 0.00341 0.00730 0.01071 -2.46022 D114 0.27459 -0.00105 -0.02135 0.04517 0.02385 0.29843 D115 2.35007 -0.00025 -0.01430 0.04089 0.02658 2.37665 D116 -1.90157 -0.00091 -0.02051 0.03996 0.01947 -1.88211 D117 -3.13526 0.00031 -0.02761 0.05179 0.02420 -3.11106 D118 -1.05978 0.00112 -0.02055 0.04750 0.02693 -1.03284 D119 0.97177 0.00045 -0.02676 0.04658 0.01982 0.99159 D120 -2.61389 -0.00013 -0.01382 0.03833 0.02450 -2.58939 D121 -0.55650 -0.00012 -0.01270 0.03744 0.02473 -0.53177 D122 1.51066 -0.00032 -0.01136 0.03675 0.02538 1.53604 D123 -0.56570 0.00031 -0.00751 0.03609 0.02858 -0.53712 D124 1.49169 0.00032 -0.00639 0.03520 0.02881 1.52050 D125 -2.72433 0.00012 -0.00505 0.03450 0.02946 -2.69488 D126 1.46779 0.00008 -0.01411 0.03549 0.02137 1.48916 D127 -2.75801 0.00010 -0.01299 0.03460 0.02160 -2.73640 D128 -0.69084 -0.00010 -0.01165 0.03390 0.02225 -0.66859 D129 -2.92620 0.00057 0.00687 -0.00415 0.00273 -2.92347 D130 -0.84727 0.00066 0.00800 -0.00633 0.00167 -0.84560 D131 1.21571 0.00088 0.00910 -0.00703 0.00208 1.21779 D132 0.47892 -0.00060 0.01315 -0.01034 0.00281 0.48173 D133 2.55785 -0.00052 0.01428 -0.01252 0.00176 2.55961 D134 -1.66236 -0.00029 0.01538 -0.01322 0.00216 -1.66020 D135 -3.06179 -0.00021 0.00436 -0.00096 0.00335 -3.05844 D136 -1.02912 -0.00012 0.00413 0.00310 0.00721 -1.02191 D137 1.00161 -0.00053 0.00550 -0.00058 0.00489 1.00650 D138 0.14901 -0.00019 0.00397 -0.00478 -0.00085 0.14815 D139 2.18168 -0.00010 0.00375 -0.00072 0.00300 2.18468 D140 -2.07078 -0.00051 0.00511 -0.00440 0.00069 -2.07010 D141 -1.91004 0.00005 0.01094 0.00087 0.01183 -1.89822 D142 0.08572 0.00003 0.01354 0.00192 0.01545 0.10117 D143 2.46851 0.00025 0.00828 0.00622 0.01449 2.48300 D144 2.24502 -0.00019 0.00544 -0.04670 -0.04127 2.20376 D145 -1.97012 -0.00028 0.00546 -0.04763 -0.04217 -2.01228 D146 0.13174 -0.00011 0.00566 -0.04726 -0.04161 0.09013 D147 0.87089 0.00006 0.00483 -0.00958 -0.00475 0.86614 D148 2.95889 0.00016 0.00555 -0.01171 -0.00616 2.95273 D149 -1.24461 -0.00039 0.00323 -0.01083 -0.00761 -1.25222 Item Value Threshold Converged? Maximum Force 0.011619 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.236517 0.001800 NO RMS Displacement 0.051657 0.001200 NO Predicted change in Energy=-7.238996D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:10:40 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.096366 14.395619 -1.412182 2 8 0 21.001325 14.158871 -2.566869 3 8 0 20.238272 13.729065 -0.047024 4 8 0 20.024527 16.037091 -1.059143 5 6 0 20.699772 17.027578 -1.844913 6 1 0 20.774982 16.687977 -2.882318 7 1 0 21.711948 17.179942 -1.450300 8 6 0 19.998267 18.380488 -1.766185 9 1 0 20.564259 19.069475 -2.409401 10 8 0 18.617369 18.303552 -2.280059 11 6 0 17.765445 19.116827 -1.507747 12 1 0 17.032917 19.616457 -2.144328 13 7 0 16.984228 18.230378 -0.564544 14 6 0 17.510065 17.068665 -0.103876 15 1 0 18.406535 16.623763 -0.522682 16 7 0 16.794230 16.545515 0.876187 17 6 0 15.706393 17.388802 1.042225 18 6 0 14.522962 17.254465 1.822055 19 8 0 14.146485 16.307790 2.521949 20 7 0 13.703023 18.399706 1.673754 21 1 0 12.869353 18.390457 2.251551 22 6 0 13.950374 19.457190 0.821272 23 7 0 13.070642 20.497855 0.851007 24 1 0 13.194292 21.184962 0.120502 25 1 0 12.128582 20.364368 1.187206 26 7 0 14.991720 19.512898 0.019832 27 6 0 15.834398 18.465554 0.156694 28 6 0 19.802408 19.025075 -0.380746 29 1 0 19.401275 18.276424 0.301503 30 6 0 18.680277 20.023774 -0.682393 31 1 0 18.204650 20.431347 0.212715 32 1 0 19.046454 20.852500 -1.299031 33 8 0 20.945316 19.555523 0.214421 34 78 0 17.540118 14.776004 1.637217 35 7 0 19.433807 15.578027 1.931889 36 7 0 15.587106 13.979976 1.470663 37 7 0 18.521297 12.948979 1.886889 38 1 0 17.957603 12.111110 1.747971 39 1 0 19.230966 13.023249 1.096837 40 1 0 19.021385 12.835854 2.770191 41 1 0 15.449068 13.093117 1.954761 42 1 0 14.955370 14.679803 1.897179 43 1 0 15.317308 13.846982 0.494817 44 1 0 19.587667 16.627207 1.941458 45 1 0 19.784739 15.288014 2.847502 46 1 0 20.049352 15.153899 1.210230 47 15 0 21.473985 18.723145 1.596489 48 8 0 22.638323 17.857229 1.235781 49 8 0 20.213182 18.144769 2.232398 50 8 0 21.913514 20.024570 2.477462 51 6 0 23.292176 20.302366 2.716581 52 1 0 23.501023 21.331538 2.401689 53 1 0 23.493905 20.213011 3.791215 54 1 0 23.934702 19.606963 2.170532 55 8 0 18.508420 14.130633 -1.804332 56 6 0 18.083744 14.535952 -3.109721 57 1 0 18.768818 14.156297 -3.873767 58 1 0 17.085170 14.117774 -3.270302 59 1 0 18.032034 15.630097 -3.181505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1038795 0.0889813 0.0685376 Leave Link 202 at Mon Dec 8 20:10:40 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4924.6503009835 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:10:40 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= 19306 NPrTT= 120500 LenC2= 16163 LenP2D= 53996. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.40D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 573 572 572 572 573 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:10:40 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:10:41 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.004689 -0.008089 0.051745 Rot= 1.000000 -0.000073 -0.000904 0.000022 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30504216172 Leave Link 401 at Mon Dec 8 20:10:42 2025, MaxMem= 4026531840 cpu: 38.6 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50905848780 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50905848780 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-03 BMatP= 4.82D-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= 1.285 Goal= None Shift= 0.000 GapD= 1.285 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.29D-04 MaxDP=6.71D-03 OVMax= 1.53D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-04 CP: 1.00D+00 E= -2465.51658988581 Delta-E= -0.007531398003 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51658988581 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 4.82D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.294D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.293D-01 0.103D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=3.09D-03 DE=-7.53D-03 OVMax= 2.83D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 1.05D+00 E= -2465.51651287010 Delta-E= 0.000077015704 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51658988581 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: -0.382D-01 0.645D+00 0.394D+00 Coeff-En: 0.000D+00 0.623D+00 0.377D+00 Coeff: -0.129D-01 0.630D+00 0.383D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=2.36D-03 DE= 7.70D-05 OVMax= 2.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 1.06D+00 4.43D-01 E= -2465.51672141807 Delta-E= -0.000208547963 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51672141807 IErMin= 4 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.156D+00 0.168D+00 0.689D+00 Coeff: -0.122D-01 0.156D+00 0.168D+00 0.689D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=3.67D-04 DE=-2.09D-04 OVMax= 5.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.29D-06 CP: 1.00D+00 1.07D+00 4.89D-01 7.74D-01 E= -2465.51672536582 Delta-E= -0.000003947750 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51672536582 IErMin= 5 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.401D-01 0.671D-01 0.403D+00 0.494D+00 Coeff: -0.404D-02 0.401D-01 0.671D-01 0.403D+00 0.494D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.77D-04 DE=-3.95D-06 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.07D+00 4.96D-01 8.34D-01 6.69D-01 E= -2465.51672627947 Delta-E= -0.000000913656 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51672627947 IErMin= 6 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03-0.297D-02 0.112D-01 0.122D+00 0.282D+00 0.589D+00 Coeff: -0.371D-03-0.297D-02 0.112D-01 0.122D+00 0.282D+00 0.589D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=5.39D-05 DE=-9.14D-07 OVMax= 8.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 1.07D+00 4.98D-01 8.48D-01 7.18D-01 CP: 6.32D-01 E= -2465.51672637924 Delta-E= -0.000000099770 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51672637924 IErMin= 7 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.562D-02 0.557D-03 0.368D-01 0.122D+00 0.346D+00 Coeff-Com: 0.500D+00 Coeff: 0.136D-03-0.562D-02 0.557D-03 0.368D-01 0.122D+00 0.346D+00 Coeff: 0.500D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=1.52D-05 DE=-9.98D-08 OVMax= 3.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.07D+00 4.98D-01 8.50D-01 7.25D-01 CP: 7.05D-01 6.33D-01 E= -2465.51672639233 Delta-E= -0.000000013085 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51672639233 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.322D-02-0.109D-02 0.777D-02 0.411D-01 0.142D+00 Coeff-Com: 0.306D+00 0.507D+00 Coeff: 0.132D-03-0.322D-02-0.109D-02 0.777D-02 0.411D-01 0.142D+00 Coeff: 0.306D+00 0.507D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=5.19D-06 DE=-1.31D-08 OVMax= 1.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.07D+00 4.98D-01 8.51D-01 7.31D-01 CP: 7.12D-01 7.23D-01 6.78D-01 E= -2465.51672639424 Delta-E= -0.000000001917 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51672639424 IErMin= 9 ErrMin= 4.13D-07 ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-04-0.111D-02-0.717D-03-0.651D-03 0.664D-02 0.336D-01 Coeff-Com: 0.110D+00 0.297D+00 0.555D+00 Coeff: 0.594D-04-0.111D-02-0.717D-03-0.651D-03 0.664D-02 0.336D-01 Coeff: 0.110D+00 0.297D+00 0.555D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=2.42D-06 DE=-1.92D-09 OVMax= 5.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.07D+00 4.99D-01 8.51D-01 7.33D-01 CP: 7.18D-01 7.29D-01 7.79D-01 7.87D-01 E= -2465.51672639436 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51672639436 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-05 0.110D-05-0.207D-03-0.206D-02-0.456D-02-0.942D-02 Coeff-Com: 0.250D-02 0.729D-01 0.335D+00 0.606D+00 Coeff: 0.982D-05 0.110D-05-0.207D-03-0.206D-02-0.456D-02-0.942D-02 Coeff: 0.250D-02 0.729D-01 0.335D+00 0.606D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.28D-06 DE=-1.22D-10 OVMax= 2.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.07D+00 4.99D-01 8.52D-01 7.33D-01 CP: 7.19D-01 7.44D-01 7.96D-01 8.84D-01 7.61D-01 E= -2465.51672639423 Delta-E= 0.000000000133 Rises=F Damp=F DIIS: error= 5.42D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.51672639436 IErMin=11 ErrMin= 5.42D-08 ErrMax= 5.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-12 BMatP= 4.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.145D-03-0.261D-04-0.112D-02-0.348D-02-0.992D-02 Coeff-Com: -0.126D-01 0.406D-02 0.127D+00 0.355D+00 0.541D+00 Coeff: -0.168D-05 0.145D-03-0.261D-04-0.112D-02-0.348D-02-0.992D-02 Coeff: -0.126D-01 0.406D-02 0.127D+00 0.355D+00 0.541D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=4.07D-07 DE= 1.33D-10 OVMax= 7.05D-07 SCF Done: E(RB3LYP) = -2465.51672639 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0386 KE= 2.373855232902D+03 PE=-1.561932133335D+04 EE= 5.855299073071D+03 Leave Link 502 at Mon Dec 8 20:11:17 2025, MaxMem= 4026531840 cpu: 833.0 elap: 34.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:11:17 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= 19306 NPrTT= 120500 LenC2= 16163 LenP2D= 53996. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:11:18 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:11:18 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:11:28 2025, MaxMem= 4026531840 cpu: 249.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.39140764D+00-2.14373203D-01 1.07849353D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000160380 -0.001099175 0.002954366 2 8 0.000261090 0.000167596 -0.000567217 3 8 0.000949023 0.000603444 -0.001945393 4 8 0.001497139 0.000736071 -0.000140762 5 6 0.001113921 0.000752215 -0.000049308 6 1 -0.000125932 0.000516528 0.000191313 7 1 0.000044419 -0.000910883 0.000408333 8 6 -0.001985423 -0.000791222 -0.000018579 9 1 -0.000470322 -0.000194653 -0.000149299 10 8 -0.000468468 0.001001660 0.000179826 11 6 0.002638695 0.001045932 0.001192865 12 1 -0.000074976 -0.000399356 -0.000170801 13 7 -0.001889003 -0.000100380 -0.002384120 14 6 -0.000840318 -0.000614372 -0.001228119 15 1 -0.001019561 -0.000767755 0.000691438 16 7 -0.000148289 -0.002122263 -0.000576388 17 6 0.000268540 0.001192700 0.000802956 18 6 0.000418754 0.000384024 -0.001035984 19 8 -0.000123234 -0.000354163 0.000544671 20 7 0.000173911 0.000263004 -0.000166567 21 1 0.000038912 0.000088841 0.000076682 22 6 0.000140966 -0.000995340 -0.000203285 23 7 0.000075331 0.000493907 0.000643394 24 1 -0.000053023 0.000257869 -0.000181130 25 1 -0.000488729 -0.000091729 -0.000302384 26 7 0.000184391 -0.000099795 0.000199108 27 6 0.000457599 -0.000081191 0.001191648 28 6 0.000770843 -0.002338109 -0.000454148 29 1 -0.000013214 0.000560738 -0.000723539 30 6 -0.001064683 0.001161364 0.000789054 31 1 -0.000111383 -0.000293314 0.000236783 32 1 -0.000145047 0.000014431 -0.000435536 33 8 0.000964527 0.001291897 -0.001246340 34 78 0.000468740 -0.000216383 0.000513836 35 7 -0.000938977 -0.001200683 0.000140687 36 7 0.000114853 0.000167884 -0.000474747 37 7 0.001773549 0.000466137 0.000408939 38 1 -0.000380132 0.000017218 -0.000269650 39 1 -0.001316733 0.000305094 0.000218088 40 1 -0.000432090 -0.000191288 0.000069873 41 1 0.000073820 0.000091941 0.000121991 42 1 -0.000518888 0.000267450 0.000215927 43 1 0.000207464 -0.000173616 -0.000079901 44 1 0.001446100 -0.000704823 -0.000828278 45 1 0.000221979 -0.000152357 -0.000521350 46 1 -0.001329244 0.001274407 0.001336117 47 15 0.001504372 0.000384504 0.000227676 48 8 -0.000900564 -0.000035357 0.000262262 49 8 -0.000240946 0.000889334 0.000893905 50 8 -0.000175445 -0.000817246 0.000512645 51 6 0.000013541 0.000167602 -0.000098039 52 1 0.000105121 -0.000066348 -0.000145471 53 1 -0.000125124 0.000119472 -0.000059203 54 1 0.000039278 -0.000013340 -0.000028067 55 8 -0.001233421 0.000367604 -0.000814853 56 6 0.000543957 -0.000416621 0.000220494 57 1 -0.000022845 0.000077692 -0.000044531 58 1 -0.000015986 -0.000008347 0.000217926 59 1 -0.000019216 0.000121551 -0.000119813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954366 RMS 0.000773670 Leave Link 716 at Mon Dec 8 20:11:28 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 0.008675429 RMS 0.001282381 Search for a local minimum. Step number 87 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12824D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 85 84 86 87 DE= -6.72D-04 DEPred=-7.24D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 3.3816D-01 7.0963D-01 Trust test= 9.29D-01 RLast= 2.37D-01 DXMaxT set to 3.38D-01 ITU= 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 ITU= 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00122 0.00183 0.00286 0.00534 Eigenvalues --- 0.00619 0.00737 0.00821 0.00986 0.01274 Eigenvalues --- 0.01428 0.01529 0.01628 0.01681 0.01855 Eigenvalues --- 0.01933 0.01967 0.02005 0.02151 0.02209 Eigenvalues --- 0.02388 0.02433 0.02784 0.02800 0.02973 Eigenvalues --- 0.03131 0.03289 0.03396 0.03547 0.03646 Eigenvalues --- 0.03838 0.03993 0.04087 0.04294 0.04341 Eigenvalues --- 0.04935 0.05124 0.05315 0.05589 0.05705 Eigenvalues --- 0.05920 0.06039 0.06301 0.06636 0.06919 Eigenvalues --- 0.07173 0.07349 0.07430 0.08406 0.09153 Eigenvalues --- 0.09933 0.09943 0.10222 0.10322 0.10404 Eigenvalues --- 0.10771 0.11691 0.11840 0.12185 0.12686 Eigenvalues --- 0.13226 0.13600 0.14192 0.14511 0.14787 Eigenvalues --- 0.15216 0.15528 0.15626 0.15696 0.15814 Eigenvalues --- 0.15848 0.15909 0.15939 0.15979 0.15994 Eigenvalues --- 0.16032 0.16048 0.16122 0.16206 0.16384 Eigenvalues --- 0.16434 0.16774 0.16886 0.17329 0.17402 Eigenvalues --- 0.17780 0.18462 0.19229 0.19479 0.20524 Eigenvalues --- 0.21649 0.21793 0.21945 0.22242 0.23479 Eigenvalues --- 0.23841 0.24115 0.24326 0.24920 0.24954 Eigenvalues --- 0.24961 0.25148 0.25243 0.26086 0.26279 Eigenvalues --- 0.27757 0.28268 0.28709 0.29215 0.31443 Eigenvalues --- 0.32083 0.32500 0.33069 0.33554 0.33894 Eigenvalues --- 0.34140 0.34227 0.34257 0.34334 0.34356 Eigenvalues --- 0.34414 0.34463 0.34572 0.34608 0.34648 Eigenvalues --- 0.34891 0.35053 0.35156 0.35591 0.36444 Eigenvalues --- 0.36670 0.36912 0.38080 0.39425 0.40323 Eigenvalues --- 0.41779 0.42416 0.42575 0.43254 0.43320 Eigenvalues --- 0.43404 0.43514 0.43546 0.43843 0.43971 Eigenvalues --- 0.44137 0.44302 0.44635 0.45231 0.47713 Eigenvalues --- 0.47857 0.49630 0.50351 0.51513 0.53259 Eigenvalues --- 0.54152 0.56683 0.58574 0.61137 0.62733 Eigenvalues --- 0.64838 0.65789 0.66894 0.70335 0.76987 Eigenvalues --- 0.89271 1.01397 1.76328 2.32658 4.83591 Eigenvalues --- 36.25374 RFO step: Lambda=-8.26200501D-04 EMin= 1.14598806D-03 Quartic linear search produced a step of -0.05873. Iteration 1 RMS(Cart)= 0.08936165 RMS(Int)= 0.00129315 Iteration 2 RMS(Cart)= 0.00439032 RMS(Int)= 0.00011373 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00011371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011371 ITry= 1 IFail=0 DXMaxC= 4.30D-01 DCOld= 1.00D+10 DXMaxT= 3.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80820 0.00057 0.00002 0.00087 0.00088 2.80908 R2 2.88336 -0.00192 0.00002 -0.00215 -0.00213 2.88123 R3 3.17577 0.00023 -0.00014 0.00304 0.00290 3.17867 R4 3.13123 0.00083 0.00007 -0.00218 -0.00211 3.12912 R5 2.70861 -0.00151 0.00000 -0.00225 -0.00225 2.70636 R6 2.06767 -0.00035 0.00004 0.00007 0.00011 2.06778 R7 2.07305 0.00006 -0.00008 -0.00040 -0.00047 2.07258 R8 2.88372 0.00062 0.00003 0.00146 0.00149 2.88521 R9 2.07765 -0.00028 0.00001 -0.00016 -0.00016 2.07749 R10 2.78814 0.00214 -0.00028 0.00276 0.00249 2.79063 R11 2.91122 0.00004 -0.00014 0.00085 0.00072 2.91194 R12 2.66154 0.00037 0.00009 -0.00230 -0.00222 2.65931 R13 2.06271 -0.00003 0.00001 -0.00028 -0.00027 2.06244 R14 2.85700 0.00261 -0.00009 0.00326 0.00316 2.86017 R15 2.89115 0.00014 -0.00019 0.00121 0.00103 2.89217 R16 2.56216 0.00299 -0.00001 -0.00014 -0.00013 2.56203 R17 2.60316 -0.00002 -0.00007 0.00164 0.00147 2.60463 R18 2.05015 -0.00079 0.00006 -0.00190 -0.00183 2.04832 R19 2.49746 0.00229 0.00006 -0.00170 -0.00154 2.49592 R20 2.61991 -0.00057 -0.00002 -0.00167 -0.00163 2.61828 R21 3.90341 0.00014 0.00024 -0.00790 -0.00767 3.89574 R22 2.69025 -0.00030 -0.00000 -0.00164 -0.00162 2.68863 R23 2.64558 -0.00157 0.00009 -0.00129 -0.00125 2.64433 R24 2.33577 0.00062 0.00001 0.00015 0.00016 2.33593 R25 2.67640 -0.00018 -0.00004 0.00035 0.00030 2.67670 R26 1.91688 0.00001 0.00000 -0.00009 -0.00009 1.91679 R27 2.60904 -0.00070 0.00000 -0.00039 -0.00042 2.60862 R28 2.57572 0.00081 0.00001 0.00329 0.00330 2.57901 R29 2.48541 -0.00019 0.00001 -0.00039 -0.00041 2.48500 R30 1.90951 0.00030 0.00001 0.00070 0.00072 1.91022 R31 1.90696 0.00037 0.00002 0.00103 0.00105 1.90801 R32 2.55342 0.00004 -0.00003 0.00038 0.00036 2.55377 R33 2.05872 -0.00083 0.00019 -0.00348 -0.00329 2.05543 R34 2.89540 -0.00044 0.00003 0.00443 0.00446 2.89986 R35 2.63333 0.00184 0.00007 0.00245 0.00252 2.63585 R36 2.06452 0.00013 -0.00001 0.00130 0.00129 2.06582 R37 2.07105 0.00021 0.00001 -0.00060 -0.00059 2.07046 R38 3.20834 0.00104 0.00020 0.00051 0.00071 3.20905 R39 3.92596 -0.00083 -0.00027 0.00298 0.00271 3.92867 R40 3.99786 0.00000 -0.00038 0.00351 0.00313 4.00099 R41 3.94725 -0.00064 0.00006 -0.00189 -0.00182 3.94544 R42 2.00395 -0.00050 0.00013 -0.00487 -0.00475 1.99920 R43 1.93234 -0.00035 -0.00000 0.00019 0.00018 1.93252 R44 1.96347 -0.00224 -0.00033 -0.00374 -0.00407 1.95941 R45 1.92708 -0.00003 0.00003 -0.00026 -0.00024 1.92684 R46 1.95544 0.00059 0.00008 0.00010 0.00018 1.95563 R47 1.92970 0.00004 0.00001 -0.00015 -0.00014 1.92956 R48 1.92629 0.00023 0.00002 0.00037 0.00039 1.92668 R49 2.01176 -0.00102 0.00012 -0.00446 -0.00435 2.00742 R50 1.93003 -0.00013 -0.00002 0.00033 0.00030 1.93033 R51 2.82551 -0.00074 0.00001 -0.00032 -0.00030 2.82520 R52 2.88363 0.00023 0.00000 0.00091 0.00091 2.88454 R53 3.08379 -0.00043 -0.00015 0.00458 0.00443 3.08822 R54 2.69580 0.00002 0.00005 -0.00122 -0.00116 2.69463 R55 2.07179 -0.00000 -0.00002 0.00037 0.00035 2.07214 R56 2.07312 -0.00009 -0.00001 0.00005 0.00004 2.07317 R57 2.06542 0.00005 0.00000 -0.00009 -0.00009 2.06534 R58 2.70480 -0.00045 0.00004 -0.00075 -0.00071 2.70409 R59 2.06770 -0.00001 -0.00001 -0.00011 -0.00012 2.06759 R60 2.06820 -0.00001 0.00003 -0.00032 -0.00029 2.06791 R61 2.07438 0.00013 0.00001 -0.00086 -0.00085 2.07353 A1 2.17606 -0.00060 -0.00016 0.00075 0.00056 2.17662 A2 1.92290 -0.00058 0.00005 -0.00329 -0.00325 1.91965 A3 1.95436 -0.00023 0.00008 -0.00196 -0.00187 1.95249 A4 1.81596 0.00045 -0.00007 -0.00562 -0.00571 1.81026 A5 1.80392 0.00126 0.00016 0.00487 0.00504 1.80896 A6 1.73651 -0.00012 -0.00004 0.00685 0.00681 1.74331 A7 2.14084 -0.00269 0.00030 0.00543 0.00573 2.14657 A8 1.91524 -0.00074 0.00003 -0.00049 -0.00047 1.91477 A9 1.91075 -0.00242 -0.00039 0.00253 0.00213 1.91288 A10 1.94744 0.00446 0.00004 0.00110 0.00113 1.94857 A11 1.89731 0.00038 0.00001 0.00045 0.00047 1.89778 A12 1.93444 -0.00172 0.00005 -0.00813 -0.00808 1.92636 A13 1.85715 -0.00006 0.00026 0.00479 0.00504 1.86220 A14 1.86372 -0.00144 -0.00007 -0.00113 -0.00119 1.86253 A15 1.94556 0.00289 -0.00030 -0.00041 -0.00073 1.94483 A16 2.06666 0.00015 0.00004 0.00646 0.00649 2.07315 A17 1.88676 -0.00147 0.00002 -0.00120 -0.00118 1.88558 A18 1.90644 0.00006 0.00018 -0.00602 -0.00584 1.90060 A19 1.78856 -0.00030 0.00014 0.00171 0.00184 1.79041 A20 1.92307 0.00099 0.00007 0.00095 0.00101 1.92407 A21 1.92884 0.00085 -0.00000 -0.00106 -0.00105 1.92779 A22 1.89240 0.00196 0.00006 0.00241 0.00245 1.89485 A23 1.85088 -0.00182 0.00011 -0.00285 -0.00275 1.84813 A24 1.86027 -0.00401 0.00030 -0.00003 0.00028 1.86055 A25 2.03148 -0.00114 0.00011 0.00505 0.00515 2.03663 A26 1.89652 0.00457 -0.00059 -0.00357 -0.00415 1.89237 A27 2.11058 0.00868 -0.00040 -0.00442 -0.00509 2.10549 A28 2.28876 -0.00742 0.00056 -0.00100 -0.00076 2.28800 A29 1.86723 -0.00119 0.00002 -0.00138 -0.00143 1.86580 A30 2.14205 0.00144 -0.00033 0.00688 0.00622 2.14827 A31 1.96174 -0.00064 0.00007 0.00030 0.00053 1.96227 A32 2.17914 -0.00081 0.00025 -0.00646 -0.00654 2.17260 A33 1.84734 -0.00026 -0.00011 0.00079 0.00043 1.84778 A34 2.00065 0.00444 -0.00034 0.00561 0.00448 2.00513 A35 2.43455 -0.00419 0.00043 -0.00433 -0.00449 2.43005 A36 2.29225 -0.00081 -0.00012 -0.00285 -0.00312 2.28912 A37 1.89687 0.00071 0.00009 -0.00023 -0.00002 1.89685 A38 2.08871 0.00004 0.00000 0.00155 0.00146 2.09017 A39 2.25964 -0.00007 -0.00006 -0.00095 -0.00103 2.25861 A40 1.92580 0.00027 0.00003 -0.00158 -0.00153 1.92428 A41 2.09703 -0.00020 0.00002 0.00274 0.00274 2.09977 A42 1.99192 0.00014 0.00003 0.00133 0.00136 1.99328 A43 2.18988 -0.00021 -0.00002 -0.00001 -0.00004 2.18983 A44 2.10126 0.00007 -0.00001 -0.00125 -0.00126 2.10000 A45 2.04395 0.00012 -0.00003 -0.00115 -0.00116 2.04279 A46 2.15381 -0.00032 0.00003 0.00015 0.00016 2.15397 A47 2.08516 0.00019 -0.00001 0.00093 0.00094 2.08610 A48 2.00912 0.00007 0.00016 -0.00977 -0.01016 1.99896 A49 2.10460 -0.00003 0.00018 -0.01060 -0.01096 2.09364 A50 2.03202 -0.00017 0.00007 -0.01101 -0.01161 2.02041 A51 1.98147 0.00040 0.00000 -0.00027 -0.00025 1.98122 A52 1.85062 0.00141 -0.00006 0.00028 0.00024 1.85086 A53 2.21412 -0.00121 0.00008 0.00087 0.00088 2.21500 A54 2.21831 -0.00019 -0.00003 -0.00126 -0.00126 2.21705 A55 1.89914 0.00087 0.00025 0.00201 0.00227 1.90140 A56 1.76072 -0.00056 -0.00000 -0.00673 -0.00673 1.75400 A57 2.02539 -0.00056 -0.00052 0.00080 0.00027 2.02566 A58 1.87712 0.00023 0.00001 0.00199 0.00200 1.87912 A59 1.87141 0.00058 0.00037 0.00004 0.00040 1.87182 A60 2.02266 -0.00049 -0.00008 0.00197 0.00189 2.02455 A61 1.72920 0.00214 0.00038 0.00431 0.00469 1.73389 A62 1.98540 -0.00054 -0.00052 -0.00559 -0.00611 1.97929 A63 1.92252 -0.00099 0.00050 0.00304 0.00355 1.92606 A64 1.98309 0.00038 -0.00092 0.00240 0.00149 1.98458 A65 1.93794 -0.00161 0.00072 -0.00233 -0.00162 1.93632 A66 1.90112 0.00058 -0.00008 -0.00139 -0.00148 1.89965 A67 2.00033 0.00245 -0.00004 0.00164 0.00161 2.00193 A68 1.62151 0.00230 -0.00013 -0.00002 -0.00002 1.62149 A69 1.53076 -0.00165 0.00009 -0.00880 -0.00876 1.52200 A70 1.46313 -0.00093 0.00002 0.00226 0.00248 1.46561 A71 1.68498 0.00021 0.00010 0.00846 0.00835 1.69332 A72 2.11236 0.00189 -0.00042 -0.00613 -0.00653 2.10583 A73 1.90746 0.00002 0.00004 0.00416 0.00417 1.91163 A74 1.85866 -0.00045 -0.00011 0.00546 0.00535 1.86401 A75 1.79541 -0.00063 0.00008 0.00240 0.00248 1.79790 A76 1.90094 -0.00103 0.00012 -0.00381 -0.00366 1.89728 A77 1.87846 0.00006 0.00039 -0.00210 -0.00176 1.87669 A78 1.99854 -0.00014 -0.00000 0.00251 0.00251 2.00105 A79 1.85112 0.00030 -0.00009 -0.00395 -0.00404 1.84709 A80 1.94781 -0.00019 -0.00007 0.00171 0.00163 1.94944 A81 1.88584 -0.00012 0.00010 -0.00021 -0.00010 1.88574 A82 1.88034 0.00021 0.00001 0.00033 0.00033 1.88067 A83 1.89724 -0.00007 0.00006 -0.00064 -0.00058 1.89665 A84 2.02963 -0.00050 -0.00021 -0.00451 -0.00475 2.02488 A85 1.73494 -0.00099 -0.00021 0.00144 0.00122 1.73615 A86 2.01558 0.00047 0.00035 0.00237 0.00275 2.01833 A87 1.90164 0.00031 -0.00000 -0.00398 -0.00399 1.89765 A88 1.87297 0.00019 -0.00003 0.00127 0.00125 1.87421 A89 1.89986 0.00052 0.00010 0.00348 0.00354 1.90340 A90 1.90714 0.00031 -0.00014 0.00215 0.00201 1.90915 A91 1.84189 0.00033 0.00010 0.00312 0.00323 1.84511 A92 1.70352 0.00005 -0.00008 -0.00126 -0.00134 1.70218 A93 2.12285 0.00029 -0.00014 -0.00259 -0.00274 2.12012 A94 1.96314 0.00014 -0.00004 -0.00068 -0.00072 1.96243 A95 1.87532 -0.00113 0.00031 -0.00017 0.00013 1.87546 A96 2.10144 -0.00005 -0.00017 0.00017 0.00000 2.10144 A97 1.89521 0.00009 -0.00009 0.00200 0.00191 1.89712 A98 1.90291 -0.00011 0.00007 -0.00130 -0.00122 1.90169 A99 1.93959 0.00002 -0.00002 -0.00089 -0.00090 1.93869 A100 1.89946 0.00003 0.00005 -0.00046 -0.00041 1.89906 A101 1.91961 -0.00012 0.00004 -0.00146 -0.00142 1.91819 A102 1.90654 0.00010 -0.00006 0.00210 0.00205 1.90858 A103 2.04306 -0.00031 -0.00002 0.00410 0.00408 2.04713 A104 1.93138 0.00016 -0.00010 0.00070 0.00060 1.93198 A105 1.87164 -0.00036 0.00008 -0.00119 -0.00111 1.87053 A106 1.93465 0.00018 0.00005 0.00045 0.00050 1.93514 A107 1.91371 0.00011 0.00008 -0.00035 -0.00027 1.91344 A108 1.90676 -0.00010 -0.00011 0.00095 0.00085 1.90760 A109 1.90527 0.00000 0.00001 -0.00063 -0.00062 1.90465 A110 3.21574 -0.00144 0.00019 -0.00034 -0.00042 3.21532 A111 3.14811 -0.00072 0.00011 0.01072 0.01082 3.15893 A112 2.87798 0.00019 0.00000 -0.00997 -0.01011 2.86788 A113 3.07659 0.00010 -0.00025 -0.00342 -0.00366 3.07293 D1 0.05827 -0.00053 0.00051 0.05142 0.05191 0.11019 D2 2.42824 -0.00139 0.00028 0.04555 0.04586 2.47410 D3 -1.99692 0.00001 0.00042 0.05145 0.05186 -1.94506 D4 -0.65862 0.00052 0.00137 0.03190 0.03327 -0.62534 D5 -3.04254 0.00045 0.00139 0.02834 0.02974 -3.01280 D6 1.37286 -0.00030 0.00144 0.03102 0.03245 1.40531 D7 0.52046 -0.00066 0.00282 -0.05532 -0.05250 0.46795 D8 -1.56051 0.00079 0.00303 -0.05712 -0.05409 -1.61460 D9 2.67154 -0.00030 0.00293 -0.06529 -0.06236 2.60917 D10 -3.12032 -0.00072 -0.00029 0.00193 0.00164 -3.11868 D11 -1.06317 -0.00178 -0.00047 -0.00043 -0.00090 -1.06408 D12 1.00457 0.00031 -0.00050 0.00634 0.00584 1.01040 D13 -0.98020 0.00025 -0.00019 -0.00372 -0.00391 -0.98410 D14 1.07695 -0.00080 -0.00037 -0.00608 -0.00645 1.07050 D15 -3.13850 0.00129 -0.00040 0.00069 0.00029 -3.13821 D16 1.07968 -0.00025 -0.00000 -0.00472 -0.00473 1.07494 D17 3.13682 -0.00131 -0.00018 -0.00708 -0.00727 3.12955 D18 -1.07863 0.00078 -0.00021 -0.00032 -0.00053 -1.07916 D19 2.48529 0.00137 0.00077 0.01612 0.01689 2.50218 D20 -1.75468 0.00036 0.00053 0.01379 0.01432 -1.74036 D21 0.25757 -0.00030 0.00080 0.00732 0.00814 0.26570 D22 -0.83126 -0.00232 0.00039 -0.00887 -0.00848 -0.83974 D23 -2.80257 -0.00263 0.00029 -0.00875 -0.00846 -2.81104 D24 1.28017 -0.00126 0.00071 -0.00671 -0.00601 1.27416 D25 -2.96822 -0.00051 0.00031 -0.00702 -0.00671 -2.97493 D26 1.34365 -0.00083 0.00021 -0.00691 -0.00669 1.33696 D27 -0.85679 0.00054 0.00062 -0.00486 -0.00424 -0.86103 D28 1.31705 0.00127 0.00014 -0.00406 -0.00392 1.31313 D29 -0.65426 0.00096 0.00004 -0.00395 -0.00390 -0.65816 D30 -2.85470 0.00232 0.00045 -0.00190 -0.00145 -2.85615 D31 2.46686 -0.00245 -0.00105 -0.00169 -0.00272 2.46413 D32 -1.78335 -0.00566 -0.00065 -0.00090 -0.00154 -1.78489 D33 0.25064 -0.00033 -0.00125 -0.00534 -0.00658 0.24405 D34 0.52191 -0.00161 0.00042 -0.06792 -0.06752 0.45440 D35 -2.84167 -0.00105 0.00164 -0.11300 -0.11135 -2.95303 D36 2.59867 -0.00176 0.00061 -0.06791 -0.06731 2.53136 D37 -0.76492 -0.00120 0.00183 -0.11300 -0.11115 -0.87607 D38 -1.48241 -0.00289 0.00057 -0.06395 -0.06340 -1.54581 D39 1.43719 -0.00233 0.00179 -0.10904 -0.10723 1.32996 D40 -0.65079 0.00020 0.00118 0.00039 0.00156 -0.64923 D41 -2.76103 -0.00131 0.00226 -0.00255 -0.00029 -2.76132 D42 1.38211 -0.00092 0.00236 0.00098 0.00334 1.38545 D43 -2.80377 0.00128 0.00102 0.00061 0.00164 -2.80214 D44 1.36917 -0.00023 0.00211 -0.00233 -0.00021 1.36896 D45 -0.77088 0.00016 0.00221 0.00120 0.00342 -0.76746 D46 1.38041 0.00377 0.00101 -0.00004 0.00098 1.38139 D47 -0.72983 0.00227 0.00209 -0.00298 -0.00087 -0.73070 D48 -2.86988 0.00265 0.00220 0.00055 0.00276 -2.86712 D49 -0.21340 -0.00093 0.00088 -0.00614 -0.00506 -0.21845 D50 2.95125 -0.00047 0.00138 -0.03872 -0.03734 2.91391 D51 3.10246 -0.00029 -0.00014 0.02911 0.02911 3.13157 D52 -0.01608 0.00017 0.00035 -0.00347 -0.00317 -0.01925 D53 -2.95382 -0.00132 -0.00119 0.04071 0.03959 -2.91423 D54 0.20462 -0.00134 -0.00100 0.04765 0.04676 0.25138 D55 -0.01101 0.00030 -0.00014 0.00002 -0.00012 -0.01113 D56 -3.13576 0.00028 0.00004 0.00696 0.00705 -3.12871 D57 0.03620 -0.00056 -0.00041 0.00542 0.00509 0.04129 D58 -3.13637 -0.00066 -0.00086 0.05501 0.05427 -3.08210 D59 -3.08176 -0.00013 0.00011 -0.02819 -0.02793 -3.10969 D60 0.02886 -0.00023 -0.00034 0.02140 0.02125 0.05011 D61 2.98514 0.00017 0.00003 -0.02147 -0.02153 2.96361 D62 -0.04211 0.00071 0.00030 -0.00523 -0.00500 -0.04710 D63 -0.11310 0.00001 0.00070 -0.09123 -0.09017 -0.20327 D64 -3.14035 0.00055 0.00097 -0.07499 -0.07364 3.06919 D65 0.90262 -0.00069 0.00020 0.01990 0.02009 0.92271 D66 -2.30308 -0.00041 -0.00007 0.01391 0.01376 -2.28932 D67 -2.28485 -0.00061 -0.00051 0.09363 0.09280 -2.19206 D68 0.79263 -0.00033 -0.00077 0.08764 0.08646 0.87909 D69 -2.04418 0.00014 -0.00009 0.02043 0.02019 -2.02398 D70 -0.08020 -0.00009 -0.00027 0.01295 0.01254 -0.06767 D71 1.90111 0.00042 -0.00025 0.01755 0.01718 1.91830 D72 0.93551 0.00004 -0.00087 0.10292 0.10237 1.03788 D73 2.89948 -0.00020 -0.00106 0.09543 0.09471 2.99419 D74 -1.40239 0.00031 -0.00103 0.10003 0.09936 -1.30303 D75 -0.05115 0.00054 -0.00002 0.01217 0.01214 -0.03900 D76 3.13177 0.00054 0.00041 0.00618 0.00656 3.13832 D77 2.96572 -0.00002 -0.00032 -0.00568 -0.00602 2.95970 D78 -0.13455 -0.00002 0.00012 -0.01167 -0.01161 -0.14616 D79 0.03287 -0.00060 -0.00009 0.00320 0.00315 0.03602 D80 -3.12562 -0.00059 -0.00028 -0.00374 -0.00401 -3.12963 D81 -3.00996 -0.00006 0.00015 0.01754 0.01781 -2.99215 D82 0.11473 -0.00005 -0.00003 0.01061 0.01066 0.12539 D83 -3.07798 0.00004 0.00011 0.01120 0.01134 -3.06664 D84 0.08078 0.00007 -0.00010 0.00704 0.00694 0.08773 D85 0.10051 0.00004 0.00050 0.00594 0.00643 0.10693 D86 -3.02392 0.00006 0.00029 0.00177 0.00203 -3.02189 D87 -3.10076 -0.00003 0.00010 0.00315 0.00326 -3.09751 D88 0.01579 -0.00012 -0.00001 0.00043 0.00044 0.01622 D89 0.05900 -0.00001 -0.00013 -0.00128 -0.00141 0.05758 D90 -3.10764 -0.00010 -0.00024 -0.00400 -0.00423 -3.11187 D91 -2.98184 -0.00008 -0.00089 0.01081 0.00975 -2.97209 D92 -0.39889 -0.00038 -0.00012 -0.05066 -0.05061 -0.44950 D93 0.18377 0.00002 -0.00079 0.01343 0.01247 0.19624 D94 2.76672 -0.00028 -0.00002 -0.04804 -0.04790 2.71882 D95 -0.05373 0.00007 0.00011 -0.00323 -0.00313 -0.05686 D96 3.06226 -0.00003 -0.00000 -0.00604 -0.00604 3.05622 D97 3.11016 0.00005 -0.00032 -0.01056 -0.01095 3.09921 D98 -0.01113 0.00001 -0.00009 -0.00221 -0.00234 -0.01347 D99 0.78357 0.00012 -0.00070 0.00238 0.00169 0.78526 D100 2.89550 0.00095 -0.00148 -0.00053 -0.00201 2.89350 D101 -1.23752 0.00075 -0.00173 -0.00239 -0.00410 -1.24162 D102 -1.20444 -0.00068 -0.00098 0.00236 0.00139 -1.20304 D103 0.90750 0.00014 -0.00176 -0.00055 -0.00231 0.90519 D104 3.05766 -0.00005 -0.00201 -0.00240 -0.00440 3.05326 D105 2.98584 -0.00129 -0.00140 -0.00043 -0.00184 2.98399 D106 -1.18542 -0.00047 -0.00219 -0.00335 -0.00554 -1.19096 D107 0.96475 -0.00066 -0.00244 -0.00520 -0.00764 0.95711 D108 -1.95280 -0.00281 -0.00214 -0.02565 -0.02779 -1.98059 D109 0.17341 -0.00160 -0.00189 -0.02247 -0.02436 0.14905 D110 2.26942 -0.00118 -0.00165 -0.01863 -0.02028 2.24914 D111 1.77943 -0.00138 -0.00051 0.02495 0.02445 1.80388 D112 -0.53071 -0.00220 -0.00030 0.02447 0.02416 -0.50654 D113 -2.46022 -0.00110 -0.00063 0.02432 0.02370 -2.43653 D114 0.29843 -0.00055 -0.00140 0.02557 0.02425 0.32268 D115 2.37665 -0.00001 -0.00156 0.02805 0.02654 2.40319 D116 -1.88211 -0.00016 -0.00114 0.03059 0.02946 -1.85265 D117 -3.11106 -0.00028 -0.00142 0.01558 0.01413 -3.09692 D118 -1.03284 0.00027 -0.00158 0.01806 0.01642 -1.01642 D119 0.99159 0.00011 -0.00116 0.02059 0.01934 1.01093 D120 -2.58939 -0.00032 -0.00144 0.02136 0.01991 -2.56948 D121 -0.53177 -0.00030 -0.00145 0.01854 0.01705 -0.51472 D122 1.53604 -0.00009 -0.00149 0.01342 0.01190 1.54794 D123 -0.53712 0.00026 -0.00168 0.02130 0.01962 -0.51750 D124 1.52050 0.00029 -0.00169 0.01847 0.01676 1.53726 D125 -2.69488 0.00050 -0.00173 0.01336 0.01161 -2.68327 D126 1.48916 -0.00008 -0.00126 0.02713 0.02593 1.51510 D127 -2.73640 -0.00005 -0.00127 0.02430 0.02307 -2.71333 D128 -0.66859 0.00016 -0.00131 0.01919 0.01792 -0.65067 D129 -2.92347 0.00015 -0.00016 -0.00712 -0.00736 -2.93083 D130 -0.84560 0.00013 -0.00010 -0.00861 -0.00878 -0.85437 D131 1.21779 0.00013 -0.00012 -0.01085 -0.01104 1.20675 D132 0.48173 -0.00004 -0.00017 0.00285 0.00274 0.48448 D133 2.55961 -0.00006 -0.00010 0.00136 0.00133 2.56094 D134 -1.66020 -0.00006 -0.00013 -0.00088 -0.00093 -1.66113 D135 -3.05844 0.00017 -0.00020 -0.00218 -0.00247 -3.06091 D136 -1.02191 -0.00030 -0.00042 -0.00799 -0.00851 -1.03042 D137 1.00650 -0.00009 -0.00029 -0.00200 -0.00239 1.00411 D138 0.14815 0.00007 0.00005 0.00124 0.00119 0.14934 D139 2.18468 -0.00040 -0.00018 -0.00457 -0.00485 2.17983 D140 -2.07010 -0.00019 -0.00004 0.00142 0.00127 -2.06883 D141 -1.89822 0.00005 -0.00069 -0.03152 -0.03222 -1.93044 D142 0.10117 0.00047 -0.00091 -0.02996 -0.03087 0.07030 D143 2.48300 -0.00004 -0.00085 -0.03437 -0.03522 2.44778 D144 2.20376 -0.00023 0.00242 -0.03628 -0.03386 2.16990 D145 -2.01228 -0.00021 0.00248 -0.03643 -0.03395 -2.04623 D146 0.09013 -0.00015 0.00244 -0.03522 -0.03277 0.05736 D147 0.86614 0.00007 0.00028 -0.02408 -0.02380 0.84233 D148 2.95273 0.00008 0.00036 -0.02483 -0.02447 2.92826 D149 -1.25222 -0.00004 0.00045 -0.02606 -0.02562 -1.27784 Item Value Threshold Converged? Maximum Force 0.008675 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.429666 0.001800 NO RMS Displacement 0.089726 0.001200 NO Predicted change in Energy=-4.769300D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:11:28 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.082092 14.353827 -1.436102 2 8 0 21.006137 14.113794 -2.575495 3 8 0 20.179457 13.665102 -0.079329 4 8 0 20.056722 15.991143 -1.051472 5 6 0 20.728497 16.986097 -1.832388 6 1 0 20.816031 16.645001 -2.868399 7 1 0 21.735158 17.151919 -1.429870 8 6 0 20.006090 18.329919 -1.774491 9 1 0 20.572204 19.021091 -2.415107 10 8 0 18.634207 18.228589 -2.311534 11 6 0 17.760981 19.050062 -1.574645 12 1 0 17.038195 19.529419 -2.237176 13 7 0 16.966330 18.179360 -0.625332 14 6 0 17.465337 16.995649 -0.191826 15 1 0 18.334185 16.522141 -0.634303 16 7 0 16.782299 16.503155 0.825712 17 6 0 15.738960 17.387962 1.045399 18 6 0 14.584078 17.287606 1.870281 19 8 0 14.205571 16.348720 2.579663 20 7 0 13.802080 18.463852 1.764254 21 1 0 12.997368 18.485318 2.381365 22 6 0 14.050716 19.516387 0.906394 23 7 0 13.213657 20.591471 0.984366 24 1 0 13.330472 21.268963 0.243307 25 1 0 12.270898 20.472707 1.325755 26 7 0 15.055926 19.537871 0.058848 27 6 0 15.865637 18.460212 0.155270 28 6 0 19.781094 18.992788 -0.401738 29 1 0 19.374309 18.253710 0.284808 30 6 0 18.655280 19.976560 -0.747496 31 1 0 18.153621 20.395993 0.128555 32 1 0 19.030011 20.798240 -1.367857 33 8 0 20.909685 19.543872 0.205016 34 78 0 17.542087 14.757718 1.616976 35 7 0 19.438795 15.571748 1.865864 36 7 0 15.578957 13.973106 1.502187 37 7 0 18.530024 12.936651 1.875337 38 1 0 17.960794 12.098720 1.759824 39 1 0 19.218473 12.995191 1.068461 40 1 0 19.048601 12.835208 2.749535 41 1 0 15.441450 13.096129 2.003857 42 1 0 14.964117 14.687067 1.930198 43 1 0 15.286625 13.827540 0.534740 44 1 0 19.579642 16.620259 1.868892 45 1 0 19.817243 15.285974 2.771910 46 1 0 20.041556 15.157377 1.130962 47 15 0 21.400410 18.764361 1.631647 48 8 0 22.593519 17.910205 1.345233 49 8 0 20.129247 18.179234 2.241371 50 8 0 21.782765 20.103526 2.486689 51 6 0 23.142659 20.394935 2.801445 52 1 0 23.382564 21.397909 2.428803 53 1 0 23.266536 20.383595 3.891442 54 1 0 23.816093 19.660342 2.352719 55 8 0 18.498657 14.139286 -1.870365 56 6 0 18.120415 14.539958 -3.190965 57 1 0 18.824358 14.147121 -3.930722 58 1 0 17.122937 14.131287 -3.379365 59 1 0 18.082091 15.633567 -3.271855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1020936 0.0905461 0.0690878 Leave Link 202 at Mon Dec 8 20:11:28 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4927.4491913619 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:11:28 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= 19306 NPrTT= 120500 LenC2= 16165 LenP2D= 54052. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.54D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 569 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:11:29 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:11:29 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.008143 -0.005698 -0.032891 Rot= 1.000000 -0.000575 -0.000123 0.000049 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30487377457 Leave Link 401 at Mon Dec 8 20:11:31 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.49352315759 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.49352315759 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.305 Goal= None Shift= 0.000 GapD= 1.305 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.73D-04 MaxDP=1.39D-02 OVMax= 1.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.73D-04 CP: 1.00D+00 E= -2465.51650480857 Delta-E= -0.022981650978 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51650480857 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.568D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.567D-01 0.106D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=2.14D-03 DE=-2.30D-02 OVMax= 3.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.33D-05 CP: 1.00D+00 1.08D+00 E= -2465.51664069951 Delta-E= -0.000135890944 Rises=F Damp=F DIIS: error= 4.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51664069951 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: -0.389D-01 0.594D+00 0.445D+00 Coeff-En: 0.000D+00 0.206D+00 0.794D+00 Coeff: -0.123D-01 0.329D+00 0.683D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=2.63D-03 DE=-1.36D-04 OVMax= 3.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 1.09D+00 3.16D-01 E= -2465.51666456373 Delta-E= -0.000023864222 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51666456373 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: -0.110D-01 0.142D+00 0.462D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.470D+00 0.530D+00 Coeff: -0.109D-01 0.142D+00 0.462D+00 0.407D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.38D-03 DE=-2.39D-05 OVMax= 1.69D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.42D-06 CP: 1.00D+00 1.09D+00 6.22D-01 4.91D-01 E= -2465.51681106763 Delta-E= -0.000146503895 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51681106763 IErMin= 5 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.185D-01 0.228D+00 0.244D+00 0.512D+00 Coeff: -0.230D-02 0.185D-01 0.228D+00 0.244D+00 0.512D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=2.59D-04 DE=-1.47D-04 OVMax= 3.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.09D+00 6.35D-01 5.38D-01 6.37D-01 E= -2465.51681334268 Delta-E= -0.000002275053 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51681334268 IErMin= 6 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-04-0.865D-02 0.772D-01 0.949D-01 0.310D+00 0.526D+00 Coeff: 0.440D-04-0.865D-02 0.772D-01 0.949D-01 0.310D+00 0.526D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.05D-04 DE=-2.28D-06 OVMax= 1.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.20D-07 CP: 1.00D+00 1.09D+00 6.41D-01 5.42D-01 6.68D-01 CP: 5.69D-01 E= -2465.51681362735 Delta-E= -0.000000284675 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51681362735 IErMin= 7 ErrMin= 5.48D-06 ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 3.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.712D-02 0.184D-01 0.266D-01 0.118D+00 0.294D+00 Coeff-Com: 0.550D+00 Coeff: 0.270D-03-0.712D-02 0.184D-01 0.266D-01 0.118D+00 0.294D+00 Coeff: 0.550D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.02D-05 DE=-2.85D-07 OVMax= 3.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.09D+00 6.41D-01 5.44D-01 6.77D-01 CP: 6.48D-01 7.38D-01 E= -2465.51681365409 Delta-E= -0.000000026731 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51681365409 IErMin= 8 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.322D-02 0.310D-02 0.603D-02 0.372D-01 0.116D+00 Coeff-Com: 0.313D+00 0.528D+00 Coeff: 0.152D-03-0.322D-02 0.310D-02 0.603D-02 0.372D-01 0.116D+00 Coeff: 0.313D+00 0.528D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.04D-05 DE=-2.67D-08 OVMax= 1.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.09D+00 6.41D-01 5.44D-01 6.85D-01 CP: 6.54D-01 7.99D-01 7.94D-01 E= -2465.51681365727 Delta-E= -0.000000003188 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51681365727 IErMin= 9 ErrMin= 7.56D-07 ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-04-0.513D-03-0.182D-02-0.171D-02-0.136D-02 0.109D-01 Coeff-Com: 0.772D-01 0.318D+00 0.599D+00 Coeff: 0.387D-04-0.513D-03-0.182D-02-0.171D-02-0.136D-02 0.109D-01 Coeff: 0.772D-01 0.318D+00 0.599D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=6.36D-06 DE=-3.19D-09 OVMax= 8.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 1.09D+00 6.41D-01 5.45D-01 6.85D-01 CP: 6.61D-01 8.26D-01 9.19D-01 7.77D-01 E= -2465.51681365789 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51681365789 IErMin=10 ErrMin= 2.57D-07 ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 6.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-05 0.259D-03-0.171D-02-0.217D-02-0.751D-02-0.138D-01 Coeff-Com: -0.740D-02 0.103D+00 0.368D+00 0.561D+00 Coeff: -0.273D-05 0.259D-03-0.171D-02-0.217D-02-0.751D-02-0.138D-01 Coeff: -0.740D-02 0.103D+00 0.368D+00 0.561D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=3.68D-06 DE=-6.18D-10 OVMax= 4.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.09D+00 6.41D-01 5.45D-01 6.85D-01 CP: 6.63D-01 8.41D-01 9.44D-01 8.68D-01 6.94D-01 E= -2465.51681365803 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51681365803 IErMin=11 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-05 0.207D-03-0.710D-03-0.974D-03-0.393D-02-0.894D-02 Coeff-Com: -0.134D-01 0.178D-01 0.132D+00 0.317D+00 0.561D+00 Coeff: -0.612D-05 0.207D-03-0.710D-03-0.974D-03-0.393D-02-0.894D-02 Coeff: -0.134D-01 0.178D-01 0.132D+00 0.317D+00 0.561D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.51D-06 DE=-1.43D-10 OVMax= 1.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 1.09D+00 6.41D-01 5.45D-01 6.85D-01 CP: 6.64D-01 8.43D-01 9.59D-01 8.88D-01 7.83D-01 CP: 7.73D-01 E= -2465.51681365808 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.51681365808 IErMin=12 ErrMin= 4.60D-08 ErrMax= 4.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-05 0.860D-04-0.154D-03-0.241D-03-0.120D-02-0.332D-02 Coeff-Com: -0.734D-02-0.661D-02 0.215D-01 0.108D+00 0.360D+00 0.529D+00 Coeff: -0.334D-05 0.860D-04-0.154D-03-0.241D-03-0.120D-02-0.332D-02 Coeff: -0.734D-02-0.661D-02 0.215D-01 0.108D+00 0.360D+00 0.529D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=6.49D-07 DE=-4.18D-11 OVMax= 6.50D-07 SCF Done: E(RB3LYP) = -2465.51681366 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0386 KE= 2.373859633579D+03 PE=-1.562482761917D+04 EE= 5.858001980569D+03 Leave Link 502 at Mon Dec 8 20:12:09 2025, MaxMem= 4026531840 cpu: 909.3 elap: 38.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:12:09 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= 19306 NPrTT= 120500 LenC2= 16165 LenP2D= 54052. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:12:09 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:12:09 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:12:20 2025, MaxMem= 4026531840 cpu: 249.9 elap: 10.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.28030375D+00-2.33220140D-01 1.02393643D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001717536 0.000149184 0.000636012 2 8 0.000037153 -0.000254530 -0.000359378 3 8 0.002637197 0.001156559 -0.003787102 4 8 -0.000024365 -0.000061841 0.001061481 5 6 -0.000754114 0.000715903 -0.001214720 6 1 0.000425595 0.000209714 0.000244580 7 1 -0.000055870 -0.000718948 0.000641669 8 6 -0.000987001 -0.000330835 0.000428947 9 1 -0.000431393 -0.000333011 -0.000518266 10 8 -0.000095017 0.000389474 -0.000036499 11 6 0.003765547 0.002038243 0.001706565 12 1 0.000206649 0.000096142 -0.000251332 13 7 -0.000647913 -0.001215331 -0.002397062 14 6 0.001265615 -0.000629133 -0.001141655 15 1 -0.000369642 0.000831503 0.000284538 16 7 -0.001494572 -0.001250164 0.000101877 17 6 0.000775837 0.001068081 -0.000068909 18 6 0.000098725 0.000529215 0.000350452 19 8 -0.000043429 -0.000047719 -0.000084043 20 7 -0.000014234 -0.000038818 -0.000110423 21 1 -0.000018999 0.000072457 0.000111837 22 6 0.000197824 -0.000980001 0.000020096 23 7 -0.000008305 0.000169893 0.000131395 24 1 0.000075922 0.000481646 -0.000138400 25 1 -0.000500078 -0.000022834 0.000004346 26 7 0.000239762 -0.000088069 -0.000000273 27 6 0.000146753 -0.000085739 0.000834831 28 6 -0.000135531 -0.002036865 -0.001806072 29 1 -0.001311172 -0.000904426 -0.000257563 30 6 -0.001850893 0.001736111 0.002437019 31 1 0.000481288 -0.000231337 0.000032863 32 1 -0.000206073 0.000000668 -0.000753507 33 8 0.000000575 0.000734960 -0.001954081 34 78 0.000775949 -0.000686141 -0.000055635 35 7 -0.000167700 -0.001015870 -0.000420518 36 7 0.000285912 0.000223971 -0.000301325 37 7 -0.001172180 -0.001008715 0.003372630 38 1 -0.000445563 0.000023031 0.000429963 39 1 0.000112164 0.001182849 -0.000687828 40 1 -0.000498172 -0.000316197 -0.000083174 41 1 0.000063016 -0.000005645 0.000186596 42 1 -0.000199671 0.000127825 0.000319206 43 1 0.000247547 -0.000158530 -0.000144711 44 1 0.000020149 0.000175893 0.001480491 45 1 -0.000119587 0.000221700 -0.000496253 46 1 -0.001557901 0.000385733 0.001857188 47 15 0.001267133 0.001269526 0.001760939 48 8 -0.000667341 -0.000093332 -0.000149603 49 8 -0.000059150 -0.000271493 -0.000588335 50 8 -0.000527159 -0.001606496 -0.000114940 51 6 0.000113651 0.000318423 -0.000121664 52 1 0.000195683 -0.000048094 -0.000106481 53 1 -0.000128078 0.000079400 -0.000088008 54 1 0.000125530 -0.000011801 -0.000074983 55 8 -0.001007670 0.000195422 0.000079931 56 6 0.000231070 -0.000566798 -0.000382068 57 1 0.000040016 0.000129566 0.000100527 58 1 -0.000102144 -0.000011924 0.000224829 59 1 0.000051118 0.000317548 -0.000145994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787102 RMS 0.000896471 Leave Link 716 at Mon Dec 8 20:12:20 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 0.023199920 RMS 0.003594833 Search for a local minimum. Step number 88 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35948D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 DE= -8.73D-05 DEPred=-4.77D-04 R= 1.83D-01 Trust test= 1.83D-01 RLast= 4.11D-01 DXMaxT set to 3.38D-01 ITU= 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 ITU= 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00125 0.00237 0.00334 0.00506 Eigenvalues --- 0.00619 0.00800 0.00919 0.01015 0.01278 Eigenvalues --- 0.01428 0.01573 0.01642 0.01681 0.01834 Eigenvalues --- 0.01931 0.01947 0.01977 0.02158 0.02203 Eigenvalues --- 0.02367 0.02426 0.02752 0.02839 0.02998 Eigenvalues --- 0.03088 0.03287 0.03422 0.03524 0.03678 Eigenvalues --- 0.03806 0.03994 0.04090 0.04285 0.04337 Eigenvalues --- 0.04982 0.05138 0.05270 0.05615 0.05766 Eigenvalues --- 0.05966 0.05986 0.06318 0.06616 0.06919 Eigenvalues --- 0.07174 0.07339 0.07755 0.08437 0.09147 Eigenvalues --- 0.09920 0.09944 0.10219 0.10313 0.10441 Eigenvalues --- 0.10892 0.11648 0.11966 0.12102 0.12597 Eigenvalues --- 0.13222 0.13502 0.13802 0.14543 0.14688 Eigenvalues --- 0.15135 0.15415 0.15674 0.15686 0.15817 Eigenvalues --- 0.15852 0.15895 0.15974 0.15980 0.16000 Eigenvalues --- 0.16019 0.16077 0.16090 0.16169 0.16361 Eigenvalues --- 0.16481 0.16751 0.16897 0.17279 0.17390 Eigenvalues --- 0.17572 0.18603 0.19197 0.19539 0.20518 Eigenvalues --- 0.21569 0.21743 0.22065 0.22401 0.23479 Eigenvalues --- 0.23822 0.24192 0.24283 0.24914 0.24957 Eigenvalues --- 0.24981 0.25149 0.25561 0.26094 0.26335 Eigenvalues --- 0.27932 0.28100 0.28615 0.29235 0.30676 Eigenvalues --- 0.32141 0.32275 0.33277 0.33585 0.33748 Eigenvalues --- 0.34023 0.34199 0.34239 0.34320 0.34350 Eigenvalues --- 0.34406 0.34465 0.34479 0.34603 0.34645 Eigenvalues --- 0.34801 0.35057 0.35180 0.35582 0.36346 Eigenvalues --- 0.36792 0.37474 0.38080 0.39756 0.40359 Eigenvalues --- 0.41493 0.42370 0.42499 0.43254 0.43321 Eigenvalues --- 0.43352 0.43478 0.43556 0.43866 0.43973 Eigenvalues --- 0.44170 0.44302 0.44766 0.45214 0.47429 Eigenvalues --- 0.47866 0.49539 0.50336 0.51841 0.53164 Eigenvalues --- 0.54370 0.56822 0.58438 0.61141 0.62728 Eigenvalues --- 0.64890 0.65745 0.66922 0.70322 0.77935 Eigenvalues --- 0.89223 1.02335 1.74537 2.41806 4.81402 Eigenvalues --- 37.08410 RFO step: Lambda=-5.12574266D-04 EMin= 1.12908632D-03 Quartic linear search produced a step of -0.42885. Iteration 1 RMS(Cart)= 0.03038843 RMS(Int)= 0.00014874 Iteration 2 RMS(Cart)= 0.00038159 RMS(Int)= 0.00004748 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004748 ITry= 1 IFail=0 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 3.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80908 0.00034 -0.00038 0.00166 0.00128 2.81037 R2 2.88123 -0.00372 0.00091 -0.00515 -0.00424 2.87699 R3 3.17867 -0.00020 -0.00124 0.00083 -0.00042 3.17825 R4 3.12912 0.00078 0.00090 0.00385 0.00476 3.13388 R5 2.70636 -0.00381 0.00096 -0.00187 -0.00090 2.70546 R6 2.06778 -0.00026 -0.00005 -0.00035 -0.00040 2.06738 R7 2.07258 0.00007 0.00020 -0.00067 -0.00047 2.07211 R8 2.88521 0.00051 -0.00064 0.00132 0.00068 2.88589 R9 2.07749 -0.00013 0.00007 -0.00091 -0.00084 2.07665 R10 2.79063 -0.00126 -0.00107 -0.00141 -0.00248 2.78814 R11 2.91194 0.00068 -0.00031 -0.00058 -0.00089 2.91105 R12 2.65931 0.00048 0.00095 -0.00408 -0.00312 2.65619 R13 2.06244 0.00006 0.00012 -0.00036 -0.00024 2.06220 R14 2.86017 0.00484 -0.00136 0.00373 0.00237 2.86254 R15 2.89217 -0.00219 -0.00044 -0.00278 -0.00321 2.88896 R16 2.56203 0.00751 0.00006 0.00097 0.00103 2.56306 R17 2.60463 -0.00045 -0.00063 0.00096 0.00038 2.60501 R18 2.04832 -0.00078 0.00079 -0.00380 -0.00302 2.04530 R19 2.49592 0.01144 0.00066 0.00080 0.00141 2.49733 R20 2.61828 -0.00309 0.00070 0.00117 0.00183 2.62011 R21 3.89574 0.00181 0.00329 -0.00077 0.00253 3.89827 R22 2.68863 0.00066 0.00069 -0.00105 -0.00037 2.68827 R23 2.64433 -0.00575 0.00054 -0.00201 -0.00146 2.64287 R24 2.33593 0.00000 -0.00007 0.00099 0.00092 2.33685 R25 2.67670 -0.00078 -0.00013 -0.00034 -0.00047 2.67623 R26 1.91679 0.00009 0.00004 0.00005 0.00009 1.91688 R27 2.60862 -0.00122 0.00018 -0.00123 -0.00104 2.60759 R28 2.57901 0.00076 -0.00141 0.00232 0.00091 2.57992 R29 2.48500 -0.00034 0.00018 -0.00007 0.00011 2.48511 R30 1.91022 0.00043 -0.00031 0.00097 0.00067 1.91089 R31 1.90801 0.00047 -0.00045 0.00118 0.00073 1.90874 R32 2.55377 0.00043 -0.00015 -0.00031 -0.00047 2.55330 R33 2.05543 0.00094 0.00141 -0.00321 -0.00179 2.05363 R34 2.89986 0.00156 -0.00191 0.00712 0.00521 2.90507 R35 2.63585 -0.00022 -0.00108 0.00046 -0.00063 2.63523 R36 2.06582 -0.00028 -0.00055 0.00065 0.00010 2.06592 R37 2.07046 0.00036 0.00025 0.00038 0.00063 2.07109 R38 3.20905 0.00069 -0.00030 0.00367 0.00336 3.21241 R39 3.92867 -0.00146 -0.00116 0.00258 0.00142 3.93009 R40 4.00099 -0.00045 -0.00134 -0.00140 -0.00275 3.99824 R41 3.94544 -0.00044 0.00078 -0.00567 -0.00490 3.94054 R42 1.99920 0.00018 0.00204 -0.00464 -0.00260 1.99660 R43 1.93252 -0.00055 -0.00008 -0.00078 -0.00086 1.93167 R44 1.95941 -0.00238 0.00174 -0.01035 -0.00861 1.95080 R45 1.92684 0.00009 0.00010 -0.00014 -0.00004 1.92681 R46 1.95563 0.00034 -0.00008 0.00083 0.00075 1.95638 R47 1.92956 0.00009 0.00006 0.00010 0.00016 1.92972 R48 1.92668 0.00018 -0.00017 0.00048 0.00031 1.92699 R49 2.00742 0.00066 0.00186 -0.00278 -0.00091 2.00650 R50 1.93033 -0.00029 -0.00013 -0.00013 -0.00026 1.93007 R51 2.82520 -0.00045 0.00013 -0.00042 -0.00029 2.82491 R52 2.88454 -0.00008 -0.00039 0.00071 0.00032 2.88486 R53 3.08822 -0.00136 -0.00190 0.00095 -0.00095 3.08727 R54 2.69463 0.00028 0.00050 -0.00039 0.00010 2.69474 R55 2.07214 0.00004 -0.00015 0.00025 0.00010 2.07223 R56 2.07317 -0.00010 -0.00002 -0.00023 -0.00025 2.07291 R57 2.06534 0.00012 0.00004 0.00009 0.00013 2.06546 R58 2.70409 0.00009 0.00031 -0.00146 -0.00115 2.70293 R59 2.06759 -0.00009 0.00005 -0.00011 -0.00006 2.06753 R60 2.06791 0.00006 0.00012 0.00014 0.00026 2.06817 R61 2.07353 0.00033 0.00037 0.00010 0.00046 2.07399 A1 2.17662 -0.00194 -0.00024 0.00155 0.00132 2.17794 A2 1.91965 -0.00031 0.00139 -0.00202 -0.00062 1.91903 A3 1.95249 0.00005 0.00080 -0.00695 -0.00615 1.94634 A4 1.81026 0.00044 0.00245 0.00014 0.00259 1.81285 A5 1.80896 0.00211 -0.00216 0.00487 0.00271 1.81167 A6 1.74331 0.00013 -0.00292 0.00344 0.00052 1.74383 A7 2.14657 -0.01769 -0.00246 0.00159 -0.00087 2.14570 A8 1.91477 -0.00602 0.00020 0.00243 0.00264 1.91741 A9 1.91288 -0.00584 -0.00091 -0.00601 -0.00692 1.90597 A10 1.94857 0.01843 -0.00048 -0.00045 -0.00093 1.94765 A11 1.89778 0.00150 -0.00020 0.00213 0.00192 1.89970 A12 1.92636 -0.00520 0.00346 -0.00393 -0.00047 1.92590 A13 1.86220 -0.00313 -0.00216 0.00589 0.00372 1.86592 A14 1.86253 -0.00654 0.00051 0.00108 0.00158 1.86411 A15 1.94483 0.00137 0.00031 -0.00090 -0.00058 1.94425 A16 2.07315 0.00799 -0.00278 0.00249 -0.00029 2.07286 A17 1.88558 0.00071 0.00051 -0.00395 -0.00344 1.88214 A18 1.90060 -0.00053 0.00250 -0.00022 0.00228 1.90288 A19 1.79041 -0.00312 -0.00079 0.00079 -0.00001 1.79040 A20 1.92407 0.00347 -0.00043 -0.00016 -0.00061 1.92347 A21 1.92779 -0.00362 0.00045 -0.00337 -0.00292 1.92487 A22 1.89485 0.01395 -0.00105 0.00437 0.00334 1.89819 A23 1.84813 -0.00262 0.00118 0.00200 0.00317 1.85130 A24 1.86055 -0.00561 -0.00012 -0.00065 -0.00078 1.85977 A25 2.03663 0.00324 -0.00221 0.00439 0.00218 2.03881 A26 1.89237 -0.00402 0.00178 -0.00663 -0.00485 1.88753 A27 2.10549 0.02320 0.00218 0.00631 0.00854 2.11403 A28 2.28800 -0.02198 0.00033 -0.00402 -0.00366 2.28434 A29 1.86580 -0.00143 0.00061 -0.00113 -0.00052 1.86528 A30 2.14827 0.00211 -0.00267 0.00772 0.00517 2.15344 A31 1.96227 -0.00506 -0.00023 -0.00009 -0.00036 1.96191 A32 2.17260 0.00294 0.00280 -0.00770 -0.00477 2.16783 A33 1.84778 0.00029 -0.00019 -0.00005 -0.00014 1.84764 A34 2.00513 0.01723 -0.00192 0.00635 0.00476 2.00989 A35 2.43005 -0.01753 0.00193 -0.00669 -0.00451 2.42554 A36 2.28912 -0.00242 0.00134 0.00001 0.00142 2.29054 A37 1.89685 0.00198 0.00001 -0.00038 -0.00043 1.89642 A38 2.09017 0.00048 -0.00062 -0.00058 -0.00116 2.08900 A39 2.25861 -0.00034 0.00044 0.00000 0.00046 2.25906 A40 1.92428 0.00065 0.00066 0.00044 0.00108 1.92536 A41 2.09977 -0.00031 -0.00117 -0.00036 -0.00153 2.09824 A42 1.99328 0.00051 -0.00058 0.00057 -0.00001 1.99327 A43 2.18983 -0.00098 0.00002 -0.00012 -0.00010 2.18973 A44 2.10000 0.00046 0.00054 -0.00039 0.00015 2.10015 A45 2.04279 0.00036 0.00050 -0.00008 0.00041 2.04319 A46 2.15397 -0.00067 -0.00007 -0.00079 -0.00084 2.15312 A47 2.08610 0.00031 -0.00040 0.00078 0.00037 2.08647 A48 1.99896 0.00020 0.00436 -0.00637 -0.00180 1.99716 A49 2.09364 0.00002 0.00470 -0.00734 -0.00243 2.09121 A50 2.02041 -0.00012 0.00498 -0.00847 -0.00323 2.01718 A51 1.98122 0.00115 0.00011 0.00050 0.00060 1.98182 A52 1.85086 0.00420 -0.00010 0.00147 0.00137 1.85223 A53 2.21500 -0.00364 -0.00038 -0.00148 -0.00184 2.21316 A54 2.21705 -0.00059 0.00054 -0.00001 0.00051 2.21756 A55 1.90140 0.00166 -0.00097 -0.00190 -0.00288 1.89853 A56 1.75400 -0.00051 0.00289 -0.00121 0.00166 1.75566 A57 2.02566 -0.00188 -0.00011 0.00191 0.00179 2.02745 A58 1.87912 0.00227 -0.00086 -0.00411 -0.00497 1.87415 A59 1.87182 0.00036 -0.00017 0.00220 0.00203 1.87385 A60 2.02455 -0.00147 -0.00081 0.00225 0.00144 2.02598 A61 1.73389 0.00044 -0.00201 -0.00342 -0.00544 1.72845 A62 1.97929 -0.00154 0.00262 0.00022 0.00284 1.98213 A63 1.92606 0.00104 -0.00152 -0.00162 -0.00314 1.92293 A64 1.98458 0.00367 -0.00064 0.00060 -0.00004 1.98454 A65 1.93632 -0.00401 0.00070 0.00204 0.00273 1.93905 A66 1.89965 0.00027 0.00063 0.00177 0.00240 1.90204 A67 2.00193 -0.00075 -0.00069 -0.00995 -0.01064 1.99129 A68 1.62149 0.00267 0.00001 0.00486 0.00484 1.62634 A69 1.52200 -0.00227 0.00376 -0.00225 0.00154 1.52354 A70 1.46561 0.00196 -0.00106 -0.00564 -0.00677 1.45884 A71 1.69332 -0.00209 -0.00358 0.00074 -0.00275 1.69057 A72 2.10583 0.00035 0.00280 0.00960 0.01236 2.11819 A73 1.91163 0.00007 -0.00179 0.00293 0.00112 1.91275 A74 1.86401 -0.00052 -0.00230 -0.00059 -0.00288 1.86113 A75 1.79790 -0.00025 -0.00107 0.00004 -0.00108 1.79681 A76 1.89728 0.00030 0.00157 -0.00525 -0.00370 1.89357 A77 1.87669 0.00006 0.00076 -0.00888 -0.00808 1.86861 A78 2.00105 -0.00015 -0.00108 -0.00332 -0.00440 1.99664 A79 1.84709 0.00016 0.00173 0.00375 0.00549 1.85258 A80 1.94944 -0.00029 -0.00070 -0.00020 -0.00091 1.94853 A81 1.88574 0.00010 0.00004 -0.00360 -0.00356 1.88218 A82 1.88067 0.00010 -0.00014 0.00091 0.00075 1.88142 A83 1.89665 0.00010 0.00025 0.00266 0.00292 1.89958 A84 2.02488 -0.00040 0.00204 -0.00657 -0.00453 2.02035 A85 1.73615 -0.00176 -0.00052 -0.00774 -0.00828 1.72787 A86 2.01833 0.00099 -0.00118 0.00600 0.00481 2.02314 A87 1.89765 0.00077 0.00171 -0.00322 -0.00156 1.89609 A88 1.87421 0.00014 -0.00053 0.00166 0.00112 1.87533 A89 1.90340 0.00020 -0.00152 0.00996 0.00846 1.91186 A90 1.90915 -0.00051 -0.00086 0.00220 0.00133 1.91048 A91 1.84511 -0.00061 -0.00138 -0.00032 -0.00170 1.84341 A92 1.70218 0.00049 0.00058 0.00081 0.00138 1.70356 A93 2.12012 -0.00038 0.00117 -0.00373 -0.00255 2.11756 A94 1.96243 0.00041 0.00031 0.00097 0.00128 1.96370 A95 1.87546 0.00071 -0.00006 0.00099 0.00093 1.87639 A96 2.10144 0.00001 -0.00000 0.00096 0.00096 2.10240 A97 1.89712 0.00021 -0.00082 0.00179 0.00097 1.89810 A98 1.90169 -0.00016 0.00052 -0.00159 -0.00106 1.90063 A99 1.93869 0.00007 0.00039 -0.00038 0.00000 1.93869 A100 1.89906 0.00000 0.00018 -0.00027 -0.00009 1.89897 A101 1.91819 -0.00020 0.00061 -0.00170 -0.00109 1.91710 A102 1.90858 0.00008 -0.00088 0.00213 0.00125 1.90984 A103 2.04713 -0.00023 -0.00175 0.00039 -0.00136 2.04577 A104 1.93198 -0.00003 -0.00026 0.00105 0.00080 1.93278 A105 1.87053 -0.00030 0.00048 -0.00177 -0.00129 1.86924 A106 1.93514 0.00017 -0.00021 0.00124 0.00102 1.93617 A107 1.91344 0.00023 0.00012 0.00017 0.00028 1.91372 A108 1.90760 -0.00011 -0.00036 -0.00009 -0.00045 1.90715 A109 1.90465 0.00005 0.00027 -0.00065 -0.00039 1.90426 A110 3.21532 -0.00436 0.00018 -0.00151 -0.00121 3.21411 A111 3.15893 -0.00013 -0.00464 -0.00490 -0.00953 3.14941 A112 2.86788 0.00204 0.00433 0.00012 0.00452 2.87239 A113 3.07293 -0.00154 0.00157 0.00764 0.00921 3.08215 D1 0.11019 -0.00196 -0.02226 0.00320 -0.01906 0.09113 D2 2.47410 -0.00434 -0.01967 0.00386 -0.01582 2.45828 D3 -1.94506 -0.00195 -0.02224 0.01012 -0.01212 -1.95718 D4 -0.62534 0.00011 -0.01427 0.03219 0.01792 -0.60743 D5 -3.01280 0.00088 -0.01275 0.03144 0.01868 -2.99412 D6 1.40531 -0.00016 -0.01392 0.02899 0.01507 1.42038 D7 0.46795 -0.00313 0.02252 -0.02718 -0.00467 0.46329 D8 -1.61460 0.00227 0.02320 -0.02760 -0.00440 -1.61900 D9 2.60917 -0.00144 0.02674 -0.03078 -0.00404 2.60513 D10 -3.11868 0.00093 -0.00070 0.00508 0.00438 -3.11430 D11 -1.06408 -0.00140 0.00039 0.00048 0.00087 -1.06321 D12 1.01040 0.00149 -0.00250 0.00266 0.00015 1.01056 D13 -0.98410 0.00230 0.00168 0.00512 0.00679 -0.97731 D14 1.07050 -0.00004 0.00276 0.00051 0.00328 1.07378 D15 -3.13821 0.00285 -0.00013 0.00269 0.00256 -3.13565 D16 1.07494 -0.00052 0.00203 0.00896 0.01100 1.08594 D17 3.12955 -0.00286 0.00312 0.00436 0.00749 3.13703 D18 -1.07916 0.00003 0.00023 0.00654 0.00677 -1.07239 D19 2.50218 0.01108 -0.00724 -0.00194 -0.00918 2.49301 D20 -1.74036 0.00434 -0.00614 -0.00354 -0.00967 -1.75003 D21 0.26570 0.00257 -0.00349 -0.00499 -0.00848 0.25723 D22 -0.83974 -0.00359 0.00364 -0.00467 -0.00103 -0.84077 D23 -2.81104 -0.00646 0.00363 0.00110 0.00474 -2.80630 D24 1.27416 -0.00313 0.00258 -0.00194 0.00064 1.27480 D25 -2.97493 -0.00019 0.00288 -0.00783 -0.00495 -2.97988 D26 1.33696 -0.00306 0.00287 -0.00205 0.00082 1.33778 D27 -0.86103 0.00026 0.00182 -0.00509 -0.00328 -0.86431 D28 1.31313 0.00071 0.00168 -0.00365 -0.00197 1.31116 D29 -0.65816 -0.00216 0.00167 0.00213 0.00380 -0.65436 D30 -2.85615 0.00116 0.00062 -0.00092 -0.00030 -2.85644 D31 2.46413 -0.00138 0.00117 0.01267 0.01384 2.47797 D32 -1.78489 -0.00202 0.00066 0.01255 0.01321 -1.77168 D33 0.24405 -0.00130 0.00282 0.00800 0.01083 0.25488 D34 0.45440 0.00413 0.02895 -0.02339 0.00555 0.45995 D35 -2.95303 0.00361 0.04775 -0.01697 0.03079 -2.92224 D36 2.53136 0.00413 0.02887 -0.02542 0.00344 2.53479 D37 -0.87607 0.00361 0.04767 -0.01900 0.02867 -0.84739 D38 -1.54581 0.00205 0.02719 -0.02456 0.00263 -1.54318 D39 1.32996 0.00154 0.04599 -0.01814 0.02786 1.35782 D40 -0.64923 -0.00028 -0.00067 -0.00544 -0.00612 -0.65535 D41 -2.76132 -0.00418 0.00012 -0.00419 -0.00407 -2.76539 D42 1.38545 -0.00420 -0.00143 -0.00544 -0.00687 1.37858 D43 -2.80214 0.00433 -0.00070 -0.00558 -0.00628 -2.80842 D44 1.36896 0.00044 0.00009 -0.00432 -0.00423 1.36472 D45 -0.76746 0.00041 -0.00147 -0.00557 -0.00704 -0.77449 D46 1.38139 0.01260 -0.00042 -0.00255 -0.00298 1.37841 D47 -0.73070 0.00871 0.00037 -0.00130 -0.00093 -0.73163 D48 -2.86712 0.00869 -0.00118 -0.00255 -0.00373 -2.87085 D49 -0.21845 -0.00281 0.00217 0.00639 0.00852 -0.20993 D50 2.91391 -0.00370 0.01601 -0.00133 0.01478 2.92869 D51 3.13157 0.00155 -0.01249 0.00207 -0.01053 3.12104 D52 -0.01925 0.00067 0.00136 -0.00565 -0.00427 -0.02352 D53 -2.91423 -0.00377 -0.01698 -0.00342 -0.02034 -2.93457 D54 0.25138 -0.00247 -0.02005 -0.00236 -0.02239 0.22900 D55 -0.01113 -0.00078 0.00005 0.00331 0.00336 -0.00777 D56 -3.12871 0.00051 -0.00302 0.00437 0.00132 -3.12739 D57 0.04129 -0.00021 -0.00218 0.00546 0.00325 0.04454 D58 -3.08210 0.00014 -0.02327 0.02177 -0.00158 -3.08368 D59 -3.10969 -0.00112 0.01198 -0.00229 0.00963 -3.10005 D60 0.05011 -0.00076 -0.00911 0.01402 0.00480 0.05491 D61 2.96361 -0.00001 0.00923 -0.01199 -0.00273 2.96089 D62 -0.04710 -0.00044 0.00214 -0.00314 -0.00098 -0.04808 D63 -0.20327 0.00022 0.03867 -0.03438 0.00413 -0.19915 D64 3.06919 -0.00021 0.03158 -0.02553 0.00587 3.07506 D65 0.92271 0.00134 -0.00862 0.00102 -0.00758 0.91513 D66 -2.28932 -0.00013 -0.00590 0.00968 0.00380 -2.28552 D67 -2.19206 0.00131 -0.03980 0.02484 -0.01480 -2.20686 D68 0.87909 -0.00016 -0.03708 0.03350 -0.00342 0.87567 D69 -2.02398 0.00039 -0.00866 0.01949 0.01088 -2.01310 D70 -0.06767 0.00087 -0.00538 0.00965 0.00434 -0.06333 D71 1.91830 0.00164 -0.00737 0.01890 0.01158 1.92987 D72 1.03788 0.00087 -0.04390 0.04981 0.00576 1.04364 D73 2.99419 0.00136 -0.04062 0.03998 -0.00078 2.99342 D74 -1.30303 0.00212 -0.04261 0.04923 0.00646 -1.29657 D75 -0.03900 -0.00037 -0.00521 0.00769 0.00247 -0.03653 D76 3.13832 -0.00029 -0.00281 0.00486 0.00205 3.14037 D77 2.95970 0.00015 0.00258 -0.00195 0.00065 2.96034 D78 -0.14616 0.00023 0.00498 -0.00478 0.00022 -0.14594 D79 0.03602 0.00085 -0.00135 -0.00014 -0.00150 0.03451 D80 -3.12963 -0.00050 0.00172 -0.00123 0.00050 -3.12913 D81 -2.99215 0.00076 -0.00764 0.00748 -0.00021 -2.99236 D82 0.12539 -0.00059 -0.00457 0.00639 0.00179 0.12718 D83 -3.06664 -0.00006 -0.00486 0.00789 0.00302 -3.06362 D84 0.08773 -0.00012 -0.00298 0.00279 -0.00020 0.08753 D85 0.10693 0.00001 -0.00276 0.00536 0.00260 0.10954 D86 -3.02189 -0.00005 -0.00087 0.00025 -0.00062 -3.02250 D87 -3.09751 -0.00002 -0.00140 0.00232 0.00092 -3.09658 D88 0.01622 -0.00008 -0.00019 -0.00156 -0.00175 0.01447 D89 0.05758 -0.00008 0.00061 -0.00309 -0.00248 0.05510 D90 -3.11187 -0.00014 0.00181 -0.00697 -0.00516 -3.11703 D91 -2.97209 -0.00025 -0.00418 0.00184 -0.00228 -2.97436 D92 -0.44950 -0.00013 0.02170 -0.03695 -0.01531 -0.46481 D93 0.19624 -0.00018 -0.00535 0.00559 0.00031 0.19655 D94 2.71882 -0.00006 0.02054 -0.03320 -0.01272 2.70610 D95 -0.05686 -0.00013 0.00134 0.00208 0.00342 -0.05343 D96 3.05622 -0.00019 0.00259 -0.00191 0.00068 3.05690 D97 3.09921 -0.00108 0.00470 -0.00590 -0.00116 3.09805 D98 -0.01347 0.00043 0.00100 -0.00463 -0.00362 -0.01709 D99 0.78526 0.00311 -0.00072 0.00101 0.00027 0.78553 D100 2.89350 0.00322 0.00086 -0.00055 0.00031 2.89381 D101 -1.24162 0.00319 0.00176 0.00382 0.00557 -1.23604 D102 -1.20304 0.00072 -0.00060 0.00504 0.00444 -1.19861 D103 0.90519 0.00083 0.00099 0.00349 0.00448 0.90967 D104 3.05326 0.00081 0.00189 0.00785 0.00974 3.06300 D105 2.98399 -0.00048 0.00079 0.00382 0.00460 2.98860 D106 -1.19096 -0.00038 0.00238 0.00227 0.00464 -1.18631 D107 0.95711 -0.00040 0.00327 0.00663 0.00991 0.96702 D108 -1.98059 -0.00114 0.01192 -0.00705 0.00487 -1.97572 D109 0.14905 0.00003 0.01045 -0.00654 0.00390 0.15295 D110 2.24914 0.00227 0.00870 -0.00874 -0.00004 2.24909 D111 1.80388 -0.00067 -0.01049 -0.00233 -0.01282 1.79106 D112 -0.50654 0.00062 -0.01036 0.00110 -0.00927 -0.51581 D113 -2.43653 -0.00016 -0.01016 -0.00016 -0.01032 -2.44685 D114 0.32268 -0.00098 -0.01040 0.03144 0.02101 0.34370 D115 2.40319 -0.00102 -0.01138 0.04116 0.02975 2.43294 D116 -1.85265 -0.00120 -0.01263 0.03188 0.01926 -1.83339 D117 -3.09692 0.00127 -0.00606 0.03203 0.02599 -3.07094 D118 -1.01642 0.00123 -0.00704 0.04175 0.03472 -0.98169 D119 1.01093 0.00105 -0.00829 0.03247 0.02423 1.03517 D120 -2.56948 0.00075 -0.00854 0.03794 0.02941 -2.54007 D121 -0.51472 0.00044 -0.00731 0.03660 0.02929 -0.48543 D122 1.54794 0.00066 -0.00510 0.04299 0.03787 1.58580 D123 -0.51750 0.00013 -0.00841 0.05048 0.04211 -0.47540 D124 1.53726 -0.00018 -0.00719 0.04914 0.04199 1.57925 D125 -2.68327 0.00004 -0.00498 0.05553 0.05056 -2.63271 D126 1.51510 -0.00007 -0.01112 0.04063 0.02948 1.54458 D127 -2.71333 -0.00037 -0.00989 0.03929 0.02937 -2.68397 D128 -0.65067 -0.00015 -0.00769 0.04569 0.03794 -0.61273 D129 -2.93083 0.00074 0.00316 0.01078 0.01397 -2.91686 D130 -0.85437 0.00088 0.00376 0.00694 0.01073 -0.84365 D131 1.20675 0.00095 0.00473 0.01228 0.01708 1.22382 D132 0.48448 -0.00130 -0.00118 0.01066 0.00945 0.49393 D133 2.56094 -0.00116 -0.00057 0.00681 0.00621 2.56715 D134 -1.66113 -0.00109 0.00040 0.01216 0.01256 -1.64857 D135 -3.06091 -0.00157 0.00106 0.01827 0.01936 -3.04155 D136 -1.03042 -0.00192 0.00365 0.00676 0.01048 -1.01995 D137 1.00411 -0.00235 0.00103 0.01635 0.01743 1.02153 D138 0.14934 -0.00003 -0.00051 0.01063 0.01015 0.15949 D139 2.17983 -0.00038 0.00208 -0.00088 0.00127 2.18109 D140 -2.06883 -0.00081 -0.00054 0.00871 0.00822 -2.06061 D141 -1.93044 0.00023 0.01382 -0.00154 0.01227 -1.91816 D142 0.07030 0.00004 0.01324 0.00168 0.01493 0.08522 D143 2.44778 0.00053 0.01510 -0.00175 0.01335 2.46113 D144 2.16990 -0.00017 0.01452 -0.04709 -0.03257 2.13733 D145 -2.04623 -0.00014 0.01456 -0.04728 -0.03272 -2.07896 D146 0.05736 -0.00010 0.01405 -0.04591 -0.03186 0.02550 D147 0.84233 0.00001 0.01021 -0.02259 -0.01238 0.82995 D148 2.92826 0.00008 0.01049 -0.02287 -0.01237 2.91589 D149 -1.27784 0.00005 0.01099 -0.02403 -0.01305 -1.29089 Item Value Threshold Converged? Maximum Force 0.023200 0.000450 NO RMS Force 0.003595 0.000300 NO Maximum Displacement 0.118442 0.001800 NO RMS Displacement 0.030458 0.001200 NO Predicted change in Energy=-4.193390D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:12:20 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.068091 14.373877 -1.460215 2 8 0 20.967041 14.140266 -2.621691 3 8 0 20.189849 13.674880 -0.113220 4 8 0 20.052793 16.008822 -1.066051 5 6 0 20.727177 17.003529 -1.844150 6 1 0 20.814451 16.667681 -2.881671 7 1 0 21.733098 17.159494 -1.436553 8 6 0 20.008487 18.349488 -1.780421 9 1 0 20.571871 19.041191 -2.422106 10 8 0 18.636635 18.253028 -2.314826 11 6 0 17.766016 19.064233 -1.566714 12 1 0 17.033638 19.538352 -2.222229 13 7 0 16.985029 18.187471 -0.609669 14 6 0 17.488114 17.006694 -0.171196 15 1 0 18.359499 16.532996 -0.604478 16 7 0 16.797757 16.509377 0.840005 17 6 0 15.743231 17.385627 1.046268 18 6 0 14.578101 17.276843 1.855181 19 8 0 14.197643 16.336223 2.562069 20 7 0 13.786468 18.445135 1.736727 21 1 0 12.974857 18.461021 2.344985 22 6 0 14.036614 19.498304 0.880971 23 7 0 13.188985 20.566545 0.946189 24 1 0 13.312383 21.244124 0.205794 25 1 0 12.239006 20.435275 1.263261 26 7 0 15.054491 19.527995 0.048841 27 6 0 15.871425 18.457211 0.156768 28 6 0 19.787417 19.007456 -0.405204 29 1 0 19.378950 18.265660 0.275890 30 6 0 18.657018 19.993347 -0.742090 31 1 0 18.159215 20.408713 0.138152 32 1 0 19.024215 20.816525 -1.365553 33 8 0 20.916637 19.554240 0.203506 34 78 0 17.552719 14.766182 1.644213 35 7 0 19.452273 15.572064 1.903951 36 7 0 15.597064 13.971515 1.501240 37 7 0 18.539189 12.950968 1.927250 38 1 0 17.972409 12.113463 1.796186 39 1 0 19.238149 13.015790 1.130594 40 1 0 19.038470 12.847471 2.812212 41 1 0 15.457669 13.100976 2.013452 42 1 0 14.966302 14.683979 1.909063 43 1 0 15.326672 13.808943 0.530040 44 1 0 19.608201 16.616839 1.925055 45 1 0 19.835152 15.265155 2.800664 46 1 0 20.048757 15.166817 1.165260 47 15 0 21.397584 18.751109 1.622465 48 8 0 22.576531 17.880803 1.326979 49 8 0 20.117402 18.176227 2.223424 50 8 0 21.798998 20.073402 2.493914 51 6 0 23.163955 20.350612 2.799705 52 1 0 23.417566 21.344128 2.410995 53 1 0 23.290227 20.354465 3.889345 54 1 0 23.825618 19.600098 2.359736 55 8 0 18.475352 14.164529 -1.872008 56 6 0 18.083779 14.556099 -3.190791 57 1 0 18.782805 14.163328 -3.935185 58 1 0 17.086696 14.140742 -3.367082 59 1 0 18.038154 15.649188 -3.277991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022423 0.0901716 0.0693750 Leave Link 202 at Mon Dec 8 20:12:20 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4927.7641882379 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:12:20 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= 19306 NPrTT= 120500 LenC2= 16172 LenP2D= 54054. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.53D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 567 567 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:12:20 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:12:20 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.009848 -0.004821 0.063935 Rot= 1.000000 0.000095 -0.000781 -0.000149 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30666572123 Leave Link 401 at Mon Dec 8 20:12:22 2025, MaxMem= 4026531840 cpu: 38.7 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51388136131 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51388136131 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.293 Goal= None Shift= 0.000 GapD= 1.293 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.56D-04 MaxDP=6.50D-03 OVMax= 7.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2465.51689169114 Delta-E= -0.003010329829 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51689169114 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-05 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.831D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.830D-02 0.992D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=3.06D-03 DE=-3.01D-03 OVMax= 2.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.39D-05 CP: 1.00D+00 1.02D+00 E= -2465.51678251574 Delta-E= 0.000109175397 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51689169114 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 8.93D-05 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.338D-01 0.650D+00 0.383D+00 Coeff-En: 0.000D+00 0.675D+00 0.325D+00 Coeff: -0.121D-01 0.666D+00 0.346D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.04D-03 DE= 1.09D-04 OVMax= 2.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.49D-06 CP: 1.00D+00 1.05D+00 4.80D-01 E= -2465.51698385778 Delta-E= -0.000201342044 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51698385778 IErMin= 4 ErrMin= 3.81D-05 ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 8.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.202D+00 0.103D+00 0.709D+00 Coeff: -0.140D-01 0.202D+00 0.103D+00 0.709D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=2.57D-04 DE=-2.01D-04 OVMax= 4.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 1.00D+00 1.06D+00 4.61D-01 8.41D-01 E= -2465.51698457156 Delta-E= -0.000000713779 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51698457156 IErMin= 4 ErrMin= 3.81D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02 0.507D-01 0.193D-01 0.455D+00 0.480D+00 Coeff: -0.478D-02 0.507D-01 0.193D-01 0.455D+00 0.480D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.57D-04 DE=-7.14D-07 OVMax= 2.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.06D+00 4.67D-01 9.30D-01 6.01D-01 E= -2465.51698546559 Delta-E= -0.000000894025 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51698546559 IErMin= 6 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-03-0.997D-03-0.379D-02 0.137D+00 0.235D+00 0.633D+00 Coeff: -0.601D-03-0.997D-03-0.379D-02 0.137D+00 0.235D+00 0.633D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=3.74D-05 DE=-8.94D-07 OVMax= 8.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.06D+00 4.68D-01 9.45D-01 6.55D-01 CP: 6.75D-01 E= -2465.51698550325 Delta-E= -0.000000037666 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51698550325 IErMin= 7 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.664D-02-0.479D-02 0.391D-01 0.101D+00 0.418D+00 Coeff-Com: 0.453D+00 Coeff: 0.137D-03-0.664D-02-0.479D-02 0.391D-01 0.101D+00 0.418D+00 Coeff: 0.453D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=1.50D-05 DE=-3.77D-08 OVMax= 3.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.06D+00 4.69D-01 9.49D-01 6.57D-01 CP: 7.63D-01 5.73D-01 E= -2465.51698551860 Delta-E= -0.000000015344 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51698551860 IErMin= 8 ErrMin= 7.38D-07 ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.381D-02-0.241D-02 0.967D-02 0.358D-01 0.182D+00 Coeff-Com: 0.255D+00 0.523D+00 Coeff: 0.137D-03-0.381D-02-0.241D-02 0.967D-02 0.358D-01 0.182D+00 Coeff: 0.255D+00 0.523D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=4.57D-06 DE=-1.53D-08 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.06D+00 4.69D-01 9.49D-01 6.61D-01 CP: 7.68D-01 6.36D-01 7.23D-01 E= -2465.51698551941 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51698551941 IErMin= 9 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-04-0.130D-02-0.702D-03-0.611D-03 0.543D-02 0.441D-01 Coeff-Com: 0.830D-01 0.327D+00 0.543D+00 Coeff: 0.636D-04-0.130D-02-0.702D-03-0.611D-03 0.543D-02 0.441D-01 Coeff: 0.830D-01 0.327D+00 0.543D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.63D-06 DE=-8.13D-10 OVMax= 4.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.06D+00 4.69D-01 9.50D-01 6.62D-01 CP: 7.76D-01 6.36D-01 8.22D-01 7.38D-01 E= -2465.51698551936 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.51698551941 IErMin=10 ErrMin= 9.80D-08 ErrMax= 9.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.644D-04 0.311D-04-0.192D-02-0.309D-02-0.690D-02 Coeff-Com: 0.157D-02 0.871D-01 0.286D+00 0.638D+00 Coeff: 0.126D-04-0.644D-04 0.311D-04-0.192D-02-0.309D-02-0.690D-02 Coeff: 0.157D-02 0.871D-01 0.286D+00 0.638D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.25D-06 DE= 4.55D-11 OVMax= 1.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.25D-09 CP: 1.00D+00 1.06D+00 4.69D-01 9.50D-01 6.63D-01 CP: 7.77D-01 6.46D-01 8.45D-01 8.23D-01 8.27D-01 E= -2465.51698551946 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 6.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51698551946 IErMin=11 ErrMin= 6.36D-08 ErrMax= 6.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.160D-03 0.126D-03-0.113D-02-0.280D-02-0.110D-01 Coeff-Com: -0.116D-01 0.456D-02 0.967D-01 0.397D+00 0.528D+00 Coeff: -0.150D-05 0.160D-03 0.126D-03-0.113D-02-0.280D-02-0.110D-01 Coeff: -0.116D-01 0.456D-02 0.967D-01 0.397D+00 0.528D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=3.92D-07 DE=-1.02D-10 OVMax= 5.30D-07 SCF Done: E(RB3LYP) = -2465.51698552 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0386 KE= 2.373857723456D+03 PE=-1.562553878486D+04 EE= 5.858399887644D+03 Leave Link 502 at Mon Dec 8 20:12:57 2025, MaxMem= 4026531840 cpu: 832.2 elap: 34.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:12:57 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= 19306 NPrTT= 120500 LenC2= 16172 LenP2D= 54054. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:12:57 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:12:57 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:13:08 2025, MaxMem= 4026531840 cpu: 250.5 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.20974609D+00-2.50810505D-01 1.19072315D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001376285 -0.000588966 0.000389319 2 8 0.000225039 -0.000035662 -0.000001247 3 8 0.000113896 0.000534705 0.000566149 4 8 -0.000059360 -0.000201788 0.000907288 5 6 -0.000656788 0.000870641 -0.000451156 6 1 0.000301542 -0.000102314 0.000229086 7 1 0.000167187 -0.000061303 0.000171526 8 6 -0.000494691 -0.000173240 0.000067619 9 1 0.000037860 -0.000178713 -0.000454327 10 8 -0.000395567 -0.000251787 0.000290099 11 6 0.002469945 0.001443293 0.002126716 12 1 -0.000042059 0.000203028 -0.000027955 13 7 -0.001890351 -0.002091097 -0.002692313 14 6 -0.000416842 0.000001166 0.000149240 15 1 0.000876034 0.000812068 -0.000768053 16 7 -0.001926254 -0.001036253 -0.000124726 17 6 0.001114764 0.000440747 0.000230599 18 6 -0.000025134 0.000139386 0.000759399 19 8 0.000108035 -0.000000207 -0.000359015 20 7 -0.000148246 -0.000042781 -0.000024521 21 1 -0.000013654 0.000034424 0.000050769 22 6 0.000703483 -0.000733644 -0.000143041 23 7 -0.000300151 0.000310710 0.000022451 24 1 0.000102700 0.000286578 -0.000015384 25 1 -0.000283863 -0.000030537 0.000005457 26 7 -0.000326390 0.000108706 -0.000082945 27 6 0.000852881 0.000356075 0.000404634 28 6 -0.001315101 -0.000754581 -0.003061820 29 1 -0.000995552 -0.001026355 0.000186717 30 6 -0.000064570 0.001247018 0.001872314 31 1 0.000472126 -0.000326176 -0.000119033 32 1 -0.000002285 -0.000014933 -0.000314357 33 8 0.000377462 -0.000197957 -0.000248297 34 78 0.000482843 0.000779227 -0.000675707 35 7 -0.000810123 -0.003411019 0.001533448 36 7 0.000003470 0.000415385 0.000139314 37 7 0.001291726 -0.000286970 0.000294404 38 1 0.000186779 -0.000038945 0.000003915 39 1 -0.000850506 -0.000389039 -0.000272144 40 1 -0.000189015 -0.000245345 -0.000249585 41 1 -0.000023062 -0.000150199 0.000073103 42 1 0.000107928 0.000213961 0.000228953 43 1 0.000224404 -0.000024833 -0.000105983 44 1 -0.001021559 0.003438164 -0.000283674 45 1 -0.000359858 -0.000110923 0.000167630 46 1 0.000335294 -0.000531609 -0.001684816 47 15 0.001892041 0.002232758 0.000765728 48 8 -0.000516275 -0.000196249 -0.000011277 49 8 0.000235071 0.000264441 0.000788993 50 8 -0.000800349 -0.001795091 0.000002364 51 6 0.000254813 0.000435979 -0.000331191 52 1 0.000227046 -0.000046404 -0.000090566 53 1 -0.000210503 0.000016939 -0.000103040 54 1 0.000082716 -0.000032875 -0.000019215 55 8 -0.000392177 0.000551641 0.000552535 56 6 -0.000119433 -0.000507717 -0.000408242 57 1 0.000039164 0.000129412 0.000163787 58 1 -0.000159409 0.000060689 0.000050577 59 1 0.000146593 0.000288367 -0.000070504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438164 RMS 0.000813882 Leave Link 716 at Mon Dec 8 20:13:08 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 0.006950720 RMS 0.001228278 Search for a local minimum. Step number 89 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12283D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 DE= -1.72D-04 DEPred=-4.19D-04 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.83D-01 DXMaxT set to 3.38D-01 ITU= 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 ITU= -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00132 0.00199 0.00301 0.00495 Eigenvalues --- 0.00628 0.00800 0.00921 0.01029 0.01281 Eigenvalues --- 0.01447 0.01575 0.01641 0.01677 0.01858 Eigenvalues --- 0.01914 0.01964 0.02020 0.02145 0.02201 Eigenvalues --- 0.02396 0.02469 0.02707 0.02846 0.03013 Eigenvalues --- 0.03108 0.03273 0.03427 0.03534 0.03689 Eigenvalues --- 0.03841 0.03996 0.04091 0.04271 0.04323 Eigenvalues --- 0.05001 0.05157 0.05356 0.05610 0.05849 Eigenvalues --- 0.05981 0.06009 0.06275 0.06708 0.06908 Eigenvalues --- 0.07190 0.07364 0.07727 0.08540 0.09245 Eigenvalues --- 0.09921 0.09942 0.10221 0.10314 0.10453 Eigenvalues --- 0.10877 0.11722 0.11994 0.12200 0.12627 Eigenvalues --- 0.13169 0.13484 0.14383 0.14569 0.15032 Eigenvalues --- 0.15111 0.15477 0.15673 0.15723 0.15829 Eigenvalues --- 0.15854 0.15911 0.15972 0.15983 0.15993 Eigenvalues --- 0.16019 0.16062 0.16165 0.16319 0.16330 Eigenvalues --- 0.16479 0.16833 0.17172 0.17294 0.17371 Eigenvalues --- 0.18079 0.18667 0.19420 0.20093 0.20540 Eigenvalues --- 0.21732 0.21874 0.22064 0.22450 0.23510 Eigenvalues --- 0.23824 0.24213 0.24302 0.24919 0.24978 Eigenvalues --- 0.25061 0.25186 0.25634 0.26092 0.26497 Eigenvalues --- 0.28032 0.28252 0.28997 0.29246 0.31312 Eigenvalues --- 0.32136 0.32552 0.33298 0.33591 0.33859 Eigenvalues --- 0.34180 0.34227 0.34313 0.34320 0.34402 Eigenvalues --- 0.34437 0.34465 0.34583 0.34634 0.34690 Eigenvalues --- 0.35041 0.35089 0.35323 0.36083 0.36317 Eigenvalues --- 0.36807 0.37431 0.38146 0.40113 0.40896 Eigenvalues --- 0.42197 0.42459 0.42849 0.43261 0.43314 Eigenvalues --- 0.43442 0.43554 0.43862 0.43900 0.43985 Eigenvalues --- 0.44301 0.44544 0.44772 0.45515 0.47687 Eigenvalues --- 0.48555 0.49530 0.50373 0.51847 0.54372 Eigenvalues --- 0.55175 0.56675 0.59571 0.61281 0.62722 Eigenvalues --- 0.65181 0.66296 0.66907 0.70306 0.80086 Eigenvalues --- 0.90185 1.10945 1.84820 2.52281 5.02896 Eigenvalues --- 36.29148 RFO step: Lambda=-1.98552239D-04 EMin= 1.15530006D-03 Quartic linear search produced a step of -0.36898. Iteration 1 RMS(Cart)= 0.01683567 RMS(Int)= 0.00010265 Iteration 2 RMS(Cart)= 0.00013193 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000464 ITry= 1 IFail=0 DXMaxC= 9.87D-02 DCOld= 1.00D+10 DXMaxT= 3.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81037 0.00014 -0.00047 0.00002 -0.00045 2.80991 R2 2.87699 0.00026 0.00156 -0.00001 0.00155 2.87854 R3 3.17825 -0.00070 0.00015 0.00009 0.00025 3.17850 R4 3.13388 0.00034 -0.00175 0.00085 -0.00090 3.13298 R5 2.70546 0.00046 0.00033 0.00117 0.00150 2.70696 R6 2.06738 -0.00016 0.00015 -0.00053 -0.00038 2.06700 R7 2.07211 0.00021 0.00017 0.00041 0.00058 2.07269 R8 2.88589 -0.00046 -0.00025 -0.00145 -0.00170 2.88419 R9 2.07665 0.00017 0.00031 -0.00018 0.00013 2.07678 R10 2.78814 0.00137 0.00092 -0.00150 -0.00058 2.78756 R11 2.91105 -0.00203 0.00033 -0.00162 -0.00129 2.90976 R12 2.65619 0.00113 0.00115 -0.00073 0.00042 2.65661 R13 2.06220 0.00013 0.00009 0.00023 0.00032 2.06252 R14 2.86254 0.00001 -0.00088 -0.00059 -0.00147 2.86107 R15 2.88896 0.00065 0.00119 -0.00095 0.00023 2.88919 R16 2.56306 -0.00116 -0.00038 -0.00024 -0.00062 2.56244 R17 2.60501 -0.00009 -0.00014 -0.00019 -0.00034 2.60468 R18 2.04530 0.00066 0.00111 0.00029 0.00140 2.04670 R19 2.49733 0.00020 -0.00052 0.00133 0.00081 2.49815 R20 2.62011 -0.00024 -0.00068 -0.00015 -0.00082 2.61929 R21 3.89827 -0.00025 -0.00093 0.00081 -0.00013 3.89814 R22 2.68827 0.00011 0.00014 0.00030 0.00043 2.68870 R23 2.64287 0.00054 0.00054 -0.00046 0.00008 2.64296 R24 2.33685 -0.00024 -0.00034 -0.00019 -0.00053 2.33633 R25 2.67623 0.00001 0.00017 0.00015 0.00032 2.67655 R26 1.91688 0.00004 -0.00003 0.00005 0.00002 1.91690 R27 2.60759 0.00012 0.00038 -0.00009 0.00030 2.60788 R28 2.57992 0.00074 -0.00034 0.00113 0.00080 2.58072 R29 2.48511 -0.00003 -0.00004 -0.00012 -0.00016 2.48496 R30 1.91089 0.00021 -0.00025 0.00038 0.00013 1.91102 R31 1.90874 0.00027 -0.00027 0.00045 0.00018 1.90892 R32 2.55330 0.00011 0.00017 0.00024 0.00041 2.55372 R33 2.05363 0.00119 0.00066 0.00139 0.00205 2.05568 R34 2.90507 -0.00196 -0.00192 0.00071 -0.00121 2.90386 R35 2.63523 0.00184 0.00023 0.00090 0.00113 2.63636 R36 2.06592 -0.00043 -0.00004 -0.00064 -0.00067 2.06524 R37 2.07109 0.00017 -0.00023 0.00040 0.00017 2.07126 R38 3.21241 0.00075 -0.00124 0.00060 -0.00064 3.21177 R39 3.93009 -0.00197 -0.00052 -0.00374 -0.00426 3.92583 R40 3.99824 -0.00048 0.00101 -0.00133 -0.00032 3.99793 R41 3.94054 0.00101 0.00181 0.00194 0.00375 3.94429 R42 1.99660 0.00324 0.00096 0.00185 0.00281 1.99941 R43 1.93167 0.00005 0.00032 -0.00039 -0.00007 1.93160 R44 1.95080 0.00161 0.00318 0.00182 0.00500 1.95580 R45 1.92681 0.00017 0.00001 0.00016 0.00018 1.92699 R46 1.95638 0.00017 -0.00028 0.00045 0.00018 1.95656 R47 1.92972 0.00004 -0.00006 0.00006 0.00000 1.92972 R48 1.92699 -0.00007 -0.00012 0.00007 -0.00005 1.92695 R49 2.00650 -0.00038 0.00034 0.00045 0.00079 2.00729 R50 1.93007 -0.00028 0.00010 -0.00048 -0.00038 1.92968 R51 2.82491 -0.00029 0.00011 -0.00009 0.00001 2.82492 R52 2.88486 0.00001 -0.00012 0.00012 0.00001 2.88486 R53 3.08727 -0.00155 0.00035 -0.00167 -0.00132 3.08595 R54 2.69474 0.00030 -0.00004 0.00029 0.00025 2.69499 R55 2.07223 0.00004 -0.00004 0.00013 0.00009 2.07232 R56 2.07291 -0.00013 0.00009 -0.00022 -0.00013 2.07279 R57 2.06546 0.00008 -0.00005 0.00015 0.00010 2.06556 R58 2.70293 0.00026 0.00043 -0.00003 0.00039 2.70333 R59 2.06753 -0.00013 0.00002 -0.00021 -0.00019 2.06734 R60 2.06817 0.00012 -0.00010 -0.00011 -0.00021 2.06796 R61 2.07399 0.00029 -0.00017 0.00059 0.00042 2.07441 A1 2.17794 0.00015 -0.00049 0.00149 0.00101 2.17895 A2 1.91903 0.00071 0.00023 0.00224 0.00247 1.92150 A3 1.94634 0.00075 0.00227 -0.00103 0.00124 1.94759 A4 1.81285 -0.00114 -0.00096 0.00036 -0.00060 1.81225 A5 1.81167 0.00046 -0.00100 -0.00239 -0.00339 1.80828 A6 1.74383 -0.00141 -0.00019 -0.00134 -0.00153 1.74231 A7 2.14570 0.00357 0.00032 0.00109 0.00141 2.14711 A8 1.91741 0.00137 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3.05690 -0.00002 -0.00025 -0.00023 -0.00049 3.05641 D97 3.09805 0.00010 0.00043 0.00046 0.00089 3.09894 D98 -0.01709 0.00003 0.00134 -0.00048 0.00086 -0.01623 D99 0.78553 -0.00130 -0.00010 0.00254 0.00244 0.78797 D100 2.89381 0.00008 -0.00011 0.00585 0.00573 2.89954 D101 -1.23604 -0.00001 -0.00206 0.00705 0.00499 -1.23105 D102 -1.19861 -0.00116 -0.00164 0.00470 0.00306 -1.19554 D103 0.90967 0.00021 -0.00165 0.00801 0.00636 0.91602 D104 3.06300 0.00012 -0.00359 0.00921 0.00562 3.06862 D105 2.98860 -0.00222 -0.00170 0.00068 -0.00102 2.98758 D106 -1.18631 -0.00084 -0.00171 0.00399 0.00227 -1.18404 D107 0.96702 -0.00094 -0.00366 0.00519 0.00153 0.96855 D108 -1.97572 -0.00014 -0.00180 0.00368 0.00189 -1.97383 D109 0.15295 -0.00064 -0.00144 0.00367 0.00223 0.15518 D110 2.24909 -0.00044 0.00002 0.00498 0.00500 2.25410 D111 1.79106 -0.00080 0.00473 -0.01092 -0.00619 1.78487 D112 -0.51581 -0.00128 0.00342 -0.00918 -0.00576 -0.52157 D113 -2.44685 -0.00079 0.00381 -0.00963 -0.00582 -2.45267 D114 0.34370 0.00022 -0.00775 -0.00348 -0.01122 0.33247 D115 2.43294 0.00019 -0.01098 -0.00229 -0.01327 2.41967 D116 -1.83339 0.00046 -0.00711 -0.00001 -0.00712 -1.84051 D117 -3.07094 -0.00020 -0.00959 -0.00211 -0.01170 -3.08263 D118 -0.98169 -0.00024 -0.01281 -0.00092 -0.01374 -0.99544 D119 1.03517 0.00003 -0.00894 0.00136 -0.00760 1.02757 D120 -2.54007 -0.00004 -0.01085 -0.00848 -0.01933 -2.55940 D121 -0.48543 -0.00008 -0.01081 -0.00933 -0.02013 -0.50556 D122 1.58580 -0.00019 -0.01397 -0.00891 -0.02288 1.56292 D123 -0.47540 -0.00014 -0.01554 -0.00876 -0.02430 -0.49970 D124 1.57925 -0.00018 -0.01549 -0.00961 -0.02511 1.55414 D125 -2.63271 -0.00030 -0.01866 -0.00920 -0.02785 -2.66056 D126 1.54458 0.00040 -0.01088 -0.00575 -0.01663 1.52795 D127 -2.68397 0.00036 -0.01084 -0.00660 -0.01743 -2.70139 D128 -0.61273 0.00024 -0.01400 -0.00618 -0.02018 -0.63291 D129 -2.91686 -0.00028 -0.00515 -0.00695 -0.01210 -2.92897 D130 -0.84365 -0.00027 -0.00396 -0.00673 -0.01069 -0.85434 D131 1.22382 -0.00013 -0.00630 -0.00583 -0.01213 1.21169 D132 0.49393 0.00012 -0.00349 -0.00856 -0.01204 0.48189 D133 2.56715 0.00014 -0.00229 -0.00833 -0.01063 2.55652 D134 -1.64857 0.00027 -0.00463 -0.00744 -0.01207 -1.66064 D135 -3.04155 0.00013 -0.00714 -0.00171 -0.00885 -3.05040 D136 -1.01995 -0.00017 -0.00387 -0.00306 -0.00694 -1.02689 D137 1.02153 0.00023 -0.00643 -0.00295 -0.00939 1.01215 D138 0.15949 0.00023 -0.00374 0.00163 -0.00211 0.15738 D139 2.18109 -0.00007 -0.00047 0.00027 -0.00020 2.18089 D140 -2.06061 0.00033 -0.00303 0.00038 -0.00265 -2.06326 D141 -1.91816 0.00080 -0.00453 0.01755 0.01302 -1.90514 D142 0.08522 0.00037 -0.00551 0.01659 0.01108 0.09631 D143 2.46113 -0.00028 -0.00492 0.01749 0.01256 2.47369 D144 2.13733 -0.00015 0.01202 -0.02053 -0.00852 2.12882 D145 -2.07896 -0.00009 0.01207 -0.02038 -0.00830 -2.08726 D146 0.02550 -0.00018 0.01175 -0.02069 -0.00894 0.01657 D147 0.82995 -0.00004 0.00457 0.03284 0.03741 0.86736 D148 2.91589 0.00014 0.00457 0.03341 0.03798 2.95387 D149 -1.29089 0.00021 0.00481 0.03314 0.03796 -1.25293 Item Value Threshold Converged? Maximum Force 0.006951 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.098658 0.001800 NO RMS Displacement 0.016842 0.001200 NO Predicted change in Energy=-1.803961D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:13:08 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.081755 14.375235 -1.439289 2 8 0 20.978106 14.135572 -2.601233 3 8 0 20.205930 13.684576 -0.087295 4 8 0 20.060186 16.012386 -1.054119 5 6 0 20.731283 17.007231 -1.836334 6 1 0 20.823861 16.667835 -2.872025 7 1 0 21.736060 17.171862 -1.428494 8 6 0 20.007389 18.349492 -1.775098 9 1 0 20.569035 19.042272 -2.417259 10 8 0 18.636581 18.249777 -2.310736 11 6 0 17.765009 19.064780 -1.567463 12 1 0 17.035582 19.539941 -2.225793 13 7 0 16.979817 18.188762 -0.614414 14 6 0 17.485399 17.009095 -0.176847 15 1 0 18.361291 16.543114 -0.611257 16 7 0 16.792469 16.506626 0.830603 17 6 0 15.739740 17.383531 1.040328 18 6 0 14.576623 17.273170 1.852322 19 8 0 14.198147 16.330729 2.557359 20 7 0 13.784081 18.441341 1.736727 21 1 0 12.972698 18.455631 2.345346 22 6 0 14.032540 19.495792 0.881805 23 7 0 13.184394 20.563927 0.950736 24 1 0 13.305974 21.244381 0.212585 25 1 0 12.235905 20.433061 1.272693 26 7 0 15.048892 19.527747 0.048027 27 6 0 15.866698 18.457051 0.152917 28 6 0 19.782776 19.004941 -0.400017 29 1 0 19.369745 18.261894 0.278686 30 6 0 18.655870 19.992473 -0.740859 31 1 0 18.158047 20.412494 0.136715 32 1 0 19.027907 20.812264 -1.366070 33 8 0 20.912832 19.549281 0.210698 34 78 0 17.546664 14.759938 1.627751 35 7 0 19.438548 15.572865 1.903012 36 7 0 15.589947 13.968982 1.481241 37 7 0 18.536397 12.943148 1.903829 38 1 0 17.971817 12.104323 1.771904 39 1 0 19.235188 13.012117 1.106816 40 1 0 19.037733 12.838147 2.787216 41 1 0 15.450208 13.090663 1.980091 42 1 0 14.963327 14.677711 1.901990 43 1 0 15.316335 13.822002 0.508458 44 1 0 19.583192 16.620830 1.920320 45 1 0 19.812812 15.272683 2.805578 46 1 0 20.043274 15.167992 1.167123 47 15 0 21.401203 18.749027 1.628339 48 8 0 22.575908 17.876007 1.324059 49 8 0 20.123875 18.178343 2.239297 50 8 0 21.811359 20.071297 2.494430 51 6 0 23.180061 20.354618 2.777668 52 1 0 23.425814 21.346155 2.378860 53 1 0 23.322057 20.365832 3.865252 54 1 0 23.837666 19.603056 2.333293 55 8 0 18.488447 14.158543 -1.843085 56 6 0 18.087573 14.560136 -3.156273 57 1 0 18.764185 14.147346 -3.910340 58 1 0 17.076620 14.172387 -3.314874 59 1 0 18.071064 15.654101 -3.245642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1026020 0.0903058 0.0692467 Leave Link 202 at Mon Dec 8 20:13:08 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4930.0197169818 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:13:08 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= 19306 NPrTT= 120500 LenC2= 16179 LenP2D= 54074. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.52D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 567 567 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:13:09 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:13:09 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005193 -0.007608 -0.072149 Rot= 1.000000 -0.000300 0.000738 -0.000064 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30578235312 Leave Link 401 at Mon Dec 8 20:13:10 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51628899152 DIIS: error= 6.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51628899152 IErMin= 1 ErrMin= 6.53D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-04 BMatP= 5.94D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.285 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=3.44D-03 OVMax= 5.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.96D-05 CP: 1.00D+00 E= -2465.51717638888 Delta-E= -0.000887397359 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51717638888 IErMin= 2 ErrMin= 8.14D-05 ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 5.94D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.101D+01 Coeff: -0.505D-02 0.101D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=1.26D-03 DE=-8.87D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 1.03D+00 E= -2465.51715390970 Delta-E= 0.000022479180 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51717638888 IErMin= 2 ErrMin= 8.14D-05 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 4.34D-01 WtEn= 5.66D-01 Coeff-Com: -0.354D-01 0.649D+00 0.386D+00 Coeff-En: 0.000D+00 0.661D+00 0.339D+00 Coeff: -0.153D-01 0.656D+00 0.359D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=8.75D-04 DE= 2.25D-05 OVMax= 9.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 1.06D+00 4.76D-01 E= -2465.51719920379 Delta-E= -0.000045294089 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51719920379 IErMin= 4 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.215D+00 0.141D+00 0.660D+00 Coeff: -0.155D-01 0.215D+00 0.141D+00 0.660D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.24D-04 DE=-4.53D-05 OVMax= 1.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.07D+00 4.65D-01 7.25D-01 E= -2465.51719953960 Delta-E= -0.000000335811 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51719953960 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.573D-01 0.418D-01 0.400D+00 0.507D+00 Coeff: -0.533D-02 0.573D-01 0.418D-01 0.400D+00 0.507D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=6.62D-05 DE=-3.36D-07 OVMax= 8.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-07 CP: 1.00D+00 1.07D+00 4.72D-01 8.03D-01 6.35D-01 E= -2465.51719973026 Delta-E= -0.000000190667 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51719973026 IErMin= 6 ErrMin= 3.72D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03 0.193D-02 0.351D-02 0.125D+00 0.263D+00 0.607D+00 Coeff: -0.776D-03 0.193D-02 0.351D-02 0.125D+00 0.263D+00 0.607D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=1.66D-05 DE=-1.91D-07 OVMax= 2.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.07D+00 4.73D-01 8.18D-01 6.84D-01 CP: 7.04D-01 E= -2465.51719974265 Delta-E= -0.000000012388 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51719974265 IErMin= 7 ErrMin= 9.78D-07 ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.449D-02-0.189D-02 0.367D-01 0.109D+00 0.358D+00 Coeff-Com: 0.503D+00 Coeff: 0.432D-04-0.449D-02-0.189D-02 0.367D-01 0.109D+00 0.358D+00 Coeff: 0.503D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=6.28D-06 DE=-1.24D-08 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.07D+00 4.74D-01 8.20D-01 6.92D-01 CP: 7.52D-01 5.66D-01 E= -2465.51719974508 Delta-E= -0.000000002427 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51719974508 IErMin= 8 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-04-0.275D-02-0.133D-02 0.113D-01 0.416D-01 0.156D+00 Coeff-Com: 0.287D+00 0.508D+00 Coeff: 0.794D-04-0.275D-02-0.133D-02 0.113D-01 0.416D-01 0.156D+00 Coeff: 0.287D+00 0.508D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=2.11D-06 DE=-2.43D-09 OVMax= 4.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.07D+00 4.74D-01 8.20D-01 6.94D-01 CP: 7.58D-01 6.21D-01 6.79D-01 E= -2465.51719974509 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51719974509 IErMin= 9 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-04-0.110D-02-0.553D-03 0.157D-02 0.978D-02 0.441D-01 Coeff-Com: 0.106D+00 0.318D+00 0.522D+00 Coeff: 0.450D-04-0.110D-02-0.553D-03 0.157D-02 0.978D-02 0.441D-01 Coeff: 0.106D+00 0.318D+00 0.522D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=7.92D-07 DE=-1.09D-11 OVMax= 1.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.07D+00 4.74D-01 8.20D-01 6.95D-01 CP: 7.61D-01 6.29D-01 7.63D-01 7.56D-01 E= -2465.51719974516 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51719974516 IErMin=10 ErrMin= 4.23D-08 ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.186D-03-0.973D-04-0.938D-03-0.112D-02 0.148D-03 Coeff-Com: 0.140D-01 0.990D-01 0.287D+00 0.602D+00 Coeff: 0.135D-04-0.186D-03-0.973D-04-0.938D-03-0.112D-02 0.148D-03 Coeff: 0.140D-01 0.990D-01 0.287D+00 0.602D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=3.74D-07 DE=-7.28D-11 OVMax= 6.69D-07 SCF Done: E(RB3LYP) = -2465.51719975 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0386 KE= 2.373854496283D+03 PE=-1.563002409272D+04 EE= 5.860632679713D+03 Leave Link 502 at Mon Dec 8 20:13:42 2025, MaxMem= 4026531840 cpu: 755.4 elap: 31.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:13:42 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= 19306 NPrTT= 120500 LenC2= 16179 LenP2D= 54074. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:13:42 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:13:42 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:13:53 2025, MaxMem= 4026531840 cpu: 251.8 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.23856165D+00-2.35585572D-01 1.09757126D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001165838 -0.000367856 0.000502357 2 8 0.000219145 0.000121399 0.000070577 3 8 0.000970775 0.000583088 -0.000724598 4 8 0.000242946 -0.000268906 0.000318526 5 6 -0.000190425 0.000636382 0.000035930 6 1 -0.000032251 -0.000169023 0.000086838 7 1 -0.000014986 -0.000400892 0.000371842 8 6 -0.000533901 -0.000381583 -0.000336346 9 1 0.000099955 -0.000073697 -0.000189186 10 8 -0.000430897 -0.000073295 -0.000134558 11 6 0.002178428 0.001500051 0.002169322 12 1 0.000129903 0.000223224 -0.000044446 13 7 -0.001590412 -0.001706214 -0.002333654 14 6 -0.000598169 -0.000672132 -0.000266529 15 1 0.000082473 0.000275967 -0.000124751 16 7 -0.000878433 -0.000669288 -0.000215996 17 6 0.000692126 0.000338382 0.000171232 18 6 -0.000138153 0.000208088 0.000237910 19 8 -0.000007803 0.000011787 -0.000107398 20 7 -0.000028394 -0.000119165 -0.000031844 21 1 0.000019813 0.000051579 0.000071097 22 6 0.000302744 -0.000265871 0.000014663 23 7 -0.000105162 0.000014326 0.000020804 24 1 0.000089380 0.000161890 0.000029577 25 1 -0.000165763 -0.000013349 -0.000073438 26 7 -0.000166858 -0.000047340 -0.000080718 27 6 0.000616191 0.000397501 0.000523977 28 6 -0.000295879 -0.000816227 -0.001957350 29 1 -0.000296800 -0.000457113 0.000166434 30 6 -0.000001578 0.001542007 0.001605617 31 1 0.000218170 -0.000353410 0.000019867 32 1 -0.000054856 0.000060037 -0.000195853 33 8 -0.000269469 0.000347907 -0.001024047 34 78 0.000261054 0.000470308 0.000218161 35 7 -0.000489288 -0.001708682 -0.000032023 36 7 -0.000019249 0.000073585 -0.000027631 37 7 0.000054859 -0.000292389 0.000769549 38 1 -0.000037208 0.000038670 0.000101800 39 1 -0.000218218 -0.000003865 -0.000201662 40 1 -0.000131158 -0.000167914 -0.000098993 41 1 0.000012469 -0.000040211 0.000051262 42 1 0.000110744 0.000075070 -0.000001757 43 1 0.000065032 -0.000036997 -0.000018399 44 1 -0.000046379 0.001420131 0.000183531 45 1 -0.000024998 -0.000028605 -0.000125527 46 1 -0.000237073 0.000113070 0.000253081 47 15 0.000757949 0.001065247 0.000627712 48 8 -0.000302182 -0.000107408 0.000056599 49 8 0.000119329 0.000219544 0.000182701 50 8 -0.000573187 -0.001452213 0.000173204 51 6 0.000271779 0.000373890 -0.000332638 52 1 0.000152159 -0.000040594 -0.000105727 53 1 -0.000220236 0.000039174 -0.000089099 54 1 -0.000001904 -0.000063111 -0.000031115 55 8 -0.000649301 0.000757913 0.000252890 56 6 -0.000006329 -0.000470098 -0.000257848 57 1 0.000013693 0.000055488 -0.000000100 58 1 -0.000128607 0.000023827 -0.000151814 59 1 0.000038555 0.000067915 0.000027985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333654 RMS 0.000565987 Leave Link 716 at Mon Dec 8 20:13:53 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 0.006440580 RMS 0.000977344 Search for a local minimum. Step number 90 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97734D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 86 87 88 89 90 DE= -2.14D-04 DEPred=-1.80D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.6871D-01 3.5478D-01 Trust test= 1.19D+00 RLast= 1.18D-01 DXMaxT set to 3.55D-01 ITU= 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 ITU= 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00144 0.00224 0.00304 0.00479 Eigenvalues --- 0.00650 0.00805 0.00969 0.01059 0.01275 Eigenvalues --- 0.01466 0.01590 0.01649 0.01684 0.01840 Eigenvalues --- 0.01880 0.01964 0.02063 0.02138 0.02199 Eigenvalues --- 0.02401 0.02438 0.02707 0.02842 0.02993 Eigenvalues --- 0.03141 0.03301 0.03410 0.03532 0.03739 Eigenvalues --- 0.03846 0.03959 0.04027 0.04276 0.04344 Eigenvalues --- 0.05023 0.05157 0.05271 0.05606 0.05903 Eigenvalues --- 0.05984 0.06045 0.06286 0.06672 0.06883 Eigenvalues --- 0.07223 0.07391 0.07735 0.08596 0.09277 Eigenvalues --- 0.09925 0.09940 0.10217 0.10338 0.10449 Eigenvalues --- 0.10908 0.11722 0.12019 0.12218 0.12616 Eigenvalues --- 0.13127 0.13409 0.14417 0.14553 0.15038 Eigenvalues --- 0.15146 0.15453 0.15679 0.15704 0.15830 Eigenvalues --- 0.15885 0.15907 0.15932 0.15982 0.16001 Eigenvalues --- 0.16014 0.16096 0.16164 0.16245 0.16369 Eigenvalues --- 0.16481 0.16783 0.17172 0.17248 0.17380 Eigenvalues --- 0.17802 0.18689 0.19405 0.19742 0.20596 Eigenvalues --- 0.21690 0.21950 0.22030 0.22469 0.23492 Eigenvalues --- 0.23835 0.24214 0.24319 0.24918 0.24979 Eigenvalues --- 0.25094 0.25168 0.25773 0.26080 0.26311 Eigenvalues --- 0.28114 0.28169 0.28750 0.29177 0.31369 Eigenvalues --- 0.32227 0.32467 0.33232 0.33608 0.33856 Eigenvalues --- 0.34170 0.34228 0.34305 0.34322 0.34392 Eigenvalues --- 0.34456 0.34468 0.34572 0.34633 0.34673 Eigenvalues --- 0.34888 0.35049 0.35182 0.35585 0.36306 Eigenvalues --- 0.36804 0.37153 0.38120 0.39957 0.40553 Eigenvalues --- 0.42144 0.42435 0.42802 0.43266 0.43379 Eigenvalues --- 0.43462 0.43505 0.43713 0.43897 0.43983 Eigenvalues --- 0.44079 0.44303 0.44747 0.45335 0.47747 Eigenvalues --- 0.48429 0.49517 0.50262 0.51663 0.53189 Eigenvalues --- 0.54416 0.56496 0.58525 0.60995 0.62740 Eigenvalues --- 0.65188 0.66360 0.66975 0.70468 0.81358 Eigenvalues --- 0.89701 1.06254 1.84546 2.48749 4.59196 Eigenvalues --- 35.22207 RFO step: Lambda=-1.69284008D-04 EMin= 1.16622507D-03 Quartic linear search produced a step of 0.20646. Iteration 1 RMS(Cart)= 0.01791866 RMS(Int)= 0.00023855 Iteration 2 RMS(Cart)= 0.00030946 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000523 ITry= 1 IFail=0 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 3.55D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80991 0.00006 -0.00009 0.00035 0.00026 2.81017 R2 2.87854 -0.00083 0.00032 -0.00064 -0.00032 2.87822 R3 3.17850 -0.00066 0.00005 0.00024 0.00029 3.17879 R4 3.13298 0.00069 -0.00019 0.00029 0.00011 3.13309 R5 2.70696 -0.00120 0.00031 0.00020 0.00051 2.70747 R6 2.06700 -0.00003 -0.00008 -0.00002 -0.00010 2.06690 R7 2.07269 0.00006 0.00012 -0.00020 -0.00008 2.07261 R8 2.88419 0.00025 -0.00035 0.00018 -0.00017 2.88402 R9 2.07678 0.00012 0.00003 -0.00003 -0.00000 2.07678 R10 2.78756 0.00091 -0.00012 -0.00177 -0.00189 2.78567 R11 2.90976 -0.00069 -0.00027 -0.00270 -0.00296 2.90679 R12 2.65661 0.00115 0.00009 -0.00185 -0.00176 2.65485 R13 2.06252 0.00004 0.00007 0.00008 0.00015 2.06267 R14 2.86107 0.00188 -0.00030 0.00229 0.00199 2.86306 R15 2.88919 0.00007 0.00005 -0.00097 -0.00092 2.88827 R16 2.56244 0.00168 -0.00013 -0.00018 -0.00031 2.56213 R17 2.60468 -0.00020 -0.00007 0.00000 -0.00007 2.60461 R18 2.04670 -0.00000 0.00029 -0.00049 -0.00020 2.04650 R19 2.49815 0.00254 0.00017 0.00106 0.00123 2.49938 R20 2.61929 -0.00088 -0.00017 -0.00032 -0.00048 2.61881 R21 3.89814 0.00023 -0.00003 -0.00073 -0.00075 3.89739 R22 2.68870 0.00029 0.00009 0.00031 0.00040 2.68910 R23 2.64296 -0.00119 0.00002 -0.00094 -0.00092 2.64203 R24 2.33633 -0.00007 -0.00011 0.00002 -0.00009 2.33624 R25 2.67655 -0.00028 0.00007 -0.00026 -0.00019 2.67637 R26 1.91690 0.00003 0.00000 0.00004 0.00004 1.91694 R27 2.60788 -0.00026 0.00006 -0.00016 -0.00010 2.60778 R28 2.58072 0.00024 0.00016 0.00166 0.00182 2.58254 R29 2.48496 -0.00016 -0.00003 -0.00042 -0.00045 2.48450 R30 1.91102 0.00010 0.00003 0.00054 0.00057 1.91159 R31 1.90892 0.00013 0.00004 0.00071 0.00074 1.90966 R32 2.55372 0.00013 0.00009 0.00023 0.00032 2.55403 R33 2.05568 0.00053 0.00042 0.00137 0.00179 2.05747 R34 2.90386 -0.00077 -0.00025 0.00220 0.00196 2.90581 R35 2.63636 -0.00014 0.00023 -0.00085 -0.00062 2.63574 R36 2.06524 -0.00022 -0.00014 -0.00070 -0.00084 2.06440 R37 2.07126 0.00014 0.00003 0.00040 0.00044 2.07170 R38 3.21177 0.00044 -0.00013 0.00208 0.00195 3.21371 R39 3.92583 -0.00077 -0.00088 -0.00311 -0.00399 3.92184 R40 3.99793 -0.00018 -0.00007 -0.00123 -0.00129 3.99664 R41 3.94429 0.00029 0.00077 0.00246 0.00324 3.94752 R42 1.99941 0.00140 0.00058 0.00189 0.00247 2.00188 R43 1.93160 -0.00011 -0.00001 -0.00046 -0.00048 1.93112 R44 1.95580 -0.00036 0.00103 0.00110 0.00214 1.95793 R45 1.92699 0.00006 0.00004 0.00019 0.00022 1.92721 R46 1.95656 -0.00002 0.00004 -0.00012 -0.00008 1.95647 R47 1.92972 0.00000 0.00000 0.00001 0.00001 1.92973 R48 1.92695 -0.00002 -0.00001 0.00001 -0.00000 1.92694 R49 2.00729 0.00001 0.00016 0.00020 0.00036 2.00765 R50 1.92968 -0.00013 -0.00008 -0.00056 -0.00064 1.92904 R51 2.82492 -0.00019 0.00000 -0.00011 -0.00010 2.82482 R52 2.88486 -0.00011 0.00000 0.00026 0.00026 2.88512 R53 3.08595 -0.00123 -0.00027 -0.00217 -0.00245 3.08351 R54 2.69499 0.00015 0.00005 0.00026 0.00032 2.69531 R55 2.07232 0.00004 0.00002 0.00034 0.00036 2.07268 R56 2.07279 -0.00012 -0.00003 -0.00051 -0.00054 2.07225 R57 2.06556 0.00006 0.00002 0.00028 0.00030 2.06587 R58 2.70333 0.00028 0.00008 0.00051 0.00059 2.70392 R59 2.06734 -0.00001 -0.00004 -0.00031 -0.00035 2.06700 R60 2.06796 0.00013 -0.00004 0.00051 0.00047 2.06843 R61 2.07441 0.00006 0.00009 0.00035 0.00044 2.07485 A1 2.17895 -0.00057 0.00021 -0.00088 -0.00068 2.17827 A2 1.92150 -0.00008 0.00051 0.00068 0.00119 1.92269 A3 1.94759 0.00046 0.00026 0.00132 0.00157 1.94916 A4 1.81225 -0.00054 -0.00012 -0.00352 -0.00364 1.80861 A5 1.80828 0.00119 -0.00070 0.00469 0.00399 1.81226 A6 1.74231 -0.00049 -0.00032 -0.00303 -0.00334 1.73896 A7 2.14711 -0.00341 0.00029 -0.00317 -0.00288 2.14422 A8 1.91900 -0.00135 0.00033 -0.00027 0.00005 1.91905 A9 1.90750 -0.00227 0.00032 -0.00658 -0.00627 1.90123 A10 1.94622 0.00503 -0.00030 0.00181 0.00151 1.94773 A11 1.89771 0.00046 -0.00041 0.00103 0.00061 1.89832 A12 1.92945 -0.00062 0.00073 0.00206 0.00279 1.93224 A13 1.86249 -0.00136 -0.00071 0.00187 0.00116 1.86365 A14 1.86351 -0.00119 -0.00012 0.00004 -0.00008 1.86343 A15 1.94630 0.00315 0.00042 0.00190 0.00232 1.94861 A16 2.07075 -0.00100 -0.00044 -0.00448 -0.00491 2.06583 A17 1.88111 -0.00092 -0.00021 -0.00058 -0.00080 1.88031 A18 1.90502 0.00072 0.00044 0.00332 0.00376 1.90878 A19 1.79004 -0.00074 -0.00007 0.00011 0.00003 1.79007 A20 1.92300 0.00053 -0.00010 -0.00008 -0.00018 1.92282 A21 1.92604 0.00020 0.00024 -0.00054 -0.00030 1.92575 A22 1.89537 0.00162 -0.00058 0.00017 -0.00042 1.89496 A23 1.85081 -0.00084 -0.00010 0.00062 0.00051 1.85133 A24 1.85979 -0.00276 0.00000 0.00012 0.00012 1.85991 A25 2.03909 -0.00048 0.00006 -0.00023 -0.00018 2.03892 A26 1.88908 0.00256 0.00032 -0.00010 0.00022 1.88930 A27 2.10963 0.00644 -0.00091 0.00180 0.00089 2.11052 A28 2.28715 -0.00599 0.00058 -0.00201 -0.00143 2.28573 A29 1.86586 -0.00047 0.00012 0.00021 0.00032 1.86618 A30 2.14885 0.00019 -0.00095 -0.00140 -0.00236 2.14649 A31 1.96184 -0.00099 -0.00001 -0.00026 -0.00027 1.96157 A32 2.17249 0.00079 0.00096 0.00165 0.00260 2.17508 A33 1.84726 0.00000 -0.00008 -0.00047 -0.00057 1.84669 A34 2.00943 0.00363 -0.00010 0.00288 0.00274 2.01217 A35 2.42633 -0.00363 0.00016 -0.00265 -0.00252 2.42381 A36 2.28918 -0.00055 -0.00028 -0.00102 -0.00131 2.28787 A37 1.89722 0.00045 0.00016 0.00073 0.00090 1.89812 A38 2.08962 0.00008 0.00013 0.00032 0.00044 2.09006 A39 2.25859 -0.00010 -0.00010 -0.00069 -0.00079 2.25780 A40 1.92504 0.00016 -0.00007 0.00007 0.00001 1.92505 A41 2.09896 -0.00007 0.00015 0.00060 0.00075 2.09972 A42 1.99350 0.00014 0.00005 0.00063 0.00068 1.99418 A43 2.18952 -0.00025 -0.00004 -0.00036 -0.00040 2.18912 A44 2.10011 0.00011 -0.00001 -0.00023 -0.00024 2.09986 A45 2.04264 0.00005 -0.00011 -0.00049 -0.00060 2.04204 A46 2.15378 -0.00007 0.00014 0.00041 0.00054 2.15432 A47 2.08634 0.00002 -0.00003 0.00005 0.00002 2.08637 A48 1.99849 0.00004 0.00027 -0.00165 -0.00139 1.99710 A49 2.09197 0.00003 0.00016 -0.00232 -0.00218 2.08980 A50 2.01828 -0.00003 0.00023 -0.00274 -0.00254 2.01574 A51 1.98151 0.00027 -0.00006 -0.00004 -0.00010 1.98141 A52 1.85161 0.00101 -0.00013 -0.00012 -0.00025 1.85135 A53 2.21396 -0.00082 0.00017 0.00029 0.00045 2.21442 A54 2.21738 -0.00019 -0.00004 -0.00015 -0.00019 2.21719 A55 1.89843 0.00017 -0.00002 -0.00054 -0.00056 1.89787 A56 1.75428 0.00077 -0.00028 0.00020 -0.00009 1.75419 A57 2.02513 -0.00093 -0.00048 -0.00276 -0.00324 2.02189 A58 1.87435 0.00063 0.00004 0.00077 0.00082 1.87517 A59 1.87648 0.00054 0.00054 0.00312 0.00366 1.88015 A60 2.02681 -0.00106 0.00017 -0.00083 -0.00067 2.02615 A61 1.72874 0.00049 0.00006 -0.00240 -0.00234 1.72640 A62 1.98441 -0.00012 0.00047 0.00107 0.00153 1.98594 A63 1.92113 -0.00024 -0.00037 0.00047 0.00009 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-1.28389 Item Value Threshold Converged? Maximum Force 0.006441 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.126892 0.001800 NO RMS Displacement 0.017886 0.001200 NO Predicted change in Energy=-9.297253D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:13:53 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.081681 14.384663 -1.432002 2 8 0 20.989163 14.146296 -2.585720 3 8 0 20.194748 13.693203 -0.079632 4 8 0 20.059454 16.020369 -1.040116 5 6 0 20.730903 17.016036 -1.821474 6 1 0 20.833875 16.672740 -2.854843 7 1 0 21.731243 17.181622 -1.403352 8 6 0 20.003626 18.356697 -1.768098 9 1 0 20.567090 19.048791 -2.409406 10 8 0 18.636201 18.255481 -2.309319 11 6 0 17.760729 19.066923 -1.568499 12 1 0 17.032036 19.540473 -2.228930 13 7 0 16.974625 18.186797 -0.618319 14 6 0 17.477809 17.004192 -0.186463 15 1 0 18.355346 16.542597 -0.621967 16 7 0 16.784507 16.499296 0.820373 17 6 0 15.736326 17.379796 1.036042 18 6 0 14.576268 17.270595 1.852924 19 8 0 14.199223 16.327091 2.557219 20 7 0 13.785597 18.440392 1.742286 21 1 0 12.978363 18.457434 2.356364 22 6 0 14.033687 19.495813 0.888543 23 7 0 13.187761 20.566533 0.963502 24 1 0 13.312129 21.250145 0.228325 25 1 0 12.236293 20.432671 1.276546 26 7 0 15.047309 19.527861 0.051829 27 6 0 15.863404 18.455166 0.151663 28 6 0 19.772265 19.008335 -0.394080 29 1 0 19.356774 18.262303 0.281358 30 6 0 18.645609 19.996517 -0.738512 31 1 0 18.145456 20.414156 0.138319 32 1 0 19.018865 20.817060 -1.362411 33 8 0 20.900679 19.553727 0.217981 34 78 0 17.540947 14.757563 1.625169 35 7 0 19.426935 15.576366 1.907455 36 7 0 15.585913 13.964758 1.476065 37 7 0 18.537492 12.944472 1.913733 38 1 0 17.975213 12.102931 1.789518 39 1 0 19.232320 13.011866 1.112873 40 1 0 19.041776 12.845947 2.795796 41 1 0 15.445849 13.087347 1.976661 42 1 0 14.958875 14.673973 1.895263 43 1 0 15.314328 13.815660 0.503029 44 1 0 19.566043 16.626261 1.931778 45 1 0 19.803314 15.270346 2.806888 46 1 0 20.031188 15.177391 1.166384 47 15 0 21.392444 18.749928 1.633677 48 8 0 22.554498 17.864049 1.318456 49 8 0 20.115135 18.191066 2.255846 50 8 0 21.823591 20.068367 2.492947 51 6 0 23.198634 20.341052 2.756039 52 1 0 23.462410 21.308523 2.311712 53 1 0 23.343718 20.398860 3.841448 54 1 0 23.840289 19.558151 2.343178 55 8 0 18.490935 14.178089 -1.851141 56 6 0 18.109294 14.554136 -3.177895 57 1 0 18.808632 14.143217 -3.911712 58 1 0 17.108181 14.147668 -3.352903 59 1 0 18.076898 15.646754 -3.281138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1027361 0.0903365 0.0692732 Leave Link 202 at Mon Dec 8 20:13:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.3906518162 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:13:53 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= 19306 NPrTT= 120500 LenC2= 16178 LenP2D= 54088. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.51D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 567 567 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:13:54 2025, MaxMem= 4026531840 cpu: 10.9 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:13:54 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000182 -0.003071 -0.039069 Rot= 1.000000 -0.000377 0.000246 -0.000075 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30529357763 Leave Link 401 at Mon Dec 8 20:13:55 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51574139019 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51574139019 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-04 BMatP= 9.18D-04 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= 1.286 Goal= None Shift= 0.000 GapD= 1.286 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.85D-05 MaxDP=5.71D-03 OVMax= 7.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.85D-05 CP: 1.00D+00 E= -2465.51728829371 Delta-E= -0.001546903511 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51728829371 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 9.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.555D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D-01 0.106D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=8.37D-04 DE=-1.55D-03 OVMax= 1.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 1.08D+00 E= -2465.51728893748 Delta-E= -0.000000643779 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51728893748 IErMin= 3 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.39D-05 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: -0.445D-01 0.654D+00 0.390D+00 Coeff-En: 0.000D+00 0.489D+00 0.511D+00 Coeff: -0.203D-01 0.564D+00 0.456D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=7.99D-04 DE=-6.44D-07 OVMax= 1.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.09D+00 3.74D-01 E= -2465.51730657513 Delta-E= -0.000017637642 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51730657513 IErMin= 4 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.143D+00 0.291D+00 0.578D+00 Coeff: -0.123D-01 0.143D+00 0.291D+00 0.578D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=2.50D-04 DE=-1.76D-05 OVMax= 3.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.10D+00 5.31D-01 6.58D-01 E= -2465.51730961724 Delta-E= -0.000003042112 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51730961724 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 4.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.234D-01 0.125D+00 0.311D+00 0.544D+00 Coeff: -0.293D-02 0.234D-01 0.125D+00 0.311D+00 0.544D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.92D-07 MaxDP=5.23D-05 DE=-3.04D-06 OVMax= 7.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.10D+00 5.38D-01 7.11D-01 6.97D-01 E= -2465.51730971453 Delta-E= -0.000000097289 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51730971453 IErMin= 6 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03-0.511D-02 0.363D-01 0.110D+00 0.324D+00 0.534D+00 Coeff: -0.154D-03-0.511D-02 0.363D-01 0.110D+00 0.324D+00 0.534D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=2.04D-05 DE=-9.73D-08 OVMax= 2.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.10D+00 5.41D-01 7.21D-01 7.39D-01 CP: 6.58D-01 E= -2465.51730972995 Delta-E= -0.000000015420 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51730972995 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.555D-02 0.809D-02 0.315D-01 0.129D+00 0.296D+00 Coeff-Com: 0.540D+00 Coeff: 0.205D-03-0.555D-02 0.809D-02 0.315D-01 0.129D+00 0.296D+00 Coeff: 0.540D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=8.51D-06 DE=-1.54D-08 OVMax= 8.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.77D-08 CP: 1.00D+00 1.10D+00 5.41D-01 7.23D-01 7.52D-01 CP: 7.36D-01 7.82D-01 E= -2465.51730973161 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51730973161 IErMin= 8 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.250D-02 0.161D-03 0.433D-02 0.327D-01 0.984D-01 Coeff-Com: 0.296D+00 0.571D+00 Coeff: 0.130D-03-0.250D-02 0.161D-03 0.433D-02 0.327D-01 0.984D-01 Coeff: 0.296D+00 0.571D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=4.64D-06 DE=-1.66D-09 OVMax= 4.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.10D+00 5.41D-01 7.24D-01 7.61D-01 CP: 7.48D-01 8.63D-01 8.79D-01 E= -2465.51730973182 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51730973182 IErMin= 9 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.263D-03-0.154D-02-0.390D-02-0.774D-02-0.517D-02 Coeff-Com: 0.588D-01 0.324D+00 0.636D+00 Coeff: 0.318D-04-0.263D-03-0.154D-02-0.390D-02-0.774D-02-0.517D-02 Coeff: 0.588D-01 0.324D+00 0.636D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=3.17D-06 DE=-2.06D-10 OVMax= 3.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.10D+00 5.42D-01 7.25D-01 7.62D-01 CP: 7.61D-01 9.01D-01 1.03D+00 7.76D-01 E= -2465.51730973166 Delta-E= 0.000000000154 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.51730973182 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05 0.274D-03-0.104D-02-0.333D-02-0.109D-01-0.210D-01 Coeff-Com: -0.146D-01 0.110D+00 0.425D+00 0.515D+00 Coeff: -0.113D-05 0.274D-03-0.104D-02-0.333D-02-0.109D-01-0.210D-01 Coeff: -0.146D-01 0.110D+00 0.425D+00 0.515D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=1.15D-06 DE= 1.54D-10 OVMax= 1.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.66D-09 CP: 1.00D+00 1.10D+00 5.42D-01 7.25D-01 7.63D-01 CP: 7.63D-01 9.23D-01 1.06D+00 8.92D-01 5.95D-01 E= -2465.51730973164 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2465.51730973182 IErMin=11 ErrMin= 2.63D-08 ErrMax= 2.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-05 0.211D-03-0.370D-03-0.136D-02-0.526D-02-0.115D-01 Coeff-Com: -0.184D-01 0.124D-01 0.149D+00 0.305D+00 0.570D+00 Coeff: -0.584D-05 0.211D-03-0.370D-03-0.136D-02-0.526D-02-0.115D-01 Coeff: -0.184D-01 0.124D-01 0.149D+00 0.305D+00 0.570D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=4.76D-07 DE= 2.64D-11 OVMax= 4.70D-07 SCF Done: E(RB3LYP) = -2465.51730973 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0386 KE= 2.373854966852D+03 PE=-1.563280940957D+04 EE= 5.862046481171D+03 Leave Link 502 at Mon Dec 8 20:14:30 2025, MaxMem= 4026531840 cpu: 826.0 elap: 34.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:14:30 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= 19306 NPrTT= 120500 LenC2= 16178 LenP2D= 54088. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:14:30 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:14:30 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:14:41 2025, MaxMem= 4026531840 cpu: 251.6 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.20452873D+00-2.73276080D-01 1.06841559D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001170437 0.000573361 0.000587222 2 8 -0.000098498 -0.000042310 0.000094368 3 8 0.000847230 0.000153696 -0.001051002 4 8 0.000313329 -0.000353265 -0.000184378 5 6 0.000406547 0.000248294 0.000307224 6 1 -0.000140586 -0.000046073 0.000035080 7 1 0.000051868 0.000085247 0.000009496 8 6 -0.000230996 -0.001157693 -0.000527824 9 1 0.000156047 0.000060580 0.000112133 10 8 -0.000611664 -0.000516048 -0.000632364 11 6 0.001477750 0.001497695 0.002191997 12 1 0.000085028 0.000151341 0.000010924 13 7 -0.001762559 -0.001332045 -0.002511373 14 6 -0.000836877 -0.000535963 -0.000115104 15 1 -0.000070131 -0.000129739 -0.000027140 16 7 -0.000255139 -0.000145803 -0.000470602 17 6 0.000219755 0.000026515 0.000388718 18 6 -0.000182104 0.000070730 -0.000052069 19 8 -0.000077924 0.000084449 -0.000025121 20 7 0.000027802 -0.000140001 0.000036558 21 1 0.000018533 0.000044443 0.000034343 22 6 -0.000033035 0.000278275 0.000056692 23 7 -0.000099786 -0.000210927 -0.000031092 24 1 0.000097829 -0.000049259 0.000109639 25 1 0.000069442 0.000005211 -0.000071834 26 7 -0.000085120 -0.000094080 -0.000109035 27 6 0.000766308 0.000527147 0.000566783 28 6 -0.000090245 0.000005470 -0.001790006 29 1 0.000079718 0.000111066 0.000102894 30 6 0.000442161 0.000873900 0.001890730 31 1 -0.000037845 -0.000152988 0.000105535 32 1 -0.000040563 -0.000112226 -0.000018899 33 8 -0.000218550 0.000360195 -0.000276721 34 78 0.000001479 0.000362291 0.000774655 35 7 0.000195416 -0.000394682 -0.000854344 36 7 -0.000082537 -0.000303873 -0.000046658 37 7 -0.000567763 -0.000322102 0.000162965 38 1 -0.000075036 0.000045387 0.000065605 39 1 -0.000210336 0.000053430 0.000231107 40 1 0.000065858 -0.000006956 0.000083018 41 1 0.000009351 0.000020139 -0.000045382 42 1 0.000113135 0.000086247 -0.000046392 43 1 -0.000029842 -0.000001340 0.000019394 44 1 0.000202739 0.000272597 0.000106494 45 1 0.000118022 0.000050870 -0.000000690 46 1 -0.000366679 0.000710956 0.001061696 47 15 -0.000386664 0.000483340 -0.000058757 48 8 0.000139062 -0.000278898 0.000115107 49 8 0.000130339 0.000051969 -0.000247707 50 8 -0.000329523 -0.001065761 0.000550086 51 6 0.000381230 0.000323488 -0.000396804 52 1 0.000046468 -0.000045034 -0.000096212 53 1 -0.000177763 0.000068381 -0.000048651 54 1 -0.000050124 0.000021959 0.000025504 55 8 -0.000596899 -0.000268730 0.000063800 56 6 0.000075742 -0.000084668 -0.000122663 57 1 -0.000020173 0.000064328 -0.000070839 58 1 0.000025398 0.000048977 0.000094141 59 1 0.000030938 -0.000031507 -0.000064249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511373 RMS 0.000510606 Leave Link 716 at Mon Dec 8 20:14:41 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 0.007553534 RMS 0.001174594 Search for a local minimum. Step number 91 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11746D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 87 88 89 90 91 DE= -1.10D-04 DEPred=-9.30D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.9666D-01 4.1953D-01 Trust test= 1.18D+00 RLast= 1.40D-01 DXMaxT set to 4.20D-01 ITU= 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 ITU= -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00145 0.00188 0.00275 0.00420 Eigenvalues --- 0.00655 0.00810 0.00960 0.01053 0.01309 Eigenvalues --- 0.01415 0.01603 0.01653 0.01677 0.01716 Eigenvalues --- 0.01889 0.01984 0.02055 0.02143 0.02199 Eigenvalues --- 0.02406 0.02466 0.02674 0.02870 0.02953 Eigenvalues --- 0.03102 0.03308 0.03424 0.03538 0.03701 Eigenvalues --- 0.03808 0.04014 0.04059 0.04306 0.04360 Eigenvalues --- 0.05025 0.05145 0.05375 0.05603 0.05884 Eigenvalues --- 0.06024 0.06074 0.06317 0.06654 0.06908 Eigenvalues --- 0.07252 0.07463 0.07830 0.08580 0.09301 Eigenvalues --- 0.09941 0.09951 0.10213 0.10338 0.10431 Eigenvalues --- 0.10908 0.11786 0.12030 0.12206 0.12659 Eigenvalues --- 0.13192 0.13398 0.14352 0.14529 0.15095 Eigenvalues --- 0.15170 0.15541 0.15671 0.15704 0.15808 Eigenvalues --- 0.15843 0.15903 0.15935 0.15982 0.15997 Eigenvalues --- 0.16014 0.16111 0.16231 0.16335 0.16376 Eigenvalues --- 0.16480 0.16823 0.17118 0.17256 0.17374 Eigenvalues --- 0.17870 0.18699 0.19511 0.20258 0.21125 Eigenvalues --- 0.21671 0.21903 0.22090 0.22476 0.23572 Eigenvalues --- 0.23980 0.24203 0.24353 0.24921 0.24971 Eigenvalues --- 0.25072 0.25187 0.25854 0.26089 0.26347 Eigenvalues --- 0.27993 0.28531 0.29141 0.30075 0.31369 Eigenvalues --- 0.31989 0.32437 0.33164 0.33605 0.34007 Eigenvalues --- 0.34165 0.34281 0.34314 0.34326 0.34382 Eigenvalues --- 0.34453 0.34460 0.34572 0.34635 0.34688 Eigenvalues --- 0.34882 0.35043 0.35245 0.35679 0.36294 Eigenvalues --- 0.36842 0.37198 0.38125 0.40025 0.41190 Eigenvalues --- 0.42216 0.42514 0.42825 0.43270 0.43307 Eigenvalues --- 0.43432 0.43496 0.43723 0.43885 0.43974 Eigenvalues --- 0.44300 0.44369 0.44817 0.46015 0.47731 Eigenvalues --- 0.48533 0.49455 0.50253 0.52053 0.53530 Eigenvalues --- 0.54491 0.56430 0.58427 0.60930 0.62832 Eigenvalues --- 0.65237 0.66655 0.66949 0.71036 0.80849 Eigenvalues --- 0.89592 1.05598 1.88272 2.56139 4.53722 Eigenvalues --- 33.64001 RFO step: Lambda=-2.27880150D-04 EMin= 1.14509103D-03 Quartic linear search produced a step of 0.26312. Iteration 1 RMS(Cart)= 0.03351909 RMS(Int)= 0.00097523 Iteration 2 RMS(Cart)= 0.00131075 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00001787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001787 ITry= 1 IFail=0 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 4.20D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00013 0.00007 0.00040 0.00047 2.81065 R2 2.87822 -0.00094 -0.00008 -0.00220 -0.00228 2.87594 R3 3.17879 -0.00027 0.00008 0.00052 0.00060 3.17939 R4 3.13309 0.00053 0.00003 0.00433 0.00436 3.13745 R5 2.70747 -0.00121 0.00013 0.00294 0.00308 2.71054 R6 2.06690 -0.00003 -0.00003 -0.00080 -0.00082 2.06608 R7 2.07261 0.00006 -0.00002 -0.00019 -0.00021 2.07241 R8 2.88402 0.00069 -0.00005 0.00111 0.00106 2.88508 R9 2.07678 0.00005 -0.00000 -0.00036 -0.00036 2.07641 R10 2.78567 0.00129 -0.00050 -0.00190 -0.00240 2.78328 R11 2.90679 0.00047 -0.00078 -0.00077 -0.00155 2.90524 R12 2.65485 0.00164 -0.00046 -0.00214 -0.00260 2.65225 R13 2.06267 0.00000 0.00004 0.00025 0.00029 2.06296 R14 2.86306 0.00162 0.00052 0.00371 0.00423 2.86729 R15 2.88827 0.00002 -0.00024 -0.00112 -0.00136 2.88691 R16 2.56213 0.00166 -0.00008 -0.00122 -0.00130 2.56083 R17 2.60461 -0.00011 -0.00002 0.00036 0.00033 2.60493 R18 2.04650 0.00001 -0.00005 -0.00038 -0.00044 2.04607 R19 2.49938 0.00247 0.00032 0.00130 0.00163 2.50101 R20 2.61881 -0.00103 -0.00013 -0.00060 -0.00071 2.61809 R21 3.89739 -0.00013 -0.00020 0.00031 0.00011 3.89750 R22 2.68910 0.00028 0.00010 0.00063 0.00074 2.68983 R23 2.64203 -0.00146 -0.00024 -0.00050 -0.00075 2.64129 R24 2.33624 -0.00005 -0.00002 -0.00018 -0.00020 2.33603 R25 2.67637 -0.00030 -0.00005 -0.00021 -0.00026 2.67610 R26 1.91694 0.00001 0.00001 0.00009 0.00010 1.91704 R27 2.60778 -0.00027 -0.00003 -0.00056 -0.00058 2.60720 R28 2.58254 -0.00024 0.00048 0.00262 0.00310 2.58564 R29 2.48450 -0.00010 -0.00012 -0.00009 -0.00021 2.48429 R30 1.91159 -0.00010 0.00015 0.00052 0.00067 1.91227 R31 1.90966 -0.00009 0.00020 0.00081 0.00100 1.91066 R32 2.55403 0.00016 0.00008 0.00033 0.00041 2.55445 R33 2.05747 -0.00004 0.00047 0.00141 0.00188 2.05935 R34 2.90581 -0.00027 0.00051 0.00367 0.00419 2.91000 R35 2.63574 -0.00060 -0.00016 -0.00061 -0.00077 2.63497 R36 2.06440 0.00004 -0.00022 -0.00075 -0.00097 2.06343 R37 2.07170 -0.00009 0.00011 0.00021 0.00032 2.07202 R38 3.21371 -0.00000 0.00051 0.00453 0.00504 3.21875 R39 3.92184 0.00043 -0.00105 -0.00112 -0.00217 3.91968 R40 3.99664 0.00007 -0.00034 -0.00161 -0.00195 3.99468 R41 3.94752 -0.00010 0.00085 0.00237 0.00322 3.95075 R42 2.00188 0.00030 0.00065 0.00084 0.00149 2.00337 R43 1.93112 0.00003 -0.00013 -0.00053 -0.00066 1.93046 R44 1.95793 -0.00125 0.00056 -0.00506 -0.00450 1.95343 R45 1.92721 -0.00004 0.00006 0.00014 0.00020 1.92741 R46 1.95647 -0.00003 -0.00002 0.00042 0.00040 1.95687 R47 1.92973 -0.00001 0.00000 -0.00003 -0.00003 1.92970 R48 1.92694 -0.00000 -0.00000 0.00011 0.00011 1.92706 R49 2.00765 -0.00031 0.00010 -0.00135 -0.00125 2.00641 R50 1.92904 0.00011 -0.00017 -0.00049 -0.00066 1.92838 R51 2.82482 0.00025 -0.00003 0.00060 0.00058 2.82540 R52 2.88512 -0.00023 0.00007 -0.00077 -0.00070 2.88442 R53 3.08351 -0.00058 -0.00064 -0.00389 -0.00453 3.07897 R54 2.69531 0.00017 0.00008 0.00089 0.00098 2.69629 R55 2.07268 0.00001 0.00009 0.00063 0.00073 2.07341 R56 2.07225 -0.00007 -0.00014 -0.00093 -0.00107 2.07118 R57 2.06587 -0.00005 0.00008 -0.00001 0.00007 2.06594 R58 2.70392 0.00012 0.00016 0.00059 0.00075 2.70466 R59 2.06700 0.00001 -0.00009 -0.00035 -0.00044 2.06655 R60 2.06843 -0.00006 0.00012 -0.00037 -0.00025 2.06818 R61 2.07485 -0.00003 0.00011 0.00054 0.00066 2.07551 A1 2.17827 -0.00069 -0.00018 0.00291 0.00273 2.18100 A2 1.92269 -0.00029 0.00031 0.00179 0.00211 1.92479 A3 1.94916 -0.00003 0.00041 -0.00495 -0.00454 1.94462 A4 1.80861 0.00025 -0.00096 -0.00152 -0.00247 1.80614 A5 1.81226 0.00051 0.00105 -0.00192 -0.00088 1.81139 A6 1.73896 0.00055 -0.00088 0.00430 0.00342 1.74238 A7 2.14422 -0.00496 -0.00076 0.00618 0.00542 2.14965 A8 1.91905 -0.00222 0.00001 0.00036 0.00037 1.91942 A9 1.90123 -0.00222 -0.00165 -0.00092 -0.00257 1.89866 A10 1.94773 0.00715 0.00040 -0.00069 -0.00030 1.94743 A11 1.89832 0.00070 0.00016 -0.00020 -0.00004 1.89827 A12 1.93224 -0.00155 0.00073 0.00291 0.00364 1.93588 A13 1.86365 -0.00198 0.00031 -0.00156 -0.00126 1.86239 A14 1.86343 -0.00223 -0.00002 -0.00183 -0.00185 1.86158 A15 1.94861 0.00250 0.00061 0.00516 0.00577 1.95439 A16 2.06583 0.00105 -0.00129 -0.00267 -0.00397 2.06186 A17 1.88031 -0.00030 -0.00021 -0.00153 -0.00174 1.87857 A18 1.90878 0.00025 0.00099 0.00050 0.00149 1.91027 A19 1.79007 -0.00128 0.00001 0.00048 0.00049 1.79057 A20 1.92282 0.00098 -0.00005 0.00057 0.00052 1.92334 A21 1.92575 -0.00067 -0.00008 0.00020 0.00012 1.92587 A22 1.89496 0.00431 -0.00011 -0.00059 -0.00070 1.89426 A23 1.85133 -0.00116 0.00014 0.00161 0.00174 1.85306 A24 1.85991 -0.00261 0.00003 -0.00066 -0.00063 1.85929 A25 2.03892 0.00080 -0.00005 0.00237 0.00232 2.04124 A26 1.88930 -0.00022 0.00006 -0.00320 -0.00314 1.88616 A27 2.11052 0.00755 0.00023 -0.00226 -0.00202 2.10850 A28 2.28573 -0.00722 -0.00038 0.00179 0.00141 2.28713 A29 1.86618 -0.00046 0.00009 0.00015 0.00023 1.86641 A30 2.14649 0.00077 -0.00062 -0.00066 -0.00130 2.14519 A31 1.96157 -0.00137 -0.00007 -0.00051 -0.00057 1.96100 A32 2.17508 0.00059 0.00068 0.00112 0.00179 2.17687 A33 1.84669 0.00049 -0.00015 0.00043 0.00025 1.84693 A34 2.01217 0.00388 0.00072 0.00547 0.00610 2.01827 A35 2.42381 -0.00438 -0.00066 -0.00639 -0.00714 2.41667 A36 2.28787 -0.00024 -0.00034 -0.00020 -0.00056 2.28731 A37 1.89812 0.00009 0.00024 -0.00046 -0.00021 1.89791 A38 2.09006 0.00018 0.00012 0.00109 0.00120 2.09126 A39 2.25780 0.00005 -0.00021 -0.00036 -0.00057 2.25723 A40 1.92505 0.00012 0.00000 -0.00041 -0.00040 1.92465 A41 2.09972 -0.00018 0.00020 0.00071 0.00091 2.10062 A42 1.99418 0.00013 0.00018 0.00098 0.00115 1.99533 A43 2.18912 -0.00022 -0.00011 -0.00037 -0.00049 2.18864 A44 2.09986 0.00009 -0.00006 -0.00057 -0.00065 2.09922 A45 2.04204 0.00004 -0.00016 -0.00145 -0.00161 2.04044 A46 2.15432 -0.00016 0.00014 0.00094 0.00108 2.15540 A47 2.08637 0.00012 0.00001 0.00048 0.00049 2.08685 A48 1.99710 -0.00007 -0.00037 -0.00391 -0.00438 1.99272 A49 2.08980 0.00004 -0.00057 -0.00452 -0.00519 2.08460 A50 2.01574 0.00004 -0.00067 -0.00473 -0.00552 2.01022 A51 1.98141 0.00032 -0.00003 -0.00018 -0.00020 1.98121 A52 1.85135 0.00123 -0.00007 0.00035 0.00027 1.85162 A53 2.21442 -0.00101 0.00012 0.00033 0.00045 2.21487 A54 2.21719 -0.00023 -0.00005 -0.00079 -0.00083 2.21636 A55 1.89787 0.00035 -0.00015 -0.00044 -0.00059 1.89728 A56 1.75419 0.00049 -0.00002 -0.00072 -0.00074 1.75344 A57 2.02189 -0.00049 -0.00085 -0.00068 -0.00153 2.02036 A58 1.87517 0.00099 0.00021 -0.00150 -0.00129 1.87388 A59 1.88015 -0.00014 0.00096 0.00237 0.00333 1.88348 A60 2.02615 -0.00100 -0.00018 0.00061 0.00043 2.02658 A61 1.72640 0.00073 -0.00062 -0.00012 -0.00074 1.72566 A62 1.98594 -0.00077 0.00040 0.00213 0.00253 1.98847 A63 1.92123 0.00024 0.00002 -0.00101 -0.00099 1.92024 A64 1.98379 0.00142 -0.00045 0.00043 -0.00003 1.98376 A65 1.93800 -0.00190 0.00021 -0.00223 -0.00202 1.93599 A66 1.90341 0.00022 0.00037 0.00059 0.00096 1.90437 A67 1.99811 -0.00154 0.00007 -0.00416 -0.00409 1.99402 A68 1.62402 -0.00014 0.00010 0.00017 0.00026 1.62428 A69 1.52079 -0.00019 -0.00043 -0.00264 -0.00307 1.51773 A70 1.46069 0.00136 -0.00030 -0.00091 -0.00122 1.45947 A71 1.69650 -0.00100 0.00081 0.00318 0.00400 1.70050 A72 2.11002 0.00009 -0.00024 -0.00208 -0.00233 2.10770 A73 1.91375 0.00005 0.00021 0.00338 0.00359 1.91735 A74 1.85540 0.00053 -0.00111 0.00014 -0.00097 1.85442 A75 1.80104 -0.00010 0.00050 0.00296 0.00346 1.80450 A76 1.89809 -0.00036 0.00063 -0.00474 -0.00413 1.89396 A77 1.87488 -0.00029 0.00011 0.00063 0.00074 1.87562 A78 1.99859 0.00001 -0.00001 0.00176 0.00175 2.00034 A79 1.84889 -0.00016 -0.00032 -0.00109 -0.00141 1.84748 A80 1.94739 0.00005 0.00004 -0.00328 -0.00323 1.94416 A81 1.88328 0.00012 -0.00012 0.00048 0.00036 1.88364 A82 1.88134 -0.00008 0.00007 0.00059 0.00066 1.88200 A83 1.90155 0.00007 0.00035 0.00169 0.00204 1.90359 A84 2.02241 -0.00007 0.00001 -0.00395 -0.00395 2.01846 A85 1.72421 -0.00015 -0.00090 -0.00612 -0.00703 1.71718 A86 2.02506 0.00013 0.00061 0.00661 0.00722 2.03229 A87 1.89775 0.00005 0.00016 -0.00147 -0.00134 1.89641 A88 1.87340 0.00010 -0.00032 0.00043 0.00011 1.87352 A89 1.91176 -0.00009 0.00044 0.00413 0.00458 1.91635 A90 1.90642 0.00005 -0.00046 -0.00162 -0.00208 1.90434 A91 1.84453 -0.00008 0.00025 0.00025 0.00050 1.84502 A92 1.70407 0.00009 -0.00011 0.00233 0.00221 1.70628 A93 2.11692 -0.00013 -0.00039 -0.00073 -0.00112 2.11580 A94 1.96545 -0.00002 0.00029 0.00080 0.00109 1.96654 A95 1.87783 0.00013 0.00045 -0.00040 0.00005 1.87788 A96 2.10174 0.00006 -0.00027 0.00239 0.00212 2.10386 A97 1.90262 0.00005 0.00091 0.00561 0.00653 1.90914 A98 1.89674 -0.00022 -0.00083 -0.00643 -0.00726 1.88948 A99 1.93829 0.00000 -0.00022 -0.00033 -0.00056 1.93773 A100 1.89933 0.00007 0.00009 0.00067 0.00077 1.90011 A101 1.91511 -0.00003 -0.00041 -0.00260 -0.00302 1.91209 A102 1.91124 0.00012 0.00046 0.00309 0.00355 1.91479 A103 2.04606 -0.00010 0.00041 -0.00208 -0.00167 2.04439 A104 1.93137 0.00015 -0.00019 0.00005 -0.00014 1.93123 A105 1.86984 -0.00013 0.00059 -0.00447 -0.00388 1.86597 A106 1.93542 0.00006 -0.00060 0.00509 0.00449 1.93991 A107 1.91559 0.00004 0.00006 0.00343 0.00350 1.91908 A108 1.90671 -0.00010 0.00012 -0.00303 -0.00292 1.90379 A109 1.90448 -0.00001 0.00003 -0.00103 -0.00100 1.90348 A110 3.21729 -0.00118 0.00038 0.00054 0.00093 3.21822 A111 3.15719 0.00036 0.00051 0.00227 0.00278 3.15997 A112 2.87400 0.00046 0.00044 0.00078 0.00122 2.87522 A113 3.07268 -0.00021 -0.00072 0.00085 0.00013 3.07281 D1 0.09918 -0.00056 0.00296 -0.00408 -0.00111 0.09807 D2 2.46612 -0.00146 0.00222 -0.00021 0.00201 2.46813 D3 -1.95128 -0.00070 0.00282 -0.00132 0.00149 -1.94978 D4 -0.59664 -0.00008 0.00748 -0.00591 0.00157 -0.59507 D5 -2.98648 0.00043 0.00651 -0.00427 0.00223 -2.98425 D6 1.43388 -0.00013 0.00753 -0.00351 0.00402 1.43790 D7 0.44803 -0.00067 -0.00343 -0.02452 -0.02795 0.42008 D8 -1.63067 0.00115 -0.00263 -0.02393 -0.02656 -1.65723 D9 2.59919 0.00073 -0.00220 -0.02102 -0.02323 2.57596 D10 -3.11682 -0.00068 -0.00002 -0.00136 -0.00137 -3.11819 D11 -1.06595 -0.00102 0.00005 -0.00149 -0.00144 -1.06740 D12 1.00575 0.00012 -0.00040 0.00146 0.00105 1.00681 D13 -0.97317 0.00040 0.00080 0.00070 0.00150 -0.97167 D14 1.07769 0.00006 0.00086 0.00057 0.00143 1.07913 D15 -3.13379 0.00119 0.00042 0.00352 0.00393 -3.12986 D16 1.09055 -0.00078 0.00157 0.00112 0.00269 1.09324 D17 3.14141 -0.00112 0.00163 0.00098 0.00262 -3.13915 D18 -1.07007 0.00002 0.00119 0.00394 0.00512 -1.06495 D19 2.49355 0.00268 -0.00121 0.00414 0.00293 2.49649 D20 -1.74897 0.00119 -0.00102 0.00388 0.00286 -1.74610 D21 0.26404 0.00077 0.00001 0.00405 0.00406 0.26811 D22 -0.84835 -0.00191 -0.00019 -0.00828 -0.00847 -0.85682 D23 -2.81413 -0.00335 -0.00036 -0.00615 -0.00651 -2.82064 D24 1.27111 -0.00217 0.00037 -0.00599 -0.00562 1.26549 D25 -2.98631 0.00012 -0.00003 -0.00418 -0.00421 -2.99052 D26 1.33109 -0.00131 -0.00021 -0.00204 -0.00225 1.32884 D27 -0.86685 -0.00014 0.00052 -0.00189 -0.00136 -0.86821 D28 1.30459 0.00098 -0.00020 -0.00288 -0.00307 1.30152 D29 -0.66119 -0.00046 -0.00037 -0.00074 -0.00112 -0.66230 D30 -2.85913 0.00072 0.00036 -0.00059 -0.00023 -2.85936 D31 2.47510 -0.00122 0.00049 -0.00029 0.00020 2.47529 D32 -1.77577 -0.00224 0.00042 -0.00132 -0.00090 -1.77667 D33 0.25130 -0.00100 0.00051 -0.00449 -0.00398 0.24731 D34 0.45402 0.00121 -0.00186 -0.01496 -0.01680 0.43722 D35 -2.93542 0.00064 -0.00217 -0.01693 -0.01910 -2.95452 D36 2.52828 0.00126 -0.00199 -0.01539 -0.01737 2.51091 D37 -0.86116 0.00068 -0.00230 -0.01736 -0.01966 -0.88082 D38 -1.54839 0.00046 -0.00199 -0.01487 -0.01685 -1.56524 D39 1.34536 -0.00012 -0.00230 -0.01684 -0.01915 1.32621 D40 -0.65549 0.00053 -0.00047 0.00409 0.00361 -0.65187 D41 -2.76509 -0.00125 0.00026 0.00270 0.00297 -2.76212 D42 1.37565 -0.00116 -0.00053 0.00117 0.00064 1.37630 D43 -2.80980 0.00179 -0.00044 0.00093 0.00048 -2.80932 D44 1.36378 0.00001 0.00029 -0.00045 -0.00017 1.36361 D45 -0.77867 0.00010 -0.00050 -0.00199 -0.00249 -0.78116 D46 1.37540 0.00483 -0.00050 0.00267 0.00217 1.37757 D47 -0.73420 0.00306 0.00023 0.00129 0.00152 -0.73268 D48 -2.87665 0.00314 -0.00056 -0.00024 -0.00080 -2.87745 D49 -0.20292 -0.00113 0.00139 0.00921 0.01062 -0.19230 D50 2.92954 -0.00191 -0.00026 0.00366 0.00340 2.93294 D51 3.13354 0.00053 0.00170 0.01045 0.01218 -3.13747 D52 -0.01719 -0.00025 0.00005 0.00490 0.00496 -0.01223 D53 -2.92829 -0.00055 0.00068 -0.00365 -0.00297 -2.93126 D54 0.23474 -0.00032 0.00054 0.00149 0.00203 0.23678 D55 -0.00848 -0.00001 0.00043 -0.00572 -0.00531 -0.01379 D56 -3.12864 0.00022 0.00029 -0.00059 -0.00030 -3.12894 D57 0.03537 0.00043 -0.00051 -0.00186 -0.00238 0.03299 D58 -3.07810 0.00076 0.00264 0.01153 0.01430 -3.06380 D59 -3.11554 -0.00037 -0.00220 -0.00753 -0.00977 -3.12531 D60 0.05418 -0.00003 0.00095 0.00586 0.00691 0.06109 D61 2.97017 -0.00016 0.00086 0.00217 0.00302 2.97319 D62 -0.03971 -0.00044 0.00076 -0.00187 -0.00111 -0.04082 D63 -0.21009 -0.00036 -0.00344 -0.01587 -0.01925 -0.22934 D64 3.06322 -0.00064 -0.00355 -0.01991 -0.02338 3.03984 D65 0.92116 0.00021 0.00024 0.00167 0.00193 0.92309 D66 -2.29064 -0.00010 -0.00058 0.00189 0.00133 -2.28931 D67 -2.17929 0.00049 0.00484 0.02096 0.02582 -2.15347 D68 0.89210 0.00018 0.00401 0.02118 0.02522 0.91731 D69 -2.02509 -0.00009 -0.00206 0.00842 0.00636 -2.01874 D70 -0.07457 0.00003 -0.00226 0.00252 0.00027 -0.07430 D71 1.91557 0.00024 -0.00229 0.00542 0.00313 1.91870 D72 1.05911 0.00017 0.00381 0.03319 0.03698 1.09609 D73 3.00964 0.00030 0.00361 0.02729 0.03089 3.04053 D74 -1.28341 0.00050 0.00358 0.03019 0.03375 -1.24966 D75 -0.03653 -0.00021 0.00022 -0.00368 -0.00345 -0.03998 D76 -3.13955 -0.00024 0.00049 -0.00201 -0.00152 -3.14107 D77 2.96133 0.00008 0.00033 0.00062 0.00095 2.96228 D78 -0.14169 0.00005 0.00060 0.00229 0.00288 -0.13881 D79 0.02983 0.00029 -0.00073 0.00476 0.00403 0.03385 D80 -3.13325 0.00005 -0.00059 -0.00037 -0.00097 -3.13422 D81 -2.99750 0.00009 -0.00078 0.00135 0.00058 -2.99692 D82 0.12261 -0.00015 -0.00064 -0.00378 -0.00441 0.11820 D83 -3.06262 0.00000 0.00090 0.00650 0.00740 -3.05522 D84 0.08529 -0.00003 -0.00031 -0.00072 -0.00102 0.08426 D85 0.11351 -0.00003 0.00115 0.00802 0.00917 0.12268 D86 -3.02177 -0.00007 -0.00006 0.00080 0.00075 -3.02102 D87 -3.09495 -0.00003 0.00026 0.00085 0.00111 -3.09384 D88 0.01407 -0.00001 -0.00007 -0.00008 -0.00015 0.01392 D89 0.05331 -0.00007 -0.00101 -0.00678 -0.00779 0.04552 D90 -3.12085 -0.00005 -0.00135 -0.00771 -0.00905 -3.12989 D91 -2.98122 -0.00007 -0.00134 -0.00615 -0.00752 -2.98875 D92 -0.47671 -0.00004 -0.00410 -0.02834 -0.03240 -0.50912 D93 0.19161 -0.00009 -0.00102 -0.00527 -0.00633 0.18528 D94 2.69612 -0.00006 -0.00379 -0.02746 -0.03121 2.66491 D95 -0.05266 -0.00004 0.00013 -0.00085 -0.00072 -0.05338 D96 3.05559 -0.00002 -0.00022 -0.00183 -0.00205 3.05353 D97 3.10041 -0.00014 0.00039 -0.00333 -0.00295 3.09746 D98 -0.01537 0.00012 0.00023 0.00283 0.00306 -0.01231 D99 0.78966 0.00084 0.00045 -0.00231 -0.00187 0.78779 D100 2.90084 0.00100 0.00034 0.00031 0.00066 2.90150 D101 -1.22858 0.00088 0.00065 -0.00031 0.00034 -1.22824 D102 -1.19348 -0.00009 0.00054 -0.00101 -0.00047 -1.19395 D103 0.91770 0.00008 0.00044 0.00161 0.00205 0.91976 D104 3.07147 -0.00005 0.00075 0.00098 0.00173 3.07320 D105 2.98474 -0.00000 -0.00075 -0.00334 -0.00409 2.98065 D106 -1.18727 0.00016 -0.00085 -0.00072 -0.00156 -1.18883 D107 0.96650 0.00004 -0.00054 -0.00134 -0.00189 0.96461 D108 -1.97113 0.00012 0.00071 0.01646 0.01717 -1.95396 D109 0.15778 0.00013 0.00069 0.01725 0.01793 0.17572 D110 2.26008 0.00065 0.00157 0.01750 0.01908 2.27916 D111 1.76776 -0.00005 -0.00450 -0.02559 -0.03009 1.73767 D112 -0.53628 0.00014 -0.00387 -0.02373 -0.02760 -0.56388 D113 -2.46931 -0.00001 -0.00438 -0.02417 -0.02855 -2.49787 D114 0.34234 -0.00023 0.00260 0.00353 0.00613 0.34847 D115 2.43219 -0.00025 0.00329 0.00909 0.01238 2.44457 D116 -1.82936 -0.00028 0.00293 0.01160 0.01452 -1.81484 D117 -3.07133 0.00030 0.00297 0.00435 0.00733 -3.06400 D118 -0.98148 0.00028 0.00367 0.00992 0.01359 -0.96789 D119 1.04015 0.00025 0.00331 0.01242 0.01573 1.05588 D120 -2.54897 0.00013 0.00274 -0.00206 0.00068 -2.54830 D121 -0.49737 0.00010 0.00215 -0.00105 0.00111 -0.49626 D122 1.57166 0.00002 0.00230 -0.00226 0.00004 1.57170 D123 -0.48792 -0.00002 0.00310 0.00353 0.00662 -0.48129 D124 1.56369 -0.00005 0.00251 0.00454 0.00705 1.57074 D125 -2.65047 -0.00013 0.00266 0.00333 0.00599 -2.64448 D126 1.53925 0.00005 0.00297 0.00698 0.00995 1.54920 D127 -2.69233 0.00002 0.00239 0.00799 0.01038 -2.68195 D128 -0.62330 -0.00007 0.00253 0.00678 0.00931 -0.61399 D129 -2.93000 0.00020 -0.00027 -0.00541 -0.00568 -2.93567 D130 -0.85678 0.00024 -0.00064 -0.00454 -0.00518 -0.86196 D131 1.21021 0.00025 -0.00039 -0.00493 -0.00532 1.20489 D132 0.47919 -0.00026 -0.00071 -0.00619 -0.00690 0.47229 D133 2.55240 -0.00021 -0.00108 -0.00532 -0.00640 2.54600 D134 -1.66379 -0.00020 -0.00083 -0.00571 -0.00654 -1.67033 D135 -3.05885 -0.00023 -0.00222 0.00749 0.00527 -3.05358 D136 -1.03669 -0.00029 -0.00258 0.00039 -0.00217 -1.03886 D137 1.00319 -0.00043 -0.00236 0.00425 0.00190 1.00509 D138 0.15165 -0.00002 -0.00151 0.00664 0.00513 0.15679 D139 2.17381 -0.00009 -0.00186 -0.00046 -0.00230 2.17151 D140 -2.06949 -0.00023 -0.00164 0.00340 0.00177 -2.06772 D141 -1.89799 0.00032 0.00188 0.05664 0.05852 -1.83947 D142 0.10164 0.00042 0.00140 0.05628 0.05768 0.15932 D143 2.47954 0.00034 0.00154 0.05559 0.05713 2.53667 D144 2.08076 -0.00015 -0.01264 -0.11206 -0.12469 1.95607 D145 -2.13472 -0.00016 -0.01249 -0.11175 -0.12425 -2.25897 D146 -0.03129 -0.00015 -0.01259 -0.11229 -0.12487 -0.15616 D147 0.83491 0.00004 -0.00854 0.07165 0.06311 0.89802 D148 2.92268 0.00009 -0.00821 0.07311 0.06490 2.98758 D149 -1.28389 0.00002 -0.00815 0.07202 0.06387 -1.22003 Item Value Threshold Converged? Maximum Force 0.007554 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.280910 0.001800 NO RMS Displacement 0.033544 0.001200 NO Predicted change in Energy=-1.278757D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:14:41 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.095111 14.397716 -1.413150 2 8 0 20.989538 14.156209 -2.576690 3 8 0 20.213940 13.705045 -0.063255 4 8 0 20.083856 16.032492 -1.015594 5 6 0 20.751278 17.034322 -1.795509 6 1 0 20.870748 16.687621 -2.825498 7 1 0 21.744412 17.212738 -1.365929 8 6 0 20.008246 18.367314 -1.751786 9 1 0 20.570986 19.062732 -2.389798 10 8 0 18.646942 18.257918 -2.303296 11 6 0 17.761849 19.066167 -1.573103 12 1 0 17.036066 19.533904 -2.241090 13 7 0 16.970734 18.182443 -0.626859 14 6 0 17.470050 16.995323 -0.205183 15 1 0 18.350630 16.539646 -0.640203 16 7 0 16.773290 16.483552 0.796921 17 6 0 15.729388 17.366472 1.020867 18 6 0 14.570001 17.255052 1.839078 19 8 0 14.189532 16.305877 2.533657 20 7 0 13.784987 18.429545 1.740325 21 1 0 12.982323 18.449009 2.360384 22 6 0 14.037986 19.491334 0.896474 23 7 0 13.196316 20.566497 0.984551 24 1 0 13.330319 21.258267 0.258260 25 1 0 12.237335 20.424660 1.271817 26 7 0 15.050867 19.527281 0.059197 27 6 0 15.862874 18.450283 0.148442 28 6 0 19.762858 19.015865 -0.379661 29 1 0 19.343759 18.266333 0.291261 30 6 0 18.632203 19.999610 -0.733458 31 1 0 18.123185 20.414311 0.139017 32 1 0 19.008266 20.821595 -1.354066 33 8 0 20.884258 19.566663 0.239478 34 78 0 17.528261 14.746547 1.613377 35 7 0 19.406055 15.573678 1.916795 36 7 0 15.577466 13.950779 1.441015 37 7 0 18.531848 12.938273 1.919566 38 1 0 17.973753 12.095437 1.785195 39 1 0 19.231365 13.012796 1.124317 40 1 0 19.026299 12.837533 2.806527 41 1 0 15.432382 13.070889 1.936010 42 1 0 14.945660 14.658188 1.856612 43 1 0 15.319265 13.806006 0.463708 44 1 0 19.537016 16.625282 1.946362 45 1 0 19.780938 15.263250 2.814945 46 1 0 20.015267 15.187692 1.176230 47 15 0 21.382933 18.742979 1.644493 48 8 0 22.528225 17.844046 1.304414 49 8 0 20.106721 18.193967 2.276693 50 8 0 21.841623 20.044123 2.511279 51 6 0 23.224890 20.336995 2.702575 52 1 0 23.480233 21.257632 2.163060 53 1 0 23.397737 20.494170 3.773407 54 1 0 23.852654 19.516806 2.344259 55 8 0 18.499066 14.194621 -1.822873 56 6 0 18.112481 14.570790 -3.148587 57 1 0 18.769096 14.104874 -3.888642 58 1 0 17.084174 14.224179 -3.290798 59 1 0 18.144355 15.661186 -3.276285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032827 0.0904512 0.0692144 Leave Link 202 at Mon Dec 8 20:14:41 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4934.8719518044 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:14:41 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= 19306 NPrTT= 120500 LenC2= 16191 LenP2D= 54152. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.50D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 569 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:14:42 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:14:42 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.003056 -0.010227 -0.132196 Rot= 0.999999 -0.000976 0.001029 -0.000095 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30545207767 Leave Link 401 at Mon Dec 8 20:14:43 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51175784780 DIIS: error= 2.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51175784780 IErMin= 1 ErrMin= 2.76D-03 ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.287 Goal= None Shift= 0.000 GapD= 1.287 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.66D-04 MaxDP=1.18D-02 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 E= -2465.51734314514 Delta-E= -0.005585297344 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51734314514 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: -0.703D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.700D-01 0.107D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=1.74D-03 DE=-5.59D-03 OVMax= 2.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 1.09D+00 E= -2465.51737479761 Delta-E= -0.000031652473 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51737479761 IErMin= 3 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 3.91D-05 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.479D-01 0.632D+00 0.416D+00 Coeff-En: 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.200D-01 0.366D+00 0.654D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=1.66D-03 DE=-3.17D-05 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 1.10D+00 2.86D-01 E= -2465.51738199469 Delta-E= -0.000007197078 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51738199469 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 3.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.116D-01 0.130D+00 0.454D+00 0.428D+00 Coeff-En: 0.000D+00 0.000D+00 0.459D+00 0.541D+00 Coeff: -0.116D-01 0.130D+00 0.454D+00 0.428D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=8.79D-04 DE=-7.20D-06 OVMax= 9.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.10D+00 6.10D-01 5.06D-01 E= -2465.51741246009 Delta-E= -0.000030465396 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51741246009 IErMin= 5 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 3.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.268D-01 0.229D+00 0.245D+00 0.502D+00 Coeff: -0.303D-02 0.268D-01 0.229D+00 0.245D+00 0.502D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=9.47D-05 DE=-3.05D-05 OVMax= 1.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.11D+00 6.18D-01 5.36D-01 6.38D-01 E= -2465.51741275537 Delta-E= -0.000000295284 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51741275537 IErMin= 6 ErrMin= 8.55D-06 ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04-0.523D-02 0.616D-01 0.751D-01 0.290D+00 0.578D+00 Coeff: 0.369D-04-0.523D-02 0.616D-01 0.751D-01 0.290D+00 0.578D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=3.24D-05 DE=-2.95D-07 OVMax= 4.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.11D+00 6.21D-01 5.40D-01 6.95D-01 CP: 6.76D-01 E= -2465.51741279008 Delta-E= -0.000000034707 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51741279008 IErMin= 7 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.511D-02 0.195D-01 0.262D-01 0.134D+00 0.334D+00 Coeff-Com: 0.491D+00 Coeff: 0.235D-03-0.511D-02 0.195D-01 0.262D-01 0.134D+00 0.334D+00 Coeff: 0.491D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=8.08D-06 DE=-3.47D-08 OVMax= 9.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.11D+00 6.22D-01 5.42D-01 7.00D-01 CP: 7.13D-01 7.18D-01 E= -2465.51741279345 Delta-E= -0.000000003375 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51741279345 IErMin= 8 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 4.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.218D-02 0.307D-02 0.502D-02 0.363D-01 0.107D+00 Coeff-Com: 0.263D+00 0.588D+00 Coeff: 0.123D-03-0.218D-02 0.307D-02 0.502D-02 0.363D-01 0.107D+00 Coeff: 0.263D+00 0.588D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=5.00D-06 DE=-3.38D-09 OVMax= 5.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.11D+00 6.22D-01 5.42D-01 7.06D-01 CP: 7.25D-01 8.01D-01 8.22D-01 E= -2465.51741279353 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51741279353 IErMin= 9 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04-0.541D-03-0.128D-02-0.116D-02 0.724D-03 0.120D-01 Coeff-Com: 0.820D-01 0.365D+00 0.544D+00 Coeff: 0.404D-04-0.541D-03-0.128D-02-0.116D-02 0.724D-03 0.120D-01 Coeff: 0.820D-01 0.365D+00 0.544D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.37D-06 DE=-8.09D-11 OVMax= 2.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.11D+00 6.22D-01 5.43D-01 7.07D-01 CP: 7.31D-01 8.25D-01 9.39D-01 7.69D-01 E= -2465.51741279383 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51741279383 IErMin=10 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 8.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-07 0.119D-03-0.138D-02-0.169D-02-0.677D-02-0.141D-01 Coeff-Com: -0.365D-02 0.101D+00 0.322D+00 0.604D+00 Coeff: 0.921D-07 0.119D-03-0.138D-02-0.169D-02-0.677D-02-0.141D-01 Coeff: -0.365D-02 0.101D+00 0.322D+00 0.604D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.73D-06 DE=-2.96D-10 OVMax= 1.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 1.00D+00 1.11D+00 6.22D-01 5.43D-01 7.07D-01 CP: 7.33D-01 8.43D-01 9.72D-01 8.99D-01 7.07D-01 E= -2465.51741279393 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51741279393 IErMin=11 ErrMin= 3.77D-08 ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-05 0.157D-03-0.651D-03-0.860D-03-0.431D-02-0.106D-01 Coeff-Com: -0.151D-01 0.663D-02 0.117D+00 0.382D+00 0.526D+00 Coeff: -0.588D-05 0.157D-03-0.651D-03-0.860D-03-0.431D-02-0.106D-01 Coeff: -0.151D-01 0.663D-02 0.117D+00 0.382D+00 0.526D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=5.15D-07 DE=-9.91D-11 OVMax= 5.15D-07 SCF Done: E(RB3LYP) = -2465.51741279 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0386 KE= 2.373843031558D+03 PE=-1.563978325156D+04 EE= 5.865550855403D+03 Leave Link 502 at Mon Dec 8 20:15:18 2025, MaxMem= 4026531840 cpu: 830.7 elap: 34.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:15:18 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= 19306 NPrTT= 120500 LenC2= 16191 LenP2D= 54152. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:15:19 2025, MaxMem= 4026531840 cpu: 9.6 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:15:19 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:15:29 2025, MaxMem= 4026531840 cpu: 251.5 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.18787439D+00-2.70242975D-01 1.02807016D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001276907 0.001149639 -0.000714490 2 8 -0.000092592 0.000147149 0.000355881 3 8 0.000285483 -0.000726563 0.000092440 4 8 -0.000351133 -0.000191818 -0.000882487 5 6 -0.000250624 -0.000508795 0.000889718 6 1 -0.000426145 -0.000178798 -0.000277817 7 1 -0.000031111 0.000115626 0.000167804 8 6 0.000739061 -0.001440588 -0.000552912 9 1 0.000298997 0.000300539 0.000227639 10 8 -0.000835712 -0.001046799 -0.001242062 11 6 0.000589891 0.001406336 0.003111472 12 1 0.000195147 0.000206203 0.000096121 13 7 -0.001470634 -0.000977512 -0.002628451 14 6 -0.001013444 -0.001111392 0.000298114 15 1 -0.000154383 -0.000440396 0.000146813 16 7 0.000315733 -0.000101689 -0.000438743 17 6 0.000479967 0.000124446 0.000593825 18 6 -0.000261782 0.000044648 -0.000447212 19 8 -0.000056338 0.000156782 0.000088243 20 7 0.000188003 -0.000305446 0.000177320 21 1 0.000007180 0.000018819 -0.000046678 22 6 -0.000387365 0.001078768 -0.000047006 23 7 0.000070125 -0.000577157 -0.000244603 24 1 0.000092929 -0.000183423 0.000138696 25 1 0.000285666 0.000042027 0.000045490 26 7 -0.000196377 -0.000112119 -0.000020279 27 6 0.000285751 0.000436796 0.000013054 28 6 -0.000910276 0.000474942 -0.001810057 29 1 0.000478629 0.000471047 -0.000016924 30 6 0.001857195 0.000662032 0.001589232 31 1 -0.000311670 -0.000068640 0.000211034 32 1 -0.000082480 -0.000074192 0.000155428 33 8 -0.000205717 0.000127948 0.000512175 34 78 0.000210457 0.000639948 0.001126520 35 7 -0.000863874 0.002193361 -0.000278431 36 7 -0.000158307 -0.000546357 -0.000032216 37 7 -0.001427496 -0.000119255 -0.001082036 38 1 0.000047786 0.000020228 0.000109788 39 1 0.000517332 -0.000269764 0.000568624 40 1 0.000345567 0.000286194 0.000140739 41 1 -0.000012880 0.000105077 -0.000118198 42 1 0.000221143 -0.000117480 -0.000105769 43 1 -0.000225761 -0.000011163 0.000089075 44 1 0.000545592 -0.000840756 0.000410109 45 1 0.000203132 0.000162609 0.000158878 46 1 0.001079060 -0.000146299 0.000038072 47 15 -0.000979498 -0.000602003 -0.000971489 48 8 0.000349769 -0.000065009 0.000090848 49 8 0.000068266 0.000177392 -0.000430169 50 8 -0.000061252 -0.000183138 0.001426857 51 6 0.000069314 0.000196141 -0.000757865 52 1 0.000002230 -0.000049842 -0.000067422 53 1 -0.000160856 0.000059150 -0.000066646 54 1 -0.000081760 -0.000049672 0.000073028 55 8 -0.000225004 0.000694294 0.000170217 56 6 0.000288150 0.000001799 0.000196047 57 1 -0.000046503 -0.000105083 -0.000216781 58 1 0.000028212 -0.000072162 -0.000313535 59 1 -0.000141702 -0.000276629 0.000300972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111472 RMS 0.000646173 Leave Link 716 at Mon Dec 8 20:15:29 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 0.004681397 RMS 0.000777164 Search for a local minimum. Step number 92 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77716D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 88 89 90 91 92 DE= -1.03D-04 DEPred=-1.28D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 7.0556D-01 8.9161D-01 Trust test= 8.06D-01 RLast= 2.97D-01 DXMaxT set to 7.06D-01 ITU= 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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= 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 ITU= 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00137 0.00182 0.00258 0.00388 Eigenvalues --- 0.00657 0.00811 0.00937 0.01056 0.01323 Eigenvalues --- 0.01480 0.01601 0.01641 0.01666 0.01713 Eigenvalues --- 0.01898 0.02000 0.02059 0.02141 0.02213 Eigenvalues --- 0.02403 0.02466 0.02681 0.02924 0.02947 Eigenvalues --- 0.03100 0.03346 0.03421 0.03550 0.03683 Eigenvalues --- 0.03824 0.04013 0.04068 0.04316 0.04365 Eigenvalues --- 0.05014 0.05138 0.05381 0.05602 0.05887 Eigenvalues --- 0.06027 0.06073 0.06317 0.06695 0.06904 Eigenvalues --- 0.07250 0.07460 0.07827 0.08608 0.09542 Eigenvalues --- 0.09929 0.09944 0.10225 0.10420 0.10644 Eigenvalues --- 0.10956 0.11787 0.12186 0.12252 0.12634 Eigenvalues --- 0.13184 0.13382 0.14356 0.14491 0.15135 Eigenvalues --- 0.15228 0.15538 0.15666 0.15701 0.15792 Eigenvalues --- 0.15840 0.15906 0.15959 0.15983 0.16003 Eigenvalues --- 0.16026 0.16116 0.16239 0.16373 0.16463 Eigenvalues --- 0.16595 0.16961 0.17259 0.17336 0.17843 Eigenvalues --- 0.17979 0.18703 0.19501 0.20276 0.21177 Eigenvalues --- 0.21621 0.22062 0.22089 0.22579 0.23575 Eigenvalues --- 0.24097 0.24192 0.24348 0.24904 0.24993 Eigenvalues --- 0.25139 0.25295 0.26074 0.26196 0.26567 Eigenvalues --- 0.28293 0.28587 0.29142 0.30313 0.31372 Eigenvalues --- 0.32392 0.32857 0.33380 0.33795 0.34000 Eigenvalues --- 0.34191 0.34272 0.34315 0.34333 0.34377 Eigenvalues --- 0.34453 0.34469 0.34553 0.34633 0.34714 Eigenvalues --- 0.34868 0.35056 0.35359 0.36107 0.36581 Eigenvalues --- 0.36845 0.37505 0.38151 0.40471 0.41150 Eigenvalues --- 0.42233 0.42605 0.42836 0.43248 0.43307 Eigenvalues --- 0.43460 0.43494 0.43732 0.43938 0.44035 Eigenvalues --- 0.44299 0.44362 0.44981 0.46009 0.47717 Eigenvalues --- 0.48538 0.49510 0.50271 0.53316 0.53387 Eigenvalues --- 0.54854 0.58000 0.58382 0.60966 0.62946 Eigenvalues --- 0.65248 0.66869 0.67439 0.72295 0.81124 Eigenvalues --- 0.89557 1.06050 1.91542 2.58614 4.90511 Eigenvalues --- 32.44278 RFO step: Lambda=-1.37339387D-04 EMin= 1.14925257D-03 Quartic linear search produced a step of -0.12210. Iteration 1 RMS(Cart)= 0.01948775 RMS(Int)= 0.00029559 Iteration 2 RMS(Cart)= 0.00042532 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000256 ITry= 1 IFail=0 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 7.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 -0.00036 -0.00006 0.00009 0.00003 2.81068 R2 2.87594 0.00044 0.00028 -0.00026 0.00002 2.87596 R3 3.17939 -0.00074 -0.00007 -0.00102 -0.00109 3.17830 R4 3.13745 0.00003 -0.00053 0.00242 0.00189 3.13934 R5 2.71054 -0.00145 -0.00038 -0.00019 -0.00056 2.70998 R6 2.06608 0.00027 0.00010 0.00001 0.00011 2.06618 R7 2.07241 0.00006 0.00003 0.00001 0.00003 2.07244 R8 2.88508 0.00012 -0.00013 -0.00009 -0.00022 2.88487 R9 2.07641 0.00021 0.00004 0.00015 0.00020 2.07661 R10 2.78328 0.00044 0.00029 -0.00191 -0.00162 2.78166 R11 2.90524 0.00057 0.00019 -0.00053 -0.00034 2.90490 R12 2.65225 0.00139 0.00032 -0.00108 -0.00077 2.65148 R13 2.06296 -0.00010 -0.00004 -0.00001 -0.00005 2.06291 R14 2.86729 0.00018 -0.00052 0.00149 0.00097 2.86826 R15 2.88691 0.00023 0.00017 -0.00087 -0.00070 2.88621 R16 2.56083 0.00088 0.00016 0.00015 0.00031 2.56114 R17 2.60493 -0.00029 -0.00004 -0.00012 -0.00016 2.60477 R18 2.04607 0.00000 0.00005 -0.00040 -0.00035 2.04572 R19 2.50101 0.00002 -0.00020 0.00028 0.00008 2.50109 R20 2.61809 -0.00018 0.00009 -0.00016 -0.00007 2.61802 R21 3.89750 -0.00057 -0.00001 -0.00086 -0.00087 3.89663 R22 2.68983 0.00007 -0.00009 0.00025 0.00016 2.68999 R23 2.64129 -0.00044 0.00009 -0.00053 -0.00044 2.64084 R24 2.33603 -0.00005 0.00002 -0.00016 -0.00013 2.33590 R25 2.67610 -0.00017 0.00003 -0.00029 -0.00026 2.67584 R26 1.91704 -0.00003 -0.00001 0.00002 0.00001 1.91706 R27 2.60720 0.00008 0.00007 -0.00013 -0.00006 2.60714 R28 2.58564 -0.00084 -0.00038 0.00134 0.00096 2.58660 R29 2.48429 -0.00023 0.00003 -0.00052 -0.00050 2.48380 R30 1.91227 -0.00021 -0.00008 0.00041 0.00033 1.91260 R31 1.91066 -0.00026 -0.00012 0.00053 0.00041 1.91107 R32 2.55445 0.00011 -0.00005 0.00041 0.00036 2.55480 R33 2.05935 -0.00052 -0.00023 0.00087 0.00064 2.05999 R34 2.91000 -0.00054 -0.00051 0.00051 -0.00001 2.90999 R35 2.63497 -0.00104 0.00009 -0.00020 -0.00011 2.63486 R36 2.06343 0.00029 0.00012 -0.00027 -0.00015 2.06328 R37 2.07202 -0.00017 -0.00004 0.00028 0.00024 2.07227 R38 3.21875 -0.00057 -0.00062 0.00218 0.00156 3.22032 R39 3.91968 0.00147 0.00026 -0.00077 -0.00051 3.91917 R40 3.99468 0.00039 0.00024 -0.00039 -0.00015 3.99453 R41 3.95075 -0.00021 -0.00039 0.00164 0.00125 3.95199 R42 2.00337 -0.00075 -0.00018 0.00123 0.00105 2.00442 R43 1.93046 0.00016 0.00008 -0.00023 -0.00015 1.93032 R44 1.95343 0.00066 0.00055 0.00119 0.00173 1.95517 R45 1.92741 -0.00015 -0.00002 -0.00004 -0.00006 1.92734 R46 1.95687 -0.00026 -0.00005 -0.00019 -0.00024 1.95663 R47 1.92970 -0.00003 0.00000 0.00009 0.00009 1.92979 R48 1.92706 -0.00006 -0.00001 -0.00005 -0.00006 1.92700 R49 2.00641 -0.00010 0.00015 -0.00045 -0.00030 2.00611 R50 1.92838 0.00026 0.00008 -0.00019 -0.00011 1.92827 R51 2.82540 0.00029 -0.00007 0.00016 0.00009 2.82549 R52 2.88442 -0.00030 0.00009 -0.00064 -0.00055 2.88387 R53 3.07897 0.00023 0.00055 -0.00285 -0.00229 3.07668 R54 2.69629 -0.00024 -0.00012 0.00026 0.00014 2.69643 R55 2.07341 -0.00001 -0.00009 0.00040 0.00031 2.07372 R56 2.07118 -0.00008 0.00013 -0.00084 -0.00071 2.07047 R57 2.06594 -0.00003 -0.00001 0.00014 0.00013 2.06607 R58 2.70466 -0.00012 -0.00009 -0.00004 -0.00013 2.70454 R59 2.06655 0.00016 0.00005 -0.00015 -0.00010 2.06646 R60 2.06818 0.00004 0.00003 0.00024 0.00027 2.06844 R61 2.07551 -0.00031 -0.00008 0.00029 0.00021 2.07572 A1 2.18100 -0.00044 -0.00033 0.00042 0.00008 2.18108 A2 1.92479 -0.00039 -0.00026 0.00060 0.00034 1.92514 A3 1.94462 0.00012 0.00055 -0.00022 0.00034 1.94496 A4 1.80614 0.00092 0.00030 -0.00023 0.00007 1.80621 A5 1.81139 0.00005 0.00011 0.00136 0.00147 1.81286 A6 1.74238 -0.00018 -0.00042 -0.00267 -0.00309 1.73929 A7 2.14965 -0.00468 -0.00066 -0.00070 -0.00136 2.14829 A8 1.91942 -0.00186 -0.00005 0.00008 0.00004 1.91945 A9 1.89866 -0.00097 0.00031 -0.00439 -0.00408 1.89458 A10 1.94743 0.00448 0.00004 -0.00005 -0.00002 1.94741 A11 1.89827 0.00064 0.00001 0.00120 0.00120 1.89948 A12 1.93588 -0.00097 -0.00044 0.00241 0.00197 1.93785 A13 1.86239 -0.00137 0.00015 0.00065 0.00080 1.86319 A14 1.86158 -0.00122 0.00023 0.00017 0.00039 1.86197 A15 1.95439 0.00053 -0.00070 0.00288 0.00218 1.95656 A16 2.06186 0.00136 0.00048 -0.00433 -0.00385 2.05801 A17 1.87857 0.00061 0.00021 -0.00065 -0.00044 1.87814 A18 1.91027 -0.00025 -0.00018 0.00168 0.00150 1.91177 A19 1.79057 -0.00101 -0.00006 0.00050 0.00044 1.79101 A20 1.92334 0.00002 -0.00006 -0.00035 -0.00042 1.92292 A21 1.92587 -0.00114 -0.00001 -0.00031 -0.00032 1.92555 A22 1.89426 0.00254 0.00009 -0.00051 -0.00043 1.89383 A23 1.85306 0.00016 -0.00021 0.00147 0.00126 1.85432 A24 1.85929 -0.00021 0.00008 -0.00075 -0.00068 1.85861 A25 2.04124 0.00109 -0.00028 -0.00040 -0.00069 2.04055 A26 1.88616 -0.00226 0.00038 0.00048 0.00087 1.88703 A27 2.10850 0.00281 0.00025 0.00154 0.00179 2.11028 A28 2.28713 -0.00300 -0.00017 -0.00238 -0.00255 2.28458 A29 1.86641 -0.00005 -0.00003 0.00008 0.00005 1.86646 A30 2.14519 0.00075 0.00016 -0.00008 0.00008 2.14527 A31 1.96100 -0.00061 0.00007 -0.00049 -0.00042 1.96057 A32 2.17687 -0.00017 -0.00022 0.00054 0.00032 2.17719 A33 1.84693 0.00043 -0.00003 0.00045 0.00041 1.84734 A34 2.01827 0.00040 -0.00075 0.00364 0.00288 2.02116 A35 2.41667 -0.00085 0.00087 -0.00475 -0.00388 2.41278 A36 2.28731 0.00037 0.00007 0.00017 0.00023 2.28754 A37 1.89791 -0.00015 0.00003 -0.00014 -0.00012 1.89779 A38 2.09126 -0.00015 -0.00015 -0.00018 -0.00033 2.09094 A39 2.25723 0.00013 0.00007 -0.00032 -0.00025 2.25698 A40 1.92465 0.00008 0.00005 0.00013 0.00018 1.92482 A41 2.10062 -0.00021 -0.00011 0.00024 0.00013 2.10075 A42 1.99533 -0.00000 -0.00014 0.00053 0.00039 1.99572 A43 2.18864 0.00007 0.00006 -0.00001 0.00005 2.18869 A44 2.09922 -0.00006 0.00008 -0.00053 -0.00045 2.09877 A45 2.04044 0.00011 0.00020 -0.00056 -0.00036 2.04007 A46 2.15540 -0.00022 -0.00013 0.00001 -0.00013 2.15528 A47 2.08685 0.00011 -0.00006 0.00050 0.00044 2.08730 A48 1.99272 -0.00013 0.00053 -0.00232 -0.00179 1.99093 A49 2.08460 0.00006 0.00063 -0.00245 -0.00182 2.08279 A50 2.01022 0.00011 0.00067 -0.00260 -0.00192 2.00830 A51 1.98121 0.00012 0.00002 0.00006 0.00008 1.98129 A52 1.85162 0.00033 -0.00003 0.00035 0.00031 1.85194 A53 2.21487 -0.00044 -0.00005 -0.00036 -0.00041 2.21445 A54 2.21636 0.00011 0.00010 0.00006 0.00016 2.21652 A55 1.89728 -0.00011 0.00007 -0.00189 -0.00182 1.89547 A56 1.75344 0.00103 0.00009 0.00138 0.00147 1.75491 A57 2.02036 0.00003 0.00019 -0.00118 -0.00099 2.01936 A58 1.87388 0.00055 0.00016 -0.00151 -0.00136 1.87252 A59 1.88348 -0.00043 -0.00041 0.00372 0.00332 1.88680 A60 2.02658 -0.00094 -0.00005 -0.00097 -0.00102 2.02556 A61 1.72566 -0.00066 0.00009 -0.00176 -0.00167 1.72399 A62 1.98847 -0.00046 -0.00031 0.00139 0.00108 1.98955 A63 1.92024 0.00074 0.00012 -0.00126 -0.00114 1.91910 A64 1.98376 0.00103 0.00000 -0.00038 -0.00038 1.98338 A65 1.93599 -0.00059 0.00025 0.00006 0.00030 1.93629 A66 1.90437 -0.00009 -0.00012 0.00160 0.00148 1.90586 A67 1.99402 -0.00333 0.00050 -0.00204 -0.00154 1.99248 A68 1.62428 -0.00082 -0.00003 0.00236 0.00233 1.62660 A69 1.51773 0.00060 0.00037 -0.00154 -0.00117 1.51656 A70 1.45947 0.00129 0.00015 -0.00085 -0.00070 1.45878 A71 1.70050 -0.00101 -0.00049 -0.00012 -0.00061 1.69989 A72 2.10770 0.00074 0.00028 0.00427 0.00455 2.11225 A73 1.91735 -0.00006 -0.00044 0.00042 -0.00002 1.91733 A74 1.85442 0.00080 0.00012 -0.00289 -0.00277 1.85166 A75 1.80450 -0.00046 -0.00042 -0.00049 -0.00091 1.80358 A76 1.89396 -0.00073 0.00050 -0.00065 -0.00014 1.89382 A77 1.87562 -0.00048 -0.00009 -0.00108 -0.00117 1.87445 A78 2.00034 0.00001 -0.00021 0.00077 0.00055 2.00089 A79 1.84748 -0.00015 0.00017 -0.00047 -0.00029 1.84718 A80 1.94416 0.00030 0.00039 -0.00111 -0.00071 1.94345 A81 1.88364 0.00008 -0.00004 -0.00047 -0.00051 1.88313 A82 1.88200 -0.00020 -0.00008 0.00011 0.00003 1.88203 A83 1.90359 -0.00005 -0.00025 0.00123 0.00098 1.90457 A84 2.01846 0.00014 0.00048 0.00107 0.00155 2.02001 A85 1.71718 0.00082 0.00086 -0.00298 -0.00212 1.71506 A86 2.03229 -0.00041 -0.00088 0.00107 0.00019 2.03247 A87 1.89641 -0.00019 0.00016 0.00107 0.00124 1.89765 A88 1.87352 0.00017 -0.00001 -0.00046 -0.00047 1.87304 A89 1.91635 -0.00055 -0.00056 0.00010 -0.00046 1.91589 A90 1.90434 -0.00000 0.00025 -0.00165 -0.00140 1.90294 A91 1.84502 -0.00029 -0.00006 0.00002 -0.00004 1.84498 A92 1.70628 0.00013 -0.00027 0.00135 0.00108 1.70736 A93 2.11580 0.00016 0.00014 -0.00029 -0.00016 2.11564 A94 1.96654 -0.00010 -0.00013 0.00102 0.00089 1.96742 A95 1.87788 0.00009 -0.00001 -0.00018 -0.00019 1.87769 A96 2.10386 -0.00071 -0.00026 -0.00134 -0.00160 2.10226 A97 1.90914 0.00003 -0.00080 0.00418 0.00339 1.91253 A98 1.88948 -0.00019 0.00089 -0.00477 -0.00389 1.88560 A99 1.93773 -0.00007 0.00007 -0.00049 -0.00043 1.93731 A100 1.90011 0.00007 -0.00009 0.00050 0.00040 1.90051 A101 1.91209 0.00006 0.00037 -0.00177 -0.00140 1.91069 A102 1.91479 0.00010 -0.00043 0.00237 0.00193 1.91673 A103 2.04439 -0.00031 0.00020 -0.00073 -0.00053 2.04386 A104 1.93123 0.00023 0.00002 0.00042 0.00044 1.93166 A105 1.86597 0.00036 0.00047 0.00046 0.00093 1.86690 A106 1.93991 -0.00039 -0.00055 -0.00075 -0.00130 1.93861 A107 1.91908 -0.00030 -0.00043 -0.00002 -0.00044 1.91864 A108 1.90379 0.00016 0.00036 0.00011 0.00047 1.90426 A109 1.90348 -0.00006 0.00012 -0.00023 -0.00011 1.90338 A110 3.21822 -0.00041 -0.00011 -0.00166 -0.00178 3.21645 A111 3.15997 0.00028 -0.00034 -0.00097 -0.00131 3.15866 A112 2.87522 0.00005 -0.00015 -0.00217 -0.00232 2.87290 A113 3.07281 -0.00020 -0.00002 0.00099 0.00097 3.07379 D1 0.09807 -0.00007 0.00014 -0.00430 -0.00416 0.09390 D2 2.46813 -0.00020 -0.00025 -0.00351 -0.00375 2.46438 D3 -1.94978 0.00003 -0.00018 -0.00293 -0.00312 -1.95290 D4 -0.59507 0.00012 -0.00019 0.01317 0.01298 -0.58208 D5 -2.98425 0.00056 -0.00027 0.01165 0.01138 -2.97287 D6 1.43790 -0.00037 -0.00049 0.01238 0.01189 1.44979 D7 0.42008 0.00009 0.00341 -0.00440 -0.00098 0.41909 D8 -1.65723 0.00100 0.00324 -0.00325 -0.00001 -1.65724 D9 2.57596 0.00064 0.00284 -0.00129 0.00155 2.57751 D10 -3.11819 0.00008 0.00017 0.00306 0.00323 -3.11496 D11 -1.06740 0.00037 0.00018 0.00396 0.00414 -1.06326 D12 1.00681 0.00046 -0.00013 0.00377 0.00364 1.01044 D13 -0.97167 0.00017 -0.00018 0.00486 0.00468 -0.96699 D14 1.07913 0.00046 -0.00018 0.00576 0.00559 1.08471 D15 -3.12986 0.00055 -0.00048 0.00557 0.00509 -3.12477 D16 1.09324 -0.00041 -0.00033 0.00802 0.00769 1.10093 D17 -3.13915 -0.00012 -0.00032 0.00891 0.00860 -3.13056 D18 -1.06495 -0.00002 -0.00062 0.00872 0.00810 -1.05685 D19 2.49649 0.00176 -0.00036 -0.00733 -0.00769 2.48880 D20 -1.74610 0.00095 -0.00035 -0.00591 -0.00625 -1.75236 D21 0.26811 0.00046 -0.00050 -0.00405 -0.00454 0.26356 D22 -0.85682 -0.00055 0.00103 -0.00043 0.00061 -0.85622 D23 -2.82064 -0.00158 0.00079 0.00128 0.00208 -2.81856 D24 1.26549 -0.00118 0.00069 0.00217 0.00285 1.26834 D25 -2.99052 0.00029 0.00051 0.00118 0.00169 -2.98883 D26 1.32884 -0.00074 0.00027 0.00289 0.00316 1.33201 D27 -0.86821 -0.00033 0.00017 0.00377 0.00394 -0.86428 D28 1.30152 0.00019 0.00038 0.00099 0.00137 1.30288 D29 -0.66230 -0.00084 0.00014 0.00270 0.00284 -0.65946 D30 -2.85936 -0.00044 0.00003 0.00359 0.00361 -2.85574 D31 2.47529 0.00033 -0.00002 0.00404 0.00401 2.47931 D32 -1.77667 0.00091 0.00011 0.00266 0.00277 -1.77390 D33 0.24731 -0.00040 0.00049 0.00372 0.00421 0.25152 D34 0.43722 0.00227 0.00205 0.00217 0.00422 0.44144 D35 -2.95452 0.00098 0.00233 -0.00219 0.00014 -2.95438 D36 2.51091 0.00213 0.00212 0.00112 0.00325 2.51416 D37 -0.88082 0.00084 0.00240 -0.00323 -0.00083 -0.88165 D38 -1.56524 0.00195 0.00206 0.00046 0.00252 -1.56272 D39 1.32621 0.00066 0.00234 -0.00390 -0.00156 1.32465 D40 -0.65187 0.00015 -0.00044 -0.00109 -0.00153 -0.65341 D41 -2.76212 -0.00045 -0.00036 -0.00019 -0.00055 -2.76267 D42 1.37630 -0.00057 -0.00008 -0.00232 -0.00240 1.37389 D43 -2.80932 0.00077 -0.00006 -0.00159 -0.00165 -2.81097 D44 1.36361 0.00017 0.00002 -0.00069 -0.00066 1.36295 D45 -0.78116 0.00006 0.00030 -0.00282 -0.00252 -0.78367 D46 1.37757 0.00208 -0.00026 -0.00071 -0.00097 1.37659 D47 -0.73268 0.00147 -0.00019 0.00020 0.00001 -0.73267 D48 -2.87745 0.00136 0.00010 -0.00194 -0.00184 -2.87929 D49 -0.19230 -0.00103 -0.00130 -0.00057 -0.00187 -0.19417 D50 2.93294 -0.00252 -0.00042 -0.00279 -0.00321 2.92973 D51 -3.13747 0.00049 -0.00149 0.00324 0.00176 -3.13571 D52 -0.01223 -0.00100 -0.00061 0.00102 0.00042 -0.01181 D53 -2.93126 0.00108 0.00036 0.00596 0.00632 -2.92494 D54 0.23678 0.00092 -0.00025 0.00404 0.00379 0.24057 D55 -0.01379 0.00031 0.00065 0.00228 0.00292 -0.01087 D56 -3.12894 0.00016 0.00004 0.00036 0.00040 -3.12854 D57 0.03299 0.00124 0.00029 -0.00389 -0.00360 0.02939 D58 -3.06380 0.00160 -0.00175 0.00744 0.00571 -3.05809 D59 -3.12531 -0.00027 0.00119 -0.00616 -0.00497 -3.13028 D60 0.06109 0.00009 -0.00084 0.00517 0.00434 0.06543 D61 2.97319 -0.00038 -0.00037 0.00372 0.00335 2.97654 D62 -0.04082 -0.00101 0.00014 0.00523 0.00536 -0.03545 D63 -0.22934 -0.00080 0.00235 -0.01127 -0.00891 -0.23824 D64 3.03984 -0.00143 0.00285 -0.00976 -0.00689 3.03295 D65 0.92309 0.00042 -0.00024 -0.00255 -0.00279 0.92029 D66 -2.28931 0.00015 -0.00016 -0.00135 -0.00151 -2.29083 D67 -2.15347 0.00088 -0.00315 0.01355 0.01039 -2.14308 D68 0.91731 0.00060 -0.00308 0.01475 0.01167 0.92898 D69 -2.01874 -0.00016 -0.00078 -0.00773 -0.00850 -2.02724 D70 -0.07430 0.00014 -0.00003 -0.00827 -0.00830 -0.08260 D71 1.91870 0.00003 -0.00038 -0.01027 -0.01065 1.90805 D72 1.09609 0.00022 -0.00452 0.00901 0.00450 1.10060 D73 3.04053 0.00052 -0.00377 0.00847 0.00470 3.04523 D74 -1.24966 0.00041 -0.00412 0.00647 0.00235 -1.24731 D75 -0.03998 -0.00043 0.00042 0.00347 0.00389 -0.03608 D76 -3.14107 -0.00062 0.00019 0.00198 0.00217 -3.13890 D77 2.96228 0.00026 -0.00012 0.00183 0.00171 2.96399 D78 -0.13881 0.00007 -0.00035 0.00034 -0.00002 -0.13882 D79 0.03385 0.00042 -0.00049 -0.00466 -0.00515 0.02870 D80 -3.13422 0.00056 0.00012 -0.00275 -0.00263 -3.13685 D81 -2.99692 -0.00017 -0.00007 -0.00338 -0.00345 -3.00036 D82 0.11820 -0.00002 0.00054 -0.00147 -0.00093 0.11727 D83 -3.05522 0.00001 -0.00090 0.00500 0.00410 -3.05113 D84 0.08426 -0.00005 0.00013 0.00091 0.00103 0.08530 D85 0.12268 -0.00017 -0.00112 0.00368 0.00256 0.12524 D86 -3.02102 -0.00023 -0.00009 -0.00041 -0.00050 -3.02152 D87 -3.09384 0.00001 -0.00014 0.00054 0.00040 -3.09344 D88 0.01392 0.00000 0.00002 -0.00125 -0.00124 0.01269 D89 0.04552 -0.00005 0.00095 -0.00378 -0.00283 0.04270 D90 -3.12989 -0.00007 0.00110 -0.00557 -0.00446 -3.13436 D91 -2.98875 -0.00003 0.00092 -0.00585 -0.00494 -2.99368 D92 -0.50912 0.00007 0.00396 -0.01770 -0.01374 -0.52286 D93 0.18528 -0.00001 0.00077 -0.00413 -0.00336 0.18192 D94 2.66491 0.00008 0.00381 -0.01597 -0.01216 2.65274 D95 -0.05338 0.00004 0.00009 0.00017 0.00026 -0.05312 D96 3.05353 0.00003 0.00025 -0.00169 -0.00144 3.05210 D97 3.09746 0.00015 0.00036 0.00346 0.00382 3.10128 D98 -0.01231 -0.00004 -0.00037 0.00115 0.00078 -0.01154 D99 0.78779 0.00067 0.00023 -0.00159 -0.00136 0.78643 D100 2.90150 0.00019 -0.00008 -0.00119 -0.00127 2.90023 D101 -1.22824 0.00037 -0.00004 0.00069 0.00065 -1.22759 D102 -1.19395 0.00017 0.00006 0.00042 0.00048 -1.19347 D103 0.91976 -0.00032 -0.00025 0.00082 0.00057 0.92033 D104 3.07320 -0.00013 -0.00021 0.00270 0.00249 3.07569 D105 2.98065 0.00092 0.00050 -0.00261 -0.00212 2.97853 D106 -1.18883 0.00043 0.00019 -0.00221 -0.00202 -1.19086 D107 0.96461 0.00062 0.00023 -0.00034 -0.00011 0.96450 D108 -1.95396 0.00085 -0.00210 0.01286 0.01076 -1.94320 D109 0.17572 0.00039 -0.00219 0.01246 0.01027 0.18599 D110 2.27916 0.00016 -0.00233 0.01269 0.01036 2.28952 D111 1.73767 0.00042 0.00367 -0.02449 -0.02082 1.71685 D112 -0.56388 0.00043 0.00337 -0.02300 -0.01963 -0.58351 D113 -2.49787 0.00036 0.00349 -0.02329 -0.01980 -2.51767 D114 0.34847 0.00008 -0.00075 0.00960 0.00885 0.35732 D115 2.44457 -0.00004 -0.00151 0.01255 0.01104 2.45562 D116 -1.81484 -0.00020 -0.00177 0.00993 0.00816 -1.80668 D117 -3.06400 0.00015 -0.00090 0.00759 0.00670 -3.05730 D118 -0.96789 0.00003 -0.00166 0.01055 0.00889 -0.95900 D119 1.05588 -0.00013 -0.00192 0.00793 0.00601 1.06189 D120 -2.54830 0.00024 -0.00008 0.00310 0.00301 -2.54528 D121 -0.49626 0.00017 -0.00014 0.00297 0.00283 -0.49343 D122 1.57170 0.00011 -0.00000 0.00368 0.00367 1.57537 D123 -0.48129 -0.00002 -0.00081 0.00631 0.00550 -0.47580 D124 1.57074 -0.00009 -0.00086 0.00618 0.00532 1.57606 D125 -2.64448 -0.00015 -0.00073 0.00689 0.00616 -2.63832 D126 1.54920 -0.00011 -0.00121 0.00361 0.00239 1.55160 D127 -2.68195 -0.00018 -0.00127 0.00348 0.00221 -2.67974 D128 -0.61399 -0.00024 -0.00114 0.00419 0.00305 -0.61093 D129 -2.93567 0.00004 0.00069 -0.00620 -0.00551 -2.94118 D130 -0.86196 0.00004 0.00063 -0.00666 -0.00602 -0.86799 D131 1.20489 0.00005 0.00065 -0.00606 -0.00541 1.19949 D132 0.47229 -0.00001 0.00084 -0.00403 -0.00319 0.46910 D133 2.54600 -0.00001 0.00078 -0.00448 -0.00370 2.54230 D134 -1.67033 0.00000 0.00080 -0.00388 -0.00308 -1.67341 D135 -3.05358 -0.00035 -0.00064 -0.00714 -0.00779 -3.06137 D136 -1.03886 -0.00003 0.00026 -0.00726 -0.00700 -1.04586 D137 1.00509 -0.00033 -0.00023 -0.00858 -0.00881 0.99628 D138 0.15679 -0.00015 -0.00063 -0.00813 -0.00876 0.14802 D139 2.17151 0.00018 0.00028 -0.00825 -0.00798 2.16353 D140 -2.06772 -0.00013 -0.00022 -0.00957 -0.00978 -2.07751 D141 -1.83947 0.00036 -0.00715 0.03665 0.02950 -1.80997 D142 0.15932 0.00039 -0.00704 0.03582 0.02878 0.18810 D143 2.53667 0.00060 -0.00698 0.03615 0.02918 2.56585 D144 1.95607 -0.00015 0.01523 -0.08638 -0.07115 1.88492 D145 -2.25897 -0.00016 0.01517 -0.08617 -0.07101 -2.32997 D146 -0.15616 -0.00020 0.01525 -0.08661 -0.07136 -0.22753 D147 0.89802 -0.00014 -0.00771 -0.01189 -0.01960 0.87842 D148 2.98758 -0.00016 -0.00792 -0.01140 -0.01932 2.96826 D149 -1.22003 -0.00023 -0.00780 -0.01181 -0.01961 -1.23964 Item Value Threshold Converged? Maximum Force 0.004681 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.162286 0.001800 NO RMS Displacement 0.019443 0.001200 NO Predicted change in Energy=-7.256440D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:15:29 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.091402 14.408074 -1.408553 2 8 0 20.994069 14.170256 -2.566497 3 8 0 20.201915 13.712780 -0.059291 4 8 0 20.074119 16.041449 -1.007911 5 6 0 20.749345 17.044011 -1.779577 6 1 0 20.880784 16.697930 -2.808376 7 1 0 21.736949 17.219269 -1.336130 8 6 0 20.006665 18.377218 -1.740708 9 1 0 20.573750 19.072842 -2.374818 10 8 0 18.648917 18.271368 -2.299345 11 6 0 17.760539 19.073588 -1.567274 12 1 0 17.035331 19.542843 -2.234778 13 7 0 16.968184 18.182164 -0.628493 14 6 0 17.468777 16.995157 -0.207480 15 1 0 18.352377 16.542914 -0.639492 16 7 0 16.769403 16.480226 0.791234 17 6 0 15.725529 17.362770 1.016548 18 6 0 14.566098 17.250468 1.834720 19 8 0 14.187709 16.301710 2.530878 20 7 0 13.779711 18.423833 1.735461 21 1 0 12.979002 18.444551 2.358012 22 6 0 14.030725 19.485098 0.890412 23 7 0 13.187556 20.559697 0.978895 24 1 0 13.324173 21.252430 0.253767 25 1 0 12.226050 20.413510 1.256121 26 7 0 15.043483 19.521889 0.053433 27 6 0 15.857490 18.446265 0.143875 28 6 0 19.755584 19.021394 -0.367753 29 1 0 19.333481 18.268242 0.297763 30 6 0 18.625009 20.005560 -0.720620 31 1 0 18.112840 20.415195 0.152302 32 1 0 19.001580 20.830169 -1.337658 33 8 0 20.874655 19.572120 0.255520 34 78 0 17.525776 14.749208 1.617879 35 7 0 19.400594 15.579391 1.929413 36 7 0 15.578383 13.947615 1.435332 37 7 0 18.532110 12.942955 1.931398 38 1 0 17.975897 12.098026 1.802721 39 1 0 19.229588 13.016519 1.134481 40 1 0 19.029146 12.847395 2.817418 41 1 0 15.433401 13.066289 1.927723 42 1 0 14.942865 14.652035 1.850024 43 1 0 15.325626 13.804153 0.456360 44 1 0 19.533671 16.631096 1.965155 45 1 0 19.775128 15.263876 2.825848 46 1 0 20.010888 15.196165 1.187025 47 15 0 21.379314 18.733665 1.650629 48 8 0 22.510022 17.824072 1.290474 49 8 0 20.104134 18.194472 2.292584 50 8 0 21.861459 20.022131 2.521335 51 6 0 23.249804 20.316595 2.668986 52 1 0 23.502148 21.205585 2.077183 53 1 0 23.440996 20.528613 3.726780 54 1 0 23.865827 19.474435 2.342462 55 8 0 18.497102 14.207798 -1.830332 56 6 0 18.124074 14.574148 -3.162590 57 1 0 18.797193 14.115221 -3.892033 58 1 0 17.102565 14.213343 -3.318895 59 1 0 18.142987 15.664723 -3.292291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1035471 0.0903920 0.0693048 Leave Link 202 at Mon Dec 8 20:15:29 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.7476112529 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:15:30 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= 19306 NPrTT= 120500 LenC2= 16193 LenP2D= 54156. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.50D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 569 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:15:30 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:15:30 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.007160 0.006107 -0.029567 Rot= 1.000000 -0.000292 0.000220 0.000058 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30493892027 Leave Link 401 at Mon Dec 8 20:15:32 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51580936802 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51580936802 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 9.44D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.282 Goal= None Shift= 0.000 GapD= 1.282 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.13D-05 MaxDP=6.53D-03 OVMax= 1.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.13D-05 CP: 1.00D+00 E= -2465.51749205474 Delta-E= -0.001682686729 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51749205474 IErMin= 2 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 9.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: -0.645D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=9.41D-04 DE=-1.68D-03 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.08D+00 E= -2465.51749687006 Delta-E= -0.000004815316 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51749687006 IErMin= 3 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.39D-05 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: -0.470D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.398D+00 0.602D+00 Coeff: -0.234D-01 0.517D+00 0.507D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=5.84D-04 DE=-4.82D-06 OVMax= 7.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.59D-06 CP: 1.00D+00 1.09D+00 3.65D-01 E= -2465.51751008750 Delta-E= -0.000013217437 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51751008750 IErMin= 4 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.165D+00 0.333D+00 0.516D+00 Coeff: -0.141D-01 0.165D+00 0.333D+00 0.516D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=2.16D-04 DE=-1.32D-05 OVMax= 3.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.10D+00 5.25D-01 6.03D-01 E= -2465.51751392892 Delta-E= -0.000003841425 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51751392892 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 4.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.347D-01 0.153D+00 0.298D+00 0.518D+00 Coeff: -0.359D-02 0.347D-01 0.153D+00 0.298D+00 0.518D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=4.41D-05 DE=-3.84D-06 OVMax= 8.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 1.00D+00 1.10D+00 5.38D-01 6.62D-01 6.49D-01 E= -2465.51751405292 Delta-E= -0.000000123998 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51751405292 IErMin= 6 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03-0.504D-03 0.527D-01 0.119D+00 0.323D+00 0.506D+00 Coeff: -0.415D-03-0.504D-03 0.527D-01 0.119D+00 0.323D+00 0.506D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=1.66D-05 DE=-1.24D-07 OVMax= 4.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.10D+00 5.43D-01 6.69D-01 6.78D-01 CP: 5.69D-01 E= -2465.51751407245 Delta-E= -0.000000019530 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51751407245 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.464D-02 0.126D-01 0.338D-01 0.126D+00 0.282D+00 Coeff-Com: 0.550D+00 Coeff: 0.168D-03-0.464D-02 0.126D-01 0.338D-01 0.126D+00 0.282D+00 Coeff: 0.550D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=6.77D-06 DE=-1.95D-08 OVMax= 1.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 1.00D+00 1.10D+00 5.43D-01 6.71D-01 6.89D-01 CP: 6.59D-01 7.17D-01 E= -2465.51751407396 Delta-E= -0.000000001512 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51751407396 IErMin= 8 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.307D-02 0.206D-02 0.822D-02 0.449D-01 0.125D+00 Coeff-Com: 0.362D+00 0.461D+00 Coeff: 0.160D-03-0.307D-02 0.206D-02 0.822D-02 0.449D-01 0.125D+00 Coeff: 0.362D+00 0.461D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=3.85D-06 DE=-1.51D-09 OVMax= 5.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.10D+00 5.43D-01 6.72D-01 6.97D-01 CP: 6.59D-01 8.05D-01 6.92D-01 E= -2465.51751407447 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51751407447 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-04-0.791D-03-0.909D-03-0.116D-02 0.236D-02 0.173D-01 Coeff-Com: 0.935D-01 0.228D+00 0.661D+00 Coeff: 0.534D-04-0.791D-03-0.909D-03-0.116D-02 0.236D-02 0.173D-01 Coeff: 0.935D-01 0.228D+00 0.661D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=2.57D-06 DE=-5.13D-10 OVMax= 2.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.10D+00 5.43D-01 6.72D-01 6.98D-01 CP: 6.67D-01 8.30D-01 8.09D-01 9.50D-01 E= -2465.51751407431 Delta-E= 0.000000000165 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.51751407447 IErMin=10 ErrMin= 7.51D-08 ErrMax= 7.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-06 0.165D-03-0.998D-03-0.246D-02-0.815D-02-0.160D-01 Coeff-Com: -0.197D-01 0.425D-01 0.411D+00 0.594D+00 Coeff: 0.366D-06 0.165D-03-0.998D-03-0.246D-02-0.815D-02-0.160D-01 Coeff: -0.197D-01 0.425D-01 0.411D+00 0.594D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=1.40D-06 DE= 1.65D-10 OVMax= 1.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.09D-09 CP: 1.00D+00 1.10D+00 5.43D-01 6.72D-01 6.98D-01 CP: 6.69D-01 8.50D-01 8.43D-01 1.07D+00 7.49D-01 E= -2465.51751407440 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2465.51751407447 IErMin=11 ErrMin= 1.90D-08 ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-13 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-05 0.190D-03-0.403D-03-0.113D-02-0.453D-02-0.105D-01 Coeff-Com: -0.219D-01-0.687D-02 0.130D+00 0.305D+00 0.610D+00 Coeff: -0.656D-05 0.190D-03-0.403D-03-0.113D-02-0.453D-02-0.105D-01 Coeff: -0.219D-01-0.687D-02 0.130D+00 0.305D+00 0.610D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=4.25D-07 DE=-8.73D-11 OVMax= 4.47D-07 SCF Done: E(RB3LYP) = -2465.51751407 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0386 KE= 2.373850938755D+03 PE=-1.564357380669D+04 EE= 5.867457742610D+03 Leave Link 502 at Mon Dec 8 20:16:06 2025, MaxMem= 4026531840 cpu: 828.6 elap: 34.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:16:06 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= 19306 NPrTT= 120500 LenC2= 16193 LenP2D= 54156. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:16:07 2025, MaxMem= 4026531840 cpu: 9.6 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:16:07 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:16:17 2025, MaxMem= 4026531840 cpu: 252.1 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.13566850D+00-2.74265762D-01 1.01906041D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000587674 0.001074721 -0.000552181 2 8 -0.000099465 0.000039873 0.000394809 3 8 0.000368827 -0.000715006 -0.000119821 4 8 -0.000018119 -0.000395597 -0.000912505 5 6 0.000284481 -0.000556088 0.000881063 6 1 -0.000515609 -0.000096887 -0.000252416 7 1 0.000029633 0.000435626 -0.000162731 8 6 0.001026956 -0.001391395 -0.000536080 9 1 0.000304717 0.000307928 0.000420979 10 8 -0.000921345 -0.001199779 -0.001305742 11 6 -0.000158730 0.001035876 0.002861677 12 1 0.000170768 0.000191903 0.000074672 13 7 -0.001630783 -0.000717869 -0.002581379 14 6 -0.001555735 -0.000864556 0.000241087 15 1 -0.000146065 -0.000603075 -0.000001308 16 7 0.000525153 0.000366145 0.000245616 17 6 0.000067763 -0.000037001 0.000139614 18 6 -0.000202972 -0.000093937 -0.000395290 19 8 -0.000134202 0.000073783 0.000073384 20 7 0.000105815 -0.000212124 0.000157360 21 1 -0.000002203 -0.000011601 -0.000066301 22 6 -0.000446005 0.001139590 0.000107231 23 7 0.000046938 -0.000604504 -0.000345028 24 1 0.000057015 -0.000265234 0.000164331 25 1 0.000374190 0.000053744 0.000079777 26 7 -0.000066713 -0.000079038 -0.000065218 27 6 0.000499114 0.000746870 0.000266134 28 6 -0.000828326 0.000834088 -0.001786146 29 1 0.000853804 0.000711443 0.000206682 30 6 0.002147768 0.000265775 0.001409645 31 1 -0.000367169 -0.000007566 0.000163305 32 1 -0.000091166 -0.000092596 0.000317743 33 8 -0.000077567 -0.000087373 0.001029276 34 78 0.000165235 0.000288587 0.000884008 35 7 -0.000200609 0.001735958 -0.000858507 36 7 -0.000183425 -0.000562049 0.000003134 37 7 -0.001338696 -0.000027799 -0.000989277 38 1 0.000029025 0.000036201 0.000036883 39 1 0.000350201 -0.000300990 0.000571209 40 1 0.000340638 0.000280818 0.000210752 41 1 0.000024047 0.000059555 -0.000125100 42 1 0.000236256 -0.000032315 -0.000162252 43 1 -0.000259699 0.000041386 0.000134860 44 1 0.000330062 -0.000847070 0.000118158 45 1 0.000185644 0.000095541 0.000250867 46 1 0.000673155 0.000275470 0.000505223 47 15 -0.001437852 -0.000570766 -0.001703937 48 8 0.000506587 -0.000219370 0.000183920 49 8 0.000068565 0.000267066 -0.000346955 50 8 0.000055697 0.000049392 0.001768221 51 6 0.000077031 0.000225644 -0.000876531 52 1 0.000020300 -0.000052215 -0.000055397 53 1 -0.000139309 0.000059864 -0.000030948 54 1 -0.000066059 0.000005633 0.000105462 55 8 0.000293869 0.000183207 0.000191525 56 6 0.000116017 0.000178252 0.000217925 57 1 -0.000021451 -0.000085141 -0.000192125 58 1 0.000085686 -0.000035447 -0.000203599 59 1 -0.000099355 -0.000295553 0.000210243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861677 RMS 0.000648537 Leave Link 716 at Mon Dec 8 20:16:18 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 0.005861284 RMS 0.000857784 Search for a local minimum. Step number 93 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85778D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 DE= -1.01D-04 DEPred=-7.26D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.1866D+00 4.6800D-01 Trust test= 1.40D+00 RLast= 1.56D-01 DXMaxT set to 7.06D-01 ITU= 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 ITU= 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 ITU= 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00077 0.00118 0.00184 0.00251 0.00362 Eigenvalues --- 0.00658 0.00810 0.00940 0.01066 0.01334 Eigenvalues --- 0.01457 0.01583 0.01661 0.01704 0.01793 Eigenvalues --- 0.01899 0.01986 0.02063 0.02151 0.02210 Eigenvalues --- 0.02396 0.02592 0.02697 0.02830 0.02987 Eigenvalues --- 0.03075 0.03333 0.03412 0.03540 0.03675 Eigenvalues --- 0.03839 0.04015 0.04153 0.04311 0.04439 Eigenvalues --- 0.05034 0.05138 0.05423 0.05597 0.05868 Eigenvalues --- 0.06035 0.06091 0.06322 0.06695 0.06967 Eigenvalues --- 0.07256 0.07476 0.08032 0.08610 0.09414 Eigenvalues --- 0.09931 0.09944 0.10233 0.10438 0.10655 Eigenvalues --- 0.10985 0.11868 0.12164 0.12241 0.12642 Eigenvalues --- 0.13294 0.13609 0.14352 0.14533 0.15130 Eigenvalues --- 0.15231 0.15527 0.15674 0.15699 0.15777 Eigenvalues --- 0.15859 0.15907 0.15959 0.15980 0.16005 Eigenvalues --- 0.16023 0.16142 0.16217 0.16378 0.16437 Eigenvalues --- 0.16538 0.16982 0.17260 0.17563 0.17632 Eigenvalues --- 0.17870 0.18728 0.19445 0.20338 0.21542 Eigenvalues --- 0.21549 0.22045 0.22233 0.22696 0.23607 Eigenvalues --- 0.24046 0.24173 0.24500 0.24944 0.24996 Eigenvalues --- 0.25165 0.25228 0.26066 0.26355 0.26540 Eigenvalues --- 0.28319 0.28875 0.29187 0.30438 0.31525 Eigenvalues --- 0.32377 0.33035 0.33389 0.33604 0.34073 Eigenvalues --- 0.34179 0.34291 0.34314 0.34323 0.34380 Eigenvalues --- 0.34459 0.34468 0.34546 0.34635 0.34735 Eigenvalues --- 0.34937 0.35059 0.35361 0.35995 0.36377 Eigenvalues --- 0.36833 0.37844 0.38264 0.40496 0.41840 Eigenvalues --- 0.42194 0.42663 0.42905 0.43271 0.43335 Eigenvalues --- 0.43468 0.43547 0.43778 0.43926 0.44060 Eigenvalues --- 0.44303 0.44876 0.45124 0.47171 0.47728 Eigenvalues --- 0.49153 0.49671 0.50422 0.52672 0.54560 Eigenvalues --- 0.56071 0.58095 0.60618 0.61061 0.63177 Eigenvalues --- 0.65256 0.66937 0.69749 0.71798 0.80758 Eigenvalues --- 0.89557 1.05420 1.87259 2.54783 4.82653 Eigenvalues --- 31.62845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 RFO step: Lambda=-2.41129051D-04. NNeg= 0 NGDIIS= 2 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= 0.2046866103D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.66D-03 Info= 0 Equed=N FErr= 2.18D-14 BErr= 0.00D+00 Old DIIS coefficients: 3.79855 -2.79855 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05031098 RMS(Int)= 0.00258886 Iteration 2 RMS(Cart)= 0.00437505 RMS(Int)= 0.00004089 Iteration 3 RMS(Cart)= 0.00004429 RMS(Int)= 0.00002043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002043 ITry= 1 IFail=0 DXMaxC= 4.68D-01 DCOld= 1.00D+10 DXMaxT= 7.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81068 -0.00037 0.00006 -0.00014 -0.00008 2.81059 R2 2.87596 0.00025 0.00003 0.00051 0.00054 2.87650 R3 3.17830 -0.00030 -0.00218 -0.00027 -0.00246 3.17584 R4 3.13934 -0.00041 0.00378 -0.00053 0.00325 3.14258 R5 2.70998 -0.00105 -0.00112 0.00237 0.00125 2.71123 R6 2.06618 0.00021 0.00021 -0.00010 0.00011 2.06630 R7 2.07244 0.00003 0.00007 -0.00018 -0.00012 2.07232 R8 2.88487 0.00074 -0.00043 0.00088 0.00045 2.88531 R9 2.07661 0.00011 0.00040 -0.00006 0.00034 2.07695 R10 2.78166 0.00173 -0.00323 0.00047 -0.00277 2.77889 R11 2.90490 0.00115 -0.00068 0.00072 0.00004 2.90494 R12 2.65148 0.00197 -0.00153 0.00039 -0.00114 2.65034 R13 2.06291 -0.00008 -0.00010 0.00013 0.00003 2.06294 R14 2.86826 0.00030 0.00195 0.00095 0.00289 2.87116 R15 2.88621 0.00052 -0.00140 0.00115 -0.00024 2.88597 R16 2.56114 0.00057 0.00063 -0.00076 -0.00013 2.56101 R17 2.60477 -0.00010 -0.00033 0.00032 -0.00003 2.60474 R18 2.04572 0.00013 -0.00070 0.00077 0.00007 2.04579 R19 2.50109 0.00001 0.00015 0.00006 0.00023 2.50132 R20 2.61802 -0.00027 -0.00015 -0.00038 -0.00052 2.61750 R21 3.89663 -0.00052 -0.00174 0.00223 0.00050 3.89712 R22 2.68999 0.00011 0.00032 0.00047 0.00078 2.69077 R23 2.64084 -0.00043 -0.00089 0.00065 -0.00025 2.64060 R24 2.33590 0.00003 -0.00027 -0.00017 -0.00044 2.33546 R25 2.67584 -0.00010 -0.00052 0.00008 -0.00044 2.67540 R26 1.91706 -0.00004 0.00002 0.00001 0.00003 1.91708 R27 2.60714 0.00008 -0.00012 0.00016 0.00004 2.60717 R28 2.58660 -0.00094 0.00191 0.00023 0.00214 2.58874 R29 2.48380 -0.00009 -0.00099 0.00025 -0.00075 2.48305 R30 1.91260 -0.00029 0.00066 -0.00008 0.00058 1.91318 R31 1.91107 -0.00034 0.00081 -0.00003 0.00078 1.91185 R32 2.55480 0.00009 0.00071 0.00014 0.00084 2.55565 R33 2.05999 -0.00070 0.00129 0.00030 0.00159 2.06158 R34 2.90999 -0.00068 -0.00001 0.00025 0.00023 2.91023 R35 2.63486 -0.00089 -0.00022 -0.00068 -0.00090 2.63396 R36 2.06328 0.00030 -0.00031 -0.00003 -0.00034 2.06293 R37 2.07227 -0.00028 0.00049 -0.00035 0.00014 2.07240 R38 3.22032 -0.00094 0.00312 0.00123 0.00435 3.22467 R39 3.91917 0.00140 -0.00102 -0.00025 -0.00127 3.91789 R40 3.99453 0.00037 -0.00031 -0.00024 -0.00054 3.99399 R41 3.95199 -0.00031 0.00249 0.00039 0.00288 3.95487 R42 2.00442 -0.00079 0.00210 -0.00089 0.00121 2.00563 R43 1.93032 0.00026 -0.00029 0.00016 -0.00013 1.93019 R44 1.95517 -0.00007 0.00347 -0.00103 0.00244 1.95760 R45 1.92734 -0.00012 -0.00013 0.00012 -0.00000 1.92734 R46 1.95663 -0.00023 -0.00049 0.00009 -0.00039 1.95623 R47 1.92979 -0.00007 0.00018 -0.00022 -0.00004 1.92975 R48 1.92700 -0.00005 -0.00012 -0.00001 -0.00012 1.92687 R49 2.00611 -0.00022 -0.00060 0.00022 -0.00037 2.00573 R50 1.92827 0.00032 -0.00022 0.00005 -0.00017 1.92809 R51 2.82549 0.00047 0.00018 0.00072 0.00090 2.82638 R52 2.88387 -0.00030 -0.00110 -0.00107 -0.00217 2.88170 R53 3.07668 0.00070 -0.00458 -0.00054 -0.00513 3.07155 R54 2.69643 -0.00014 0.00029 0.00023 0.00051 2.69694 R55 2.07372 -0.00001 0.00063 0.00036 0.00099 2.07471 R56 2.07047 -0.00004 -0.00143 -0.00048 -0.00191 2.06856 R57 2.06607 -0.00007 0.00026 -0.00003 0.00022 2.06629 R58 2.70454 -0.00011 -0.00025 0.00014 -0.00011 2.70442 R59 2.06646 0.00015 -0.00019 0.00007 -0.00012 2.06633 R60 2.06844 -0.00004 0.00054 -0.00010 0.00044 2.06888 R61 2.07572 -0.00032 0.00043 -0.00017 0.00026 2.07598 A1 2.18108 -0.00058 0.00016 -0.00051 -0.00035 2.18073 A2 1.92514 -0.00048 0.00069 0.00064 0.00133 1.92647 A3 1.94496 0.00006 0.00067 -0.00016 0.00051 1.94547 A4 1.80621 0.00096 0.00014 -0.00021 -0.00006 1.80614 A5 1.81286 -0.00009 0.00294 -0.00067 0.00227 1.81512 A6 1.73929 0.00040 -0.00618 0.00131 -0.00488 1.73441 A7 2.14829 -0.00443 -0.00272 0.00238 -0.00034 2.14795 A8 1.91945 -0.00219 0.00007 -0.00175 -0.00168 1.91777 A9 1.89458 -0.00118 -0.00816 0.00378 -0.00439 1.89020 A10 1.94741 0.00586 -0.00004 0.00053 0.00050 1.94791 A11 1.89948 0.00078 0.00241 0.00043 0.00283 1.90230 A12 1.93785 -0.00139 0.00393 -0.00129 0.00263 1.94048 A13 1.86319 -0.00196 0.00161 -0.00154 0.00006 1.86325 A14 1.86197 -0.00170 0.00079 -0.00139 -0.00061 1.86136 A15 1.95656 0.00113 0.00435 0.00093 0.00529 1.96186 A16 2.05801 0.00171 -0.00769 0.00180 -0.00589 2.05212 A17 1.87814 0.00031 -0.00088 0.00141 0.00053 1.87867 A18 1.91177 -0.00033 0.00300 -0.00296 0.00003 1.91180 A19 1.79101 -0.00113 0.00088 0.00024 0.00112 1.79213 A20 1.92292 0.00038 -0.00084 0.00044 -0.00042 1.92249 A21 1.92555 -0.00078 -0.00064 0.00013 -0.00051 1.92504 A22 1.89383 0.00334 -0.00086 -0.00017 -0.00103 1.89280 A23 1.85432 -0.00069 0.00251 -0.00067 0.00184 1.85616 A24 1.85861 -0.00108 -0.00136 0.00051 -0.00085 1.85776 A25 2.04055 0.00101 -0.00137 0.00013 -0.00125 2.03931 A26 1.88703 -0.00150 0.00173 0.00006 0.00179 1.88882 A27 2.11028 0.00359 0.00357 -0.00472 -0.00116 2.10912 A28 2.28458 -0.00362 -0.00510 0.00496 -0.00016 2.28442 A29 1.86646 -0.00017 0.00009 -0.00004 0.00004 1.86650 A30 2.14527 0.00071 0.00016 -0.00067 -0.00053 2.14475 A31 1.96057 -0.00046 -0.00085 0.00031 -0.00052 1.96005 A32 2.17719 -0.00027 0.00064 0.00034 0.00096 2.17815 A33 1.84734 0.00044 0.00082 -0.00016 0.00061 1.84795 A34 2.02116 0.00019 0.00577 -0.00047 0.00518 2.02633 A35 2.41278 -0.00065 -0.00777 0.00089 -0.00697 2.40581 A36 2.28754 0.00030 0.00047 -0.00027 0.00018 2.28773 A37 1.89779 -0.00023 -0.00024 -0.00014 -0.00036 1.89743 A38 2.09094 -0.00001 -0.00065 0.00091 0.00025 2.09118 A39 2.25698 0.00019 -0.00050 -0.00016 -0.00066 2.25631 A40 1.92482 0.00001 0.00035 -0.00051 -0.00015 1.92467 A41 2.10075 -0.00019 0.00026 0.00057 0.00082 2.10158 A42 1.99572 -0.00001 0.00077 0.00056 0.00132 1.99703 A43 2.18869 0.00004 0.00011 -0.00004 0.00006 2.18875 A44 2.09877 -0.00003 -0.00090 -0.00054 -0.00145 2.09731 A45 2.04007 0.00007 -0.00073 -0.00067 -0.00140 2.03867 A46 2.15528 -0.00017 -0.00025 0.00061 0.00036 2.15564 A47 2.08730 0.00010 0.00088 0.00014 0.00102 2.08832 A48 1.99093 -0.00014 -0.00357 -0.00062 -0.00427 1.98666 A49 2.08279 0.00006 -0.00364 -0.00039 -0.00411 2.07868 A50 2.00830 0.00012 -0.00384 -0.00027 -0.00422 2.00408 A51 1.98129 0.00010 0.00017 -0.00019 -0.00003 1.98127 A52 1.85194 0.00038 0.00062 -0.00031 0.00030 1.85223 A53 2.21445 -0.00041 -0.00082 0.00074 -0.00008 2.21437 A54 2.21652 0.00003 0.00032 -0.00059 -0.00026 2.21626 A55 1.89547 0.00022 -0.00363 0.00195 -0.00168 1.89378 A56 1.75491 0.00063 0.00294 -0.00200 0.00093 1.75584 A57 2.01936 0.00020 -0.00199 0.00159 -0.00039 2.01897 A58 1.87252 0.00080 -0.00271 0.00269 -0.00002 1.87250 A59 1.88680 -0.00069 0.00663 -0.00270 0.00393 1.89073 A60 2.02556 -0.00097 -0.00203 -0.00104 -0.00307 2.02250 A61 1.72399 0.00044 -0.00335 0.00243 -0.00092 1.72307 A62 1.98955 -0.00093 0.00216 -0.00141 0.00075 1.99030 A63 1.91910 0.00058 -0.00228 0.00145 -0.00083 1.91826 A64 1.98338 0.00101 -0.00076 0.00038 -0.00037 1.98301 A65 1.93629 -0.00119 0.00061 -0.00137 -0.00077 1.93552 A66 1.90586 0.00007 0.00297 -0.00117 0.00180 1.90765 A67 1.99248 -0.00307 -0.00308 -0.00362 -0.00670 1.98579 A68 1.62660 -0.00098 0.00465 -0.00125 0.00339 1.63000 A69 1.51656 0.00059 -0.00233 -0.00029 -0.00262 1.51394 A70 1.45878 0.00136 -0.00139 0.00001 -0.00139 1.45738 A71 1.69989 -0.00094 -0.00122 0.00152 0.00031 1.70019 A72 2.11225 0.00038 0.00910 -0.00452 0.00458 2.11683 A73 1.91733 -0.00006 -0.00004 0.00010 0.00005 1.91738 A74 1.85166 0.00097 -0.00554 0.00328 -0.00225 1.84940 A75 1.80358 -0.00026 -0.00183 0.00055 -0.00129 1.80229 A76 1.89382 -0.00069 -0.00029 -0.00065 -0.00093 1.89289 A77 1.87445 -0.00049 -0.00234 0.00177 -0.00058 1.87388 A78 2.00089 -0.00002 0.00111 0.00036 0.00146 2.00236 A79 1.84718 -0.00022 -0.00058 -0.00148 -0.00207 1.84512 A80 1.94345 0.00035 -0.00143 0.00030 -0.00112 1.94232 A81 1.88313 0.00013 -0.00102 0.00105 0.00003 1.88316 A82 1.88203 -0.00020 0.00007 0.00028 0.00035 1.88238 A83 1.90457 -0.00005 0.00196 -0.00055 0.00140 1.90597 A84 2.02001 0.00011 0.00310 -0.00223 0.00087 2.02088 A85 1.71506 0.00076 -0.00424 0.00114 -0.00310 1.71196 A86 2.03247 -0.00041 0.00038 0.00171 0.00209 2.03456 A87 1.89765 -0.00021 0.00248 -0.00084 0.00164 1.89929 A88 1.87304 0.00020 -0.00095 0.00030 -0.00066 1.87239 A89 1.91589 -0.00048 -0.00092 -0.00015 -0.00106 1.91483 A90 1.90294 0.00021 -0.00279 -0.00113 -0.00392 1.89902 A91 1.84498 -0.00024 -0.00008 0.00019 0.00010 1.84509 A92 1.70736 0.00008 0.00216 0.00089 0.00305 1.71042 A93 2.11564 0.00017 -0.00031 0.00038 0.00006 2.11570 A94 1.96742 -0.00018 0.00177 -0.00011 0.00167 1.96909 A95 1.87769 -0.00005 -0.00038 -0.00011 -0.00048 1.87721 A96 2.10226 -0.00062 -0.00320 -0.00155 -0.00475 2.09751 A97 1.91253 0.00005 0.00678 0.00381 0.01060 1.92313 A98 1.88560 -0.00019 -0.00777 -0.00400 -0.01177 1.87383 A99 1.93731 -0.00001 -0.00085 -0.00009 -0.00094 1.93636 A100 1.90051 0.00005 0.00081 0.00030 0.00114 1.90165 A101 1.91069 0.00003 -0.00280 -0.00122 -0.00403 1.90666 A102 1.91673 0.00006 0.00387 0.00120 0.00505 1.92178 A103 2.04386 -0.00017 -0.00106 -0.00034 -0.00140 2.04247 A104 1.93166 0.00019 0.00087 -0.00071 0.00016 1.93182 A105 1.86690 0.00023 0.00186 -0.00014 0.00172 1.86862 A106 1.93861 -0.00026 -0.00260 0.00062 -0.00197 1.93664 A107 1.91864 -0.00022 -0.00089 0.00063 -0.00026 1.91838 A108 1.90426 0.00010 0.00094 -0.00047 0.00047 1.90473 A109 1.90338 -0.00004 -0.00021 0.00010 -0.00011 1.90327 A110 3.21645 -0.00035 -0.00356 0.00123 -0.00231 3.21413 A111 3.15866 0.00041 -0.00261 0.00153 -0.00108 3.15758 A112 2.87290 0.00020 -0.00464 0.00571 0.00108 2.87398 A113 3.07379 -0.00007 0.00195 -0.00124 0.00071 3.07449 D1 0.09390 -0.00012 -0.00832 0.00265 -0.00567 0.08823 D2 2.46438 -0.00048 -0.00751 0.00229 -0.00521 2.45917 D3 -1.95290 -0.00021 -0.00623 0.00193 -0.00430 -1.95720 D4 -0.58208 -0.00016 0.02596 -0.00569 0.02028 -0.56181 D5 -2.97287 0.00064 0.02276 -0.00431 0.01844 -2.95443 D6 1.44979 -0.00048 0.02377 -0.00433 0.01945 1.46924 D7 0.41909 0.00000 -0.00197 -0.00135 -0.00331 0.41578 D8 -1.65724 0.00104 -0.00002 -0.00312 -0.00314 -1.66038 D9 2.57751 0.00075 0.00310 -0.00388 -0.00079 2.57672 D10 -3.11496 -0.00009 0.00646 -0.00169 0.00477 -3.11019 D11 -1.06326 -0.00014 0.00827 -0.00032 0.00796 -1.05530 D12 1.01044 0.00055 0.00727 0.00214 0.00940 1.01985 D13 -0.96699 0.00027 0.00936 -0.00449 0.00487 -0.96212 D14 1.08471 0.00022 0.01117 -0.00312 0.00806 1.09277 D15 -3.12477 0.00092 0.01017 -0.00066 0.00950 -3.11527 D16 1.10093 -0.00073 0.01538 -0.00561 0.00977 1.11070 D17 -3.13056 -0.00078 0.01719 -0.00424 0.01296 -3.11760 D18 -1.05685 -0.00009 0.01619 -0.00178 0.01440 -1.04245 D19 2.48880 0.00252 -0.01538 0.01031 -0.00506 2.48373 D20 -1.75236 0.00128 -0.01251 0.01002 -0.00248 -1.75484 D21 0.26356 0.00051 -0.00909 0.00737 -0.00172 0.26185 D22 -0.85622 -0.00097 0.00121 -0.00321 -0.00200 -0.85822 D23 -2.81856 -0.00221 0.00415 -0.00597 -0.00181 -2.82038 D24 1.26834 -0.00158 0.00570 -0.00413 0.00157 1.26991 D25 -2.98883 0.00033 0.00338 -0.00017 0.00321 -2.98563 D26 1.33201 -0.00091 0.00632 -0.00293 0.00340 1.33540 D27 -0.86428 -0.00027 0.00787 -0.00110 0.00678 -0.85750 D28 1.30288 0.00066 0.00273 -0.00070 0.00204 1.30492 D29 -0.65946 -0.00057 0.00568 -0.00346 0.00223 -0.65723 D30 -2.85574 0.00006 0.00723 -0.00162 0.00561 -2.85013 D31 2.47931 -0.00044 0.00803 -0.00819 -0.00016 2.47915 D32 -1.77390 -0.00024 0.00554 -0.00761 -0.00206 -1.77596 D33 0.25152 -0.00071 0.00842 -0.00797 0.00046 0.25199 D34 0.44144 0.00143 0.00844 -0.01400 -0.00556 0.43588 D35 -2.95438 0.00042 0.00028 -0.01305 -0.01278 -2.96716 D36 2.51416 0.00167 0.00649 -0.01366 -0.00716 2.50700 D37 -0.88165 0.00066 -0.00167 -0.01271 -0.01438 -0.89603 D38 -1.56272 0.00130 0.00503 -0.01316 -0.00812 -1.57084 D39 1.32465 0.00029 -0.00313 -0.01220 -0.01534 1.30931 D40 -0.65341 0.00019 -0.00307 0.00453 0.00146 -0.65195 D41 -2.76267 -0.00087 -0.00110 0.00323 0.00213 -2.76054 D42 1.37389 -0.00073 -0.00480 0.00467 -0.00013 1.37376 D43 -2.81097 0.00108 -0.00330 0.00482 0.00152 -2.80946 D44 1.36295 0.00002 -0.00133 0.00351 0.00218 1.36513 D45 -0.78367 0.00015 -0.00503 0.00495 -0.00008 -0.78375 D46 1.37659 0.00298 -0.00195 0.00402 0.00207 1.37867 D47 -0.73267 0.00192 0.00002 0.00272 0.00274 -0.72992 D48 -2.87929 0.00205 -0.00368 0.00416 0.00048 -2.87881 D49 -0.19417 -0.00104 -0.00374 0.00237 -0.00134 -0.19552 D50 2.92973 -0.00231 -0.00641 0.00067 -0.00575 2.92398 D51 -3.13571 0.00038 0.00352 0.00075 0.00432 -3.13139 D52 -0.01181 -0.00090 0.00084 -0.00095 -0.00008 -0.01189 D53 -2.92494 0.00064 0.01264 -0.00482 0.00781 -2.91714 D54 0.24057 0.00060 0.00758 0.00206 0.00964 0.25021 D55 -0.01087 0.00025 0.00585 -0.00463 0.00121 -0.00966 D56 -3.12854 0.00021 0.00079 0.00226 0.00304 -3.12550 D57 0.02939 0.00116 -0.00720 0.00615 -0.00107 0.02831 D58 -3.05809 0.00141 0.01143 0.00247 0.01406 -3.04402 D59 -3.13028 -0.00014 -0.00994 0.00440 -0.00559 -3.13587 D60 0.06543 0.00012 0.00869 0.00072 0.00954 0.07498 D61 2.97654 -0.00044 0.00669 -0.00421 0.00248 2.97902 D62 -0.03545 -0.00096 0.01073 -0.00892 0.00182 -0.03363 D63 -0.23824 -0.00072 -0.01782 0.00069 -0.01706 -0.25530 D64 3.03295 -0.00124 -0.01378 -0.00403 -0.01772 3.01523 D65 0.92029 0.00026 -0.00559 0.00477 -0.00081 0.91948 D66 -2.29083 0.00008 -0.00303 0.00317 0.00015 -2.29068 D67 -2.14308 0.00056 0.02078 -0.00047 0.02031 -2.12277 D68 0.92898 0.00038 0.02333 -0.00207 0.02127 0.95025 D69 -2.02724 -0.00022 -0.01700 0.00895 -0.00803 -2.03526 D70 -0.08260 0.00004 -0.01660 0.00939 -0.00720 -0.08979 D71 1.90805 -0.00002 -0.02130 0.01153 -0.00976 1.89829 D72 1.10060 0.00007 0.00901 0.00756 0.01656 1.11715 D73 3.04523 0.00033 0.00941 0.00800 0.01739 3.06262 D74 -1.24731 0.00027 0.00470 0.01014 0.01482 -1.23249 D75 -0.03608 -0.00039 0.00779 -0.00654 0.00127 -0.03482 D76 -3.13890 -0.00052 0.00434 -0.00330 0.00105 -3.13785 D77 2.96399 0.00016 0.00342 -0.00146 0.00195 2.96594 D78 -0.13882 0.00003 -0.00003 0.00178 0.00173 -0.13709 D79 0.02870 0.00043 -0.01030 0.00842 -0.00189 0.02682 D80 -3.13685 0.00046 -0.00526 0.00155 -0.00372 -3.14057 D81 -3.00036 -0.00005 -0.00689 0.00441 -0.00246 -3.00282 D82 0.11727 -0.00001 -0.00185 -0.00246 -0.00430 0.11298 D83 -3.05113 -0.00002 0.00819 0.00202 0.01022 -3.04091 D84 0.08530 -0.00004 0.00207 -0.00136 0.00071 0.08601 D85 0.12524 -0.00014 0.00511 0.00493 0.01006 0.13529 D86 -3.02152 -0.00016 -0.00101 0.00156 0.00055 -3.02097 D87 -3.09344 -0.00003 0.00080 -0.00121 -0.00041 -3.09386 D88 0.01269 0.00001 -0.00247 0.00125 -0.00122 0.01147 D89 0.04270 -0.00006 -0.00565 -0.00477 -0.01042 0.03228 D90 -3.13436 -0.00001 -0.00892 -0.00231 -0.01122 3.13761 D91 -2.99368 0.00005 -0.00987 -0.00384 -0.01374 -3.00742 D92 -0.52286 0.00014 -0.02749 -0.00579 -0.03325 -0.55611 D93 0.18192 0.00001 -0.00671 -0.00621 -0.01295 0.16897 D94 2.65274 0.00010 -0.02433 -0.00816 -0.03246 2.62028 D95 -0.05312 0.00001 0.00051 -0.00143 -0.00092 -0.05404 D96 3.05210 0.00006 -0.00287 0.00108 -0.00179 3.05031 D97 3.10128 0.00004 0.00763 -0.00614 0.00148 3.10276 D98 -0.01154 -0.00001 0.00155 0.00213 0.00368 -0.00785 D99 0.78643 0.00084 -0.00272 -0.00038 -0.00311 0.78332 D100 2.90023 0.00047 -0.00253 -0.00041 -0.00294 2.89729 D101 -1.22759 0.00039 0.00130 -0.00274 -0.00144 -1.22903 D102 -1.19347 0.00007 0.00095 -0.00259 -0.00164 -1.19511 D103 0.92033 -0.00030 0.00114 -0.00262 -0.00148 0.91885 D104 3.07569 -0.00038 0.00497 -0.00495 0.00003 3.07572 D105 2.97853 0.00100 -0.00423 -0.00045 -0.00469 2.97384 D106 -1.19086 0.00062 -0.00404 -0.00048 -0.00452 -1.19538 D107 0.96450 0.00054 -0.00021 -0.00281 -0.00302 0.96148 D108 -1.94320 0.00039 0.02152 0.01553 0.03705 -1.90614 D109 0.18599 0.00027 0.02054 0.01708 0.03763 0.22362 D110 2.28952 0.00014 0.02071 0.01782 0.03853 2.32805 D111 1.71685 0.00043 -0.04163 -0.01257 -0.05419 1.66266 D112 -0.58351 0.00024 -0.03926 -0.01240 -0.05167 -0.63517 D113 -2.51767 0.00033 -0.03960 -0.01265 -0.05226 -2.56993 D114 0.35732 -0.00002 0.01770 -0.00966 0.00804 0.36536 D115 2.45562 -0.00015 0.02208 -0.01227 0.00982 2.46543 D116 -1.80668 -0.00023 0.01632 -0.00837 0.00796 -1.79873 D117 -3.05730 0.00020 0.01339 -0.00409 0.00930 -3.04800 D118 -0.95900 0.00007 0.01778 -0.00670 0.01108 -0.94792 D119 1.06189 -0.00001 0.01202 -0.00280 0.00922 1.07111 D120 -2.54528 0.00015 0.00603 -0.00691 -0.00089 -2.54617 D121 -0.49343 0.00012 0.00567 -0.00680 -0.00114 -0.49457 D122 1.57537 -0.00000 0.00735 -0.00864 -0.00130 1.57407 D123 -0.47580 -0.00006 0.01099 -0.00994 0.00105 -0.47474 D124 1.57606 -0.00009 0.01063 -0.00983 0.00080 1.57686 D125 -2.63832 -0.00021 0.01231 -0.01167 0.00065 -2.63768 D126 1.55160 -0.00004 0.00479 -0.00571 -0.00092 1.55068 D127 -2.67974 -0.00007 0.00443 -0.00560 -0.00117 -2.68091 D128 -0.61093 -0.00019 0.00611 -0.00743 -0.00132 -0.61226 D129 -2.94118 0.00013 -0.01102 0.00212 -0.00889 -2.95007 D130 -0.86799 0.00014 -0.01205 0.00262 -0.00942 -0.87741 D131 1.19949 0.00014 -0.01081 0.00123 -0.00957 1.18992 D132 0.46910 -0.00006 -0.00638 -0.00359 -0.00997 0.45913 D133 2.54230 -0.00006 -0.00740 -0.00309 -0.01050 2.53180 D134 -1.67341 -0.00006 -0.00617 -0.00448 -0.01065 -1.68407 D135 -3.06137 -0.00014 -0.01558 0.00751 -0.00806 -3.06944 D136 -1.04586 0.00011 -0.01400 0.00634 -0.00767 -1.05353 D137 0.99628 -0.00015 -0.01762 0.00759 -0.01002 0.98626 D138 0.14802 -0.00008 -0.01753 0.00875 -0.00877 0.13926 D139 2.16353 0.00017 -0.01595 0.00758 -0.00837 2.15516 D140 -2.07751 -0.00009 -0.01957 0.00883 -0.01073 -2.08824 D141 -1.80997 0.00036 0.05900 0.04004 0.09904 -1.71093 D142 0.18810 0.00057 0.05756 0.03919 0.09676 0.28486 D143 2.56585 0.00060 0.05835 0.03953 0.09788 2.66373 D144 1.88492 -0.00014 -0.14230 -0.07059 -0.21286 1.67206 D145 -2.32997 -0.00016 -0.14201 -0.07040 -0.21244 -2.54242 D146 -0.22753 -0.00021 -0.14273 -0.07153 -0.21425 -0.44177 D147 0.87842 -0.00008 -0.03920 0.01684 -0.02236 0.85606 D148 2.96826 -0.00011 -0.03865 0.01712 -0.02153 2.94672 D149 -1.23964 -0.00016 -0.03923 0.01750 -0.02173 -1.26137 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.467617 0.001800 NO RMS Displacement 0.051108 0.001200 NO Predicted change in Energy=-1.413205D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:16:18 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.108386 14.429253 -1.384430 2 8 0 21.027843 14.200768 -2.530929 3 8 0 20.205161 13.729265 -0.036220 4 8 0 20.073751 16.059565 -0.977932 5 6 0 20.757957 17.069413 -1.733241 6 1 0 20.913015 16.725113 -2.759407 7 1 0 21.733588 17.247601 -1.265288 8 6 0 20.006810 18.398405 -1.704796 9 1 0 20.580071 19.097545 -2.329731 10 8 0 18.657042 18.291763 -2.278557 11 6 0 17.758888 19.086761 -1.551708 12 1 0 17.039911 19.557821 -2.224688 13 7 0 16.956953 18.185013 -0.628574 14 6 0 17.454200 16.993349 -0.217087 15 1 0 18.340670 16.545878 -0.648287 16 7 0 16.750451 16.470925 0.774800 17 6 0 15.708405 17.353642 1.006142 18 6 0 14.547552 17.237430 1.822472 19 8 0 14.167695 16.284232 2.511313 20 7 0 13.763449 18.412635 1.730500 21 1 0 12.967017 18.435684 2.358457 22 6 0 14.016787 19.479032 0.892604 23 7 0 13.173457 20.554282 0.988832 24 1 0 13.322289 21.256016 0.274414 25 1 0 12.204922 20.399312 1.236784 26 7 0 15.030385 19.520553 0.057487 27 6 0 15.844339 18.443906 0.142768 28 6 0 19.740400 19.036053 -0.331662 29 1 0 19.314735 18.276795 0.325977 30 6 0 18.609075 20.017653 -0.689775 31 1 0 18.086245 20.418759 0.180558 32 1 0 18.988891 20.847039 -1.298496 33 8 0 20.850566 19.592091 0.301676 34 78 0 17.506114 14.744567 1.612424 35 7 0 19.375055 15.577845 1.945765 36 7 0 15.563669 13.937573 1.405878 37 7 0 18.514389 12.940515 1.942136 38 1 0 17.960986 12.093500 1.815603 39 1 0 19.214895 13.013665 1.148104 40 1 0 19.008844 12.849669 2.829988 41 1 0 15.415956 13.051975 1.889715 42 1 0 14.923660 14.637423 1.820880 43 1 0 15.321226 13.801698 0.423245 44 1 0 19.509509 16.629674 1.990545 45 1 0 19.743464 15.256110 2.842451 46 1 0 19.991932 15.199668 1.204433 47 15 0 21.377568 18.711579 1.665069 48 8 0 22.474103 17.784724 1.246084 49 8 0 20.110970 18.186805 2.332717 50 8 0 21.914984 19.964733 2.549772 51 6 0 23.304325 20.290877 2.561911 52 1 0 23.514288 21.081565 1.829730 53 1 0 23.544211 20.661103 3.563714 54 1 0 23.913867 19.413369 2.329463 55 8 0 18.518836 14.227206 -1.829422 56 6 0 18.170094 14.576973 -3.172607 57 1 0 18.867673 14.124872 -3.882985 58 1 0 17.158496 14.198180 -3.350889 59 1 0 18.173877 15.667097 -3.308443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1043172 0.0902392 0.0691292 Leave Link 202 at Mon Dec 8 20:16:18 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4939.0152509017 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:16:18 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16198 LenP2D= 54167. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.50D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 570 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:16:18 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:16:18 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.022907 0.018090 -0.162291 Rot= 0.999998 -0.001330 0.001240 0.000253 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30472107439 Leave Link 401 at Mon Dec 8 20:16:20 2025, MaxMem= 4026531840 cpu: 40.7 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50540395113 DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50540395113 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 6.48D-03 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= 1.281 Goal= None Shift= 0.000 GapD= 1.281 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=1.88D-02 OVMax= 3.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 E= -2465.51755069899 Delta-E= -0.012146747860 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51755069899 IErMin= 2 ErrMin= 4.76D-04 ErrMax= 4.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 6.48D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: -0.753D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.750D-01 0.107D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=2.85D-03 DE=-1.21D-02 OVMax= 3.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 1.09D+00 E= -2465.51762739612 Delta-E= -0.000076697124 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51762739612 IErMin= 3 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 8.28D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.481D-01 0.610D+00 0.438D+00 Coeff-En: 0.000D+00 0.237D-01 0.976D+00 Coeff: -0.480D-01 0.608D+00 0.440D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.35D-03 DE=-7.67D-05 OVMax= 1.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.10D+00 5.42D-01 E= -2465.51768644399 Delta-E= -0.000059047872 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51768644399 IErMin= 4 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 8.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.146D+00 0.227D+00 0.639D+00 Coeff: -0.123D-01 0.146D+00 0.227D+00 0.639D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=3.71D-04 DE=-5.90D-05 OVMax= 4.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 1.10D+00 6.15D-01 7.51D-01 E= -2465.51769007726 Delta-E= -0.000003633272 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51769007726 IErMin= 5 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-07 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.393D-01 0.102D+00 0.384D+00 0.478D+00 Coeff: -0.351D-02 0.393D-01 0.102D+00 0.384D+00 0.478D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.28D-04 DE=-3.63D-06 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.10D+00 6.14D-01 8.18D-01 6.12D-01 E= -2465.51769077652 Delta-E= -0.000000699262 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51769077652 IErMin= 6 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-08 BMatP= 9.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.111D-02 0.211D-01 0.109D+00 0.249D+00 0.622D+00 Coeff: -0.105D-03-0.111D-02 0.211D-01 0.109D+00 0.249D+00 0.622D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=3.86D-05 DE=-6.99D-07 OVMax= 5.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 1.10D+00 6.19D-01 8.22D-01 6.51D-01 CP: 6.83D-01 E= -2465.51769082321 Delta-E= -0.000000046691 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51769082321 IErMin= 7 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-09 BMatP= 6.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.374D-02 0.437D-02 0.330D-01 0.107D+00 0.353D+00 Coeff-Com: 0.507D+00 Coeff: 0.193D-03-0.374D-02 0.437D-02 0.330D-01 0.107D+00 0.353D+00 Coeff: 0.507D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.37D-05 DE=-4.67D-08 OVMax= 1.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.10D+00 6.20D-01 8.23D-01 6.59D-01 CP: 7.33D-01 6.52D-01 E= -2465.51769082903 Delta-E= -0.000000005819 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51769082903 IErMin= 8 ErrMin= 9.14D-07 ErrMax= 9.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 7.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.210D-02 0.372D-03 0.794D-02 0.355D-01 0.138D+00 Coeff-Com: 0.292D+00 0.529D+00 Coeff: 0.122D-03-0.210D-02 0.372D-03 0.794D-02 0.355D-01 0.138D+00 Coeff: 0.292D+00 0.529D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=5.73D-06 DE=-5.82D-09 OVMax= 4.90D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.10D+00 6.20D-01 8.24D-01 6.64D-01 CP: 7.44D-01 7.05D-01 7.47D-01 E= -2465.51769082965 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51769082965 IErMin= 9 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-04-0.600D-03-0.383D-03-0.213D-03 0.439D-02 0.249D-01 Coeff-Com: 0.850D-01 0.277D+00 0.610D+00 Coeff: 0.391D-04-0.600D-03-0.383D-03-0.213D-03 0.439D-02 0.249D-01 Coeff: 0.850D-01 0.277D+00 0.610D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=2.71D-06 DE=-6.18D-10 OVMax= 2.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.10D+00 6.20D-01 8.24D-01 6.64D-01 CP: 7.48D-01 7.29D-01 8.55D-01 8.62D-01 E= -2465.51769082995 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51769082995 IErMin=10 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 7.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-05 0.524D-05-0.303D-03-0.155D-02-0.358D-02-0.884D-02 Coeff-Com: 0.152D-02 0.798D-01 0.380D+00 0.553D+00 Coeff: 0.285D-05 0.524D-05-0.303D-03-0.155D-02-0.358D-02-0.884D-02 Coeff: 0.152D-02 0.798D-01 0.380D+00 0.553D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.71D-06 DE=-3.01D-10 OVMax= 1.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.60D-09 CP: 1.00D+00 1.10D+00 6.20D-01 8.24D-01 6.64D-01 CP: 7.49D-01 7.40D-01 8.85D-01 9.57D-01 6.87D-01 E= -2465.51769082974 Delta-E= 0.000000000210 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.51769082995 IErMin=11 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-05 0.108D-03-0.111D-03-0.867D-03-0.288D-02-0.963D-02 Coeff-Com: -0.141D-01-0.217D-02 0.117D+00 0.330D+00 0.583D+00 Coeff: -0.493D-05 0.108D-03-0.111D-03-0.867D-03-0.288D-02-0.963D-02 Coeff: -0.141D-01-0.217D-02 0.117D+00 0.330D+00 0.583D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=6.56D-07 DE= 2.10D-10 OVMax= 6.79D-07 SCF Done: E(RB3LYP) = -2465.51769083 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0386 KE= 2.373848589906D+03 PE=-1.564817674003D+04 EE= 5.869795208390D+03 Leave Link 502 at Mon Dec 8 20:16:55 2025, MaxMem= 4026531840 cpu: 834.3 elap: 34.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:16:55 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= 19306 NPrTT= 120500 LenC2= 16198 LenP2D= 54167. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:16:55 2025, MaxMem= 4026531840 cpu: 9.5 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:16:55 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:17:06 2025, MaxMem= 4026531840 cpu: 252.6 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.11911223D+00-2.71951122D-01 9.66791055D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025171 0.001494121 -0.000336870 2 8 -0.000163021 -0.000201320 0.000290454 3 8 -0.000221354 -0.001050755 -0.000222573 4 8 -0.000001479 -0.000036920 -0.001006859 5 6 0.000461102 -0.001056752 0.000695208 6 1 -0.000597927 0.000086920 -0.000292417 7 1 0.000027738 0.000662092 -0.000441786 8 6 0.001961347 -0.001536007 -0.000041905 9 1 0.000194573 0.000306244 0.000546305 10 8 -0.001213250 -0.001327019 -0.001499405 11 6 -0.001101035 0.000888007 0.002490818 12 1 0.000129553 0.000170350 0.000070600 13 7 -0.001210874 -0.000381281 -0.002560851 14 6 -0.001509362 -0.000796276 0.000160919 15 1 -0.000090305 -0.000713154 0.000104747 16 7 0.000784862 0.000281976 0.000887328 17 6 -0.000156761 0.000187581 -0.000133668 18 6 -0.000083696 -0.000136540 -0.000719281 19 8 -0.000213025 -0.000034109 0.000266050 20 7 0.000114750 -0.000066466 0.000205050 21 1 -0.000056711 -0.000100249 -0.000141897 22 6 -0.000706708 0.001265857 0.000237799 23 7 0.000183654 -0.000662487 -0.000513707 24 1 -0.000048557 -0.000393411 0.000146956 25 1 0.000512894 0.000078890 0.000218688 26 7 0.000226045 -0.000091391 -0.000000475 27 6 0.000348519 0.000944961 0.000294071 28 6 -0.001221610 0.001243928 -0.001951442 29 1 0.001040294 0.000953150 0.000323284 30 6 0.002403038 -0.000479671 0.001351304 31 1 -0.000467298 0.000148209 0.000131302 32 1 -0.000159054 -0.000092493 0.000440247 33 8 0.000466312 -0.000362147 0.001800695 34 78 0.000181493 0.000005925 0.000791430 35 7 0.000309051 0.002715739 -0.001176901 36 7 -0.000120778 -0.000683225 0.000069921 37 7 -0.001145156 0.000259570 -0.001773155 38 1 0.000019271 0.000023427 -0.000069917 39 1 0.000380310 -0.000297320 0.000947824 40 1 0.000378875 0.000415152 0.000270872 41 1 0.000036904 0.000052532 -0.000160741 42 1 0.000126627 0.000026213 -0.000211671 43 1 -0.000347098 0.000071663 0.000155337 44 1 0.000379595 -0.001684012 -0.000107113 45 1 0.000211072 0.000087261 0.000311201 46 1 0.000425522 0.000582197 0.001071095 47 15 -0.002124903 -0.001460570 -0.003060516 48 8 0.000772185 0.000012052 0.000458107 49 8 -0.000141725 0.000208768 -0.000160451 50 8 0.000336051 0.001059685 0.002493047 51 6 -0.000259138 0.000029730 -0.001105106 52 1 -0.000095588 -0.000124745 0.000012505 53 1 0.000087477 0.000042178 0.000032116 54 1 0.000053383 0.000069677 0.000158679 55 8 0.000840794 -0.000668195 0.000149273 56 6 -0.000034712 0.000406980 0.000285944 57 1 -0.000024955 -0.000033035 -0.000188489 58 1 0.000174019 0.000002075 -0.000027676 59 1 -0.000076401 -0.000313560 0.000035695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060516 RMS 0.000808696 Leave Link 716 at Mon Dec 8 20:17:06 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 0.004299322 RMS 0.000852374 Search for a local minimum. Step number 94 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85237D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 DE= -1.77D-04 DEPred=-1.41D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.1866D+00 1.3104D+00 Trust test= 1.25D+00 RLast= 4.37D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 ITU= 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 ITU= 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00058 0.00119 0.00203 0.00253 0.00367 Eigenvalues --- 0.00660 0.00810 0.00927 0.01067 0.01368 Eigenvalues --- 0.01503 0.01608 0.01660 0.01703 0.01781 Eigenvalues --- 0.01924 0.01993 0.02080 0.02153 0.02226 Eigenvalues --- 0.02390 0.02569 0.02669 0.02774 0.03005 Eigenvalues --- 0.03069 0.03343 0.03405 0.03542 0.03670 Eigenvalues --- 0.03841 0.04016 0.04168 0.04309 0.04445 Eigenvalues --- 0.05036 0.05152 0.05423 0.05597 0.05856 Eigenvalues --- 0.06036 0.06098 0.06317 0.06696 0.06968 Eigenvalues --- 0.07289 0.07512 0.08022 0.08565 0.09286 Eigenvalues --- 0.09918 0.09946 0.10266 0.10429 0.10607 Eigenvalues --- 0.10959 0.11879 0.12083 0.12211 0.12626 Eigenvalues --- 0.13296 0.13627 0.14425 0.14647 0.15132 Eigenvalues --- 0.15258 0.15506 0.15691 0.15723 0.15782 Eigenvalues --- 0.15859 0.15907 0.15966 0.15976 0.16006 Eigenvalues --- 0.16017 0.16147 0.16197 0.16380 0.16440 Eigenvalues --- 0.16530 0.16980 0.17263 0.17412 0.17578 Eigenvalues --- 0.17885 0.18748 0.19444 0.20398 0.21502 Eigenvalues --- 0.21673 0.22016 0.22292 0.22689 0.23594 Eigenvalues --- 0.23979 0.24161 0.24499 0.24951 0.25022 Eigenvalues --- 0.25169 0.25556 0.26118 0.26290 0.26761 Eigenvalues --- 0.28288 0.28793 0.29220 0.30430 0.31876 Eigenvalues --- 0.32261 0.32728 0.33412 0.33576 0.34068 Eigenvalues --- 0.34172 0.34287 0.34315 0.34322 0.34394 Eigenvalues --- 0.34456 0.34474 0.34557 0.34634 0.34725 Eigenvalues --- 0.34996 0.35070 0.35353 0.35930 0.36361 Eigenvalues --- 0.36857 0.37953 0.38245 0.40408 0.41996 Eigenvalues --- 0.42191 0.42717 0.42934 0.43274 0.43385 Eigenvalues --- 0.43482 0.43617 0.43797 0.43923 0.44082 Eigenvalues --- 0.44303 0.44783 0.45245 0.47499 0.47870 Eigenvalues --- 0.49161 0.49738 0.50466 0.52097 0.54452 Eigenvalues --- 0.55991 0.58024 0.60866 0.62615 0.64329 Eigenvalues --- 0.65276 0.66931 0.70371 0.72977 0.80917 Eigenvalues --- 0.89517 1.05398 1.85679 2.52041 4.90983 Eigenvalues --- 31.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 RFO step: Lambda=-2.88213814D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.77D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1880427269D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 2.04D-04 Info= 0 Equed=N FErr= 8.90D-13 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.22560 1.48287 -1.70846 Iteration 1 RMS(Cart)= 0.03821749 RMS(Int)= 0.00174105 Iteration 2 RMS(Cart)= 0.00261842 RMS(Int)= 0.00004479 Iteration 3 RMS(Cart)= 0.00001289 RMS(Int)= 0.00004368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004368 ITry= 1 IFail=0 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 1.19D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81059 -0.00029 0.00003 -0.00008 -0.00005 2.81054 R2 2.87650 0.00027 0.00015 -0.00022 -0.00007 2.87643 R3 3.17584 0.00037 -0.00242 0.00044 -0.00198 3.17386 R4 3.14258 -0.00083 0.00396 -0.00087 0.00309 3.14567 R5 2.71123 -0.00050 -0.00068 0.00012 -0.00055 2.71067 R6 2.06630 0.00016 0.00021 -0.00012 0.00009 2.06638 R7 2.07232 -0.00006 0.00003 -0.00009 -0.00006 2.07227 R8 2.88531 0.00084 -0.00027 0.00038 0.00011 2.88542 R9 2.07695 -0.00001 0.00042 -0.00011 0.00031 2.07727 R10 2.77889 0.00169 -0.00339 0.00174 -0.00165 2.77724 R11 2.90494 0.00170 -0.00057 0.00116 0.00057 2.90551 R12 2.65034 0.00167 -0.00157 0.00118 -0.00038 2.64996 R13 2.06294 -0.00006 -0.00008 0.00002 -0.00006 2.06289 R14 2.87116 -0.00088 0.00232 -0.00074 0.00158 2.87273 R15 2.88597 0.00041 -0.00125 0.00065 -0.00059 2.88538 R16 2.56101 -0.00033 0.00051 -0.00005 0.00045 2.56146 R17 2.60474 0.00001 -0.00029 0.00033 0.00001 2.60475 R18 2.04579 0.00018 -0.00058 0.00038 -0.00019 2.04560 R19 2.50132 -0.00110 0.00018 -0.00048 -0.00026 2.50106 R20 2.61750 0.00024 -0.00024 -0.00002 -0.00023 2.61727 R21 3.89712 -0.00098 -0.00137 0.00130 -0.00007 3.89705 R22 2.69077 -0.00003 0.00045 -0.00001 0.00045 2.69122 R23 2.64060 0.00010 -0.00081 0.00055 -0.00028 2.64031 R24 2.33546 0.00024 -0.00033 0.00006 -0.00026 2.33520 R25 2.67540 0.00001 -0.00054 0.00009 -0.00045 2.67495 R26 1.91708 -0.00005 0.00003 -0.00001 0.00002 1.91711 R27 2.60717 0.00016 -0.00010 0.00018 0.00009 2.60726 R28 2.58874 -0.00118 0.00212 -0.00066 0.00146 2.59020 R29 2.48305 0.00008 -0.00102 0.00037 -0.00065 2.48240 R30 1.91318 -0.00038 0.00069 -0.00022 0.00047 1.91365 R31 1.91185 -0.00045 0.00087 -0.00026 0.00061 1.91246 R32 2.55565 -0.00012 0.00080 -0.00021 0.00059 2.55624 R33 2.06158 -0.00087 0.00146 -0.00042 0.00104 2.06262 R34 2.91023 -0.00034 0.00004 -0.00114 -0.00110 2.90912 R35 2.63396 -0.00065 -0.00039 -0.00029 -0.00068 2.63328 R36 2.06293 0.00038 -0.00034 0.00029 -0.00005 2.06288 R37 2.07240 -0.00037 0.00045 -0.00030 0.00014 2.07255 R38 3.22467 -0.00128 0.00365 -0.00099 0.00266 3.22733 R39 3.91789 0.00189 -0.00116 0.00105 -0.00010 3.91779 R40 3.99399 0.00050 -0.00039 0.00041 0.00002 3.99401 R41 3.95487 -0.00061 0.00278 -0.00191 0.00087 3.95574 R42 2.00563 -0.00163 0.00206 -0.00118 0.00088 2.00651 R43 1.93019 0.00032 -0.00028 0.00024 -0.00004 1.93015 R44 1.95760 -0.00073 0.00351 -0.00356 -0.00004 1.95756 R45 1.92734 -0.00013 -0.00011 -0.00001 -0.00012 1.92722 R46 1.95623 -0.00014 -0.00050 0.00005 -0.00046 1.95578 R47 1.92975 -0.00008 0.00015 -0.00012 0.00003 1.92978 R48 1.92687 -0.00002 -0.00013 0.00001 -0.00012 1.92675 R49 2.00573 -0.00048 -0.00059 0.00019 -0.00040 2.00533 R50 1.92809 0.00038 -0.00023 0.00025 0.00002 1.92812 R51 2.82638 0.00043 0.00036 -0.00007 0.00029 2.82668 R52 2.88170 -0.00002 -0.00143 -0.00019 -0.00162 2.88008 R53 3.07155 0.00173 -0.00507 0.00188 -0.00319 3.06836 R54 2.69694 -0.00021 0.00036 -0.00019 0.00017 2.69711 R55 2.07471 -0.00012 0.00076 -0.00009 0.00067 2.07537 R56 2.06856 0.00006 -0.00165 0.00018 -0.00147 2.06709 R57 2.06629 -0.00006 0.00027 -0.00004 0.00023 2.06651 R58 2.70442 -0.00009 -0.00024 0.00008 -0.00016 2.70426 R59 2.06633 0.00012 -0.00019 0.00021 0.00001 2.06635 R60 2.06888 -0.00016 0.00056 -0.00036 0.00020 2.06908 R61 2.07598 -0.00032 0.00042 -0.00022 0.00020 2.07618 A1 2.18073 -0.00043 0.00006 0.00005 0.00010 2.18083 A2 1.92647 -0.00041 0.00089 -0.00029 0.00059 1.92707 A3 1.94547 -0.00035 0.00069 -0.00062 0.00007 1.94554 A4 1.80614 0.00147 0.00010 0.00050 0.00061 1.80675 A5 1.81512 -0.00104 0.00302 -0.00200 0.00101 1.81614 A6 1.73441 0.00124 -0.00638 0.00319 -0.00319 1.73122 A7 2.14795 -0.00334 -0.00240 0.00253 0.00013 2.14808 A8 1.91777 -0.00177 -0.00032 -0.00024 -0.00057 1.91721 A9 1.89020 -0.00027 -0.00796 0.00377 -0.00419 1.88600 A10 1.94791 0.00430 0.00008 0.00030 0.00038 1.94829 A11 1.90230 0.00067 0.00269 -0.00062 0.00205 1.90435 A12 1.94048 -0.00136 0.00395 -0.00277 0.00118 1.94166 A13 1.86325 -0.00158 0.00139 -0.00028 0.00109 1.86433 A14 1.86136 -0.00152 0.00054 -0.00095 -0.00044 1.86093 A15 1.96186 -0.00019 0.00491 -0.00149 0.00345 1.96531 A16 2.05212 0.00278 -0.00790 0.00465 -0.00325 2.04887 A17 1.87867 0.00082 -0.00063 0.00086 0.00022 1.87889 A18 1.91180 -0.00070 0.00257 -0.00313 -0.00057 1.91123 A19 1.79213 -0.00123 0.00100 -0.00020 0.00080 1.79293 A20 1.92249 0.00025 -0.00082 0.00043 -0.00042 1.92207 A21 1.92504 -0.00106 -0.00067 0.00001 -0.00065 1.92438 A22 1.89280 0.00276 -0.00097 0.00004 -0.00094 1.89186 A23 1.85616 -0.00018 0.00256 -0.00082 0.00174 1.85790 A24 1.85776 0.00036 -0.00135 0.00157 0.00022 1.85798 A25 2.03931 0.00147 -0.00146 0.00001 -0.00145 2.03786 A26 1.88882 -0.00319 0.00188 -0.00083 0.00106 1.88988 A27 2.10912 0.00058 0.00279 -0.00245 0.00030 2.10942 A28 2.28442 -0.00096 -0.00439 0.00195 -0.00248 2.28194 A29 1.86650 0.00012 0.00009 -0.00022 -0.00016 1.86634 A30 2.14475 0.00064 0.00002 0.00028 0.00026 2.14500 A31 1.96005 -0.00002 -0.00084 0.00036 -0.00043 1.95963 A32 2.17815 -0.00065 0.00076 -0.00066 0.00006 2.17821 A33 1.84795 0.00042 0.00083 -0.00004 0.00069 1.84864 A34 2.02633 -0.00214 0.00609 -0.00148 0.00434 2.03068 A35 2.40581 0.00170 -0.00821 0.00198 -0.00642 2.39939 A36 2.28773 0.00057 0.00044 -0.00005 0.00037 2.28810 A37 1.89743 -0.00047 -0.00029 -0.00016 -0.00041 1.89702 A38 2.09118 -0.00001 -0.00050 0.00039 -0.00014 2.09105 A39 2.25631 0.00030 -0.00058 0.00011 -0.00047 2.25584 A40 1.92467 -0.00009 0.00027 -0.00031 -0.00003 1.92464 A41 2.10158 -0.00021 0.00041 0.00015 0.00055 2.10212 A42 1.99703 -0.00009 0.00096 -0.00005 0.00087 1.99791 A43 2.18875 0.00013 0.00010 0.00004 0.00013 2.18888 A44 2.09731 -0.00004 -0.00110 0.00003 -0.00110 2.09622 A45 2.03867 0.00005 -0.00094 0.00002 -0.00092 2.03775 A46 2.15564 -0.00011 -0.00013 0.00014 0.00000 2.15564 A47 2.08832 0.00006 0.00098 -0.00010 0.00088 2.08920 A48 1.98666 -0.00014 -0.00402 0.00017 -0.00402 1.98263 A49 2.07868 0.00005 -0.00403 0.00034 -0.00387 2.07481 A50 2.00408 0.00013 -0.00424 0.00041 -0.00405 2.00002 A51 1.98127 -0.00004 0.00014 -0.00009 0.00004 1.98131 A52 1.85223 -0.00010 0.00060 -0.00017 0.00041 1.85265 A53 2.21437 -0.00002 -0.00072 0.00035 -0.00037 2.21400 A54 2.21626 0.00013 0.00022 -0.00028 -0.00005 2.21621 A55 1.89378 0.00014 -0.00348 0.00175 -0.00172 1.89206 A56 1.75584 0.00067 0.00272 -0.00030 0.00240 1.75824 A57 2.01897 0.00072 -0.00178 0.00085 -0.00093 2.01805 A58 1.87250 0.00049 -0.00232 0.00194 -0.00037 1.87213 A59 1.89073 -0.00101 0.00655 -0.00284 0.00371 1.89444 A60 2.02250 -0.00086 -0.00243 -0.00090 -0.00331 2.01919 A61 1.72307 0.00004 -0.00307 0.00221 -0.00086 1.72220 A62 1.99030 -0.00090 0.00202 -0.00179 0.00023 1.99053 A63 1.91826 0.00080 -0.00213 0.00114 -0.00100 1.91726 A64 1.98301 0.00076 -0.00073 0.00022 -0.00051 1.98250 A65 1.93552 -0.00060 0.00035 -0.00010 0.00024 1.93576 A66 1.90765 -0.00008 0.00294 -0.00133 0.00161 1.90927 A67 1.98579 -0.00364 -0.00414 0.00001 -0.00413 1.98165 A68 1.63000 -0.00168 0.00474 -0.00107 0.00366 1.63365 A69 1.51394 0.00111 -0.00258 0.00036 -0.00222 1.51172 A70 1.45738 0.00128 -0.00150 0.00031 -0.00120 1.45619 A71 1.70019 -0.00066 -0.00097 0.00042 -0.00055 1.69965 A72 2.11683 0.00051 0.00881 -0.00280 0.00600 2.12283 A73 1.91738 -0.00010 -0.00002 -0.00052 -0.00056 1.91682 A74 1.84940 0.00115 -0.00524 0.00362 -0.00162 1.84779 A75 1.80229 -0.00028 -0.00185 -0.00018 -0.00206 1.80024 A76 1.89289 -0.00089 -0.00046 -0.00013 -0.00057 1.89231 A77 1.87388 -0.00059 -0.00213 0.00013 -0.00201 1.87187 A78 2.00236 -0.00005 0.00128 0.00007 0.00135 2.00371 A79 1.84512 -0.00013 -0.00097 -0.00069 -0.00166 1.84346 A80 1.94232 0.00042 -0.00147 0.00085 -0.00063 1.94170 A81 1.88316 0.00013 -0.00087 0.00102 0.00016 1.88332 A82 1.88238 -0.00025 0.00014 0.00005 0.00019 1.88257 A83 1.90597 -0.00013 0.00199 -0.00140 0.00059 1.90656 A84 2.02088 0.00008 0.00284 -0.00106 0.00177 2.02265 A85 1.71196 0.00098 -0.00432 0.00253 -0.00178 1.71018 A86 2.03456 -0.00064 0.00080 -0.00062 0.00016 2.03473 A87 1.89929 -0.00020 0.00249 -0.00123 0.00127 1.90055 A88 1.87239 0.00028 -0.00096 0.00068 -0.00029 1.87209 A89 1.91483 -0.00052 -0.00102 -0.00028 -0.00130 1.91353 A90 1.89902 0.00058 -0.00327 0.00085 -0.00242 1.89660 A91 1.84509 -0.00008 -0.00005 0.00098 0.00093 1.84602 A92 1.71042 -0.00015 0.00254 0.00002 0.00255 1.71297 A93 2.11570 0.00035 -0.00025 0.00134 0.00108 2.11679 A94 1.96909 -0.00056 0.00189 -0.00153 0.00036 1.96945 A95 1.87721 -0.00020 -0.00043 -0.00169 -0.00213 1.87508 A96 2.09751 -0.00132 -0.00381 -0.00203 -0.00584 2.09167 A97 1.92313 -0.00016 0.00818 -0.00016 0.00803 1.93116 A98 1.87383 0.00011 -0.00929 0.00048 -0.00880 1.86503 A99 1.93636 0.00015 -0.00094 0.00069 -0.00026 1.93610 A100 1.90165 0.00001 0.00095 -0.00009 0.00091 1.90256 A101 1.90666 0.00002 -0.00330 -0.00001 -0.00332 1.90335 A102 1.92178 -0.00013 0.00445 -0.00093 0.00350 1.92528 A103 2.04247 0.00013 -0.00122 -0.00068 -0.00190 2.04057 A104 1.93182 0.00021 0.00078 -0.00010 0.00068 1.93251 A105 1.86862 -0.00003 0.00198 -0.00186 0.00012 1.86874 A106 1.93664 0.00002 -0.00266 0.00277 0.00011 1.93675 A107 1.91838 -0.00014 -0.00082 0.00079 -0.00003 1.91835 A108 1.90473 -0.00002 0.00091 -0.00139 -0.00048 1.90424 A109 1.90327 -0.00004 -0.00020 -0.00020 -0.00040 1.90287 A110 3.21413 0.00045 -0.00356 0.00078 -0.00276 3.21137 A111 3.15758 0.00062 -0.00248 0.00073 -0.00175 3.15583 A112 2.87398 -0.00012 -0.00372 0.00175 -0.00195 2.87203 A113 3.07449 -0.00008 0.00182 -0.00044 0.00138 3.07588 D1 0.08823 -0.00002 -0.00839 -0.00083 -0.00922 0.07901 D2 2.45917 0.00027 -0.00759 -0.00059 -0.00818 2.45099 D3 -1.95720 -0.00009 -0.00630 -0.00162 -0.00792 -1.96512 D4 -0.56181 -0.00072 0.02675 -0.01754 0.00921 -0.55259 D5 -2.95443 0.00100 0.02360 -0.01543 0.00817 -2.94626 D6 1.46924 -0.00068 0.02470 -0.01645 0.00826 1.47750 D7 0.41578 0.00030 -0.00243 0.00482 0.00239 0.41818 D8 -1.66038 0.00067 -0.00072 0.00346 0.00274 -1.65764 D9 2.57672 0.00030 0.00247 0.00130 0.00377 2.58049 D10 -3.11019 0.00051 0.00659 -0.00271 0.00389 -3.10630 D11 -1.05530 0.00045 0.00886 -0.00308 0.00580 -1.04950 D12 1.01985 0.00074 0.00833 -0.00104 0.00727 1.02711 D13 -0.96212 0.00034 0.00909 -0.00481 0.00428 -0.95784 D14 1.09277 0.00028 0.01136 -0.00518 0.00620 1.09897 D15 -3.11527 0.00056 0.01083 -0.00314 0.00766 -3.10761 D16 1.11070 -0.00057 0.01534 -0.00727 0.00808 1.11878 D17 -3.11760 -0.00063 0.01761 -0.00764 0.01000 -3.10760 D18 -1.04245 -0.00035 0.01708 -0.00560 0.01146 -1.03099 D19 2.48373 0.00292 -0.01428 0.00680 -0.00746 2.47627 D20 -1.75484 0.00147 -0.01125 0.00534 -0.00589 -1.76073 D21 0.26185 0.00044 -0.00815 0.00208 -0.00607 0.25578 D22 -0.85822 -0.00027 0.00058 0.00168 0.00226 -0.85596 D23 -2.82038 -0.00115 0.00314 -0.00094 0.00221 -2.81817 D24 1.26991 -0.00098 0.00523 -0.00009 0.00513 1.27504 D25 -2.98563 0.00030 0.00361 0.00211 0.00572 -2.97991 D26 1.33540 -0.00058 0.00617 -0.00051 0.00567 1.34107 D27 -0.85750 -0.00041 0.00825 0.00034 0.00860 -0.84890 D28 1.30492 0.00026 0.00280 0.00251 0.00531 1.31023 D29 -0.65723 -0.00062 0.00535 -0.00012 0.00526 -0.65198 D30 -2.85013 -0.00045 0.00744 0.00073 0.00818 -2.84195 D31 2.47915 0.00051 0.00682 -0.00398 0.00285 2.48200 D32 -1.77596 0.00194 0.00426 -0.00206 0.00221 -1.77375 D33 0.25199 -0.00051 0.00730 -0.00343 0.00388 0.25587 D34 0.43588 0.00187 0.00595 -0.00526 0.00070 0.43657 D35 -2.96716 0.00044 -0.00264 -0.00934 -0.01200 -2.97915 D36 2.50700 0.00225 0.00393 -0.00438 -0.00044 2.50656 D37 -0.89603 0.00082 -0.00467 -0.00845 -0.01313 -0.90916 D38 -1.57084 0.00231 0.00247 -0.00389 -0.00141 -1.57226 D39 1.30931 0.00088 -0.00613 -0.00796 -0.01411 1.29520 D40 -0.65195 0.00001 -0.00229 0.00245 0.00015 -0.65180 D41 -2.76054 -0.00051 -0.00046 0.00164 0.00117 -2.75937 D42 1.37376 -0.00036 -0.00413 0.00379 -0.00034 1.37342 D43 -2.80946 0.00054 -0.00248 0.00309 0.00061 -2.80885 D44 1.36513 0.00002 -0.00064 0.00227 0.00163 1.36677 D45 -0.78375 0.00016 -0.00432 0.00443 0.00012 -0.78363 D46 1.37867 0.00156 -0.00120 0.00167 0.00047 1.37914 D47 -0.72992 0.00104 0.00064 0.00085 0.00150 -0.72843 D48 -2.87881 0.00119 -0.00304 0.00301 -0.00002 -2.87882 D49 -0.19552 -0.00088 -0.00350 -0.00147 -0.00492 -0.20044 D50 2.92398 -0.00250 -0.00678 -0.00295 -0.00975 2.91424 D51 -3.13139 0.00041 0.00398 0.00134 0.00543 -3.12596 D52 -0.01189 -0.00120 0.00070 -0.00014 0.00060 -0.01129 D53 -2.91714 0.00144 0.01256 0.00004 0.01257 -2.90457 D54 0.25021 0.00131 0.00865 0.00410 0.01275 0.26296 D55 -0.00966 0.00024 0.00527 -0.00392 0.00132 -0.00834 D56 -3.12550 0.00011 0.00136 0.00014 0.00149 -3.12400 D57 0.02831 0.00164 -0.00639 0.00418 -0.00226 0.02605 D58 -3.04402 0.00171 0.01294 -0.00107 0.01222 -3.03181 D59 -3.13587 0.00001 -0.00975 0.00268 -0.00719 3.14012 D60 0.07498 0.00008 0.00958 -0.00256 0.00729 0.08226 D61 2.97902 -0.00060 0.00628 -0.00490 0.00136 2.98037 D62 -0.03363 -0.00142 0.00957 -0.00656 0.00304 -0.03059 D63 -0.25530 -0.00097 -0.01907 0.00186 -0.01703 -0.27233 D64 3.01523 -0.00179 -0.01577 0.00020 -0.01535 2.99988 D65 0.91948 0.00051 -0.00496 0.00443 -0.00052 0.91896 D66 -2.29068 0.00026 -0.00255 0.00381 0.00126 -2.28941 D67 -2.12277 0.00079 0.02233 -0.00289 0.01942 -2.10335 D68 0.95025 0.00054 0.02473 -0.00351 0.02121 0.97146 D69 -2.03526 -0.00020 -0.01633 0.01035 -0.00594 -2.04120 D70 -0.08979 0.00007 -0.01580 0.01041 -0.00536 -0.09516 D71 1.89829 -0.00021 -0.02040 0.01215 -0.00823 1.89005 D72 1.11715 0.00028 0.01143 0.00399 0.01541 1.13256 D73 3.06262 0.00056 0.01196 0.00405 0.01599 3.07861 D74 -1.23249 0.00028 0.00736 0.00579 0.01312 -1.21937 D75 -0.03482 -0.00061 0.00694 -0.00409 0.00288 -0.03193 D76 -3.13785 -0.00084 0.00394 -0.00248 0.00149 -3.13636 D77 2.96594 0.00027 0.00336 -0.00231 0.00103 2.96698 D78 -0.13709 0.00004 0.00036 -0.00070 -0.00036 -0.13744 D79 0.02682 0.00071 -0.00922 0.00651 -0.00271 0.02411 D80 -3.14057 0.00084 -0.00533 0.00246 -0.00289 3.13972 D81 -3.00282 -0.00006 -0.00644 0.00510 -0.00130 -3.00412 D82 0.11298 0.00007 -0.00255 0.00105 -0.00148 0.11150 D83 -3.04091 -0.00006 0.00930 -0.00158 0.00775 -3.03316 D84 0.08601 -0.00008 0.00193 -0.00035 0.00159 0.08760 D85 0.13529 -0.00027 0.00664 -0.00013 0.00652 0.14182 D86 -3.02097 -0.00029 -0.00074 0.00110 0.00037 -3.02061 D87 -3.09386 -0.00001 0.00059 -0.00060 -0.00001 -3.09387 D88 0.01147 0.00003 -0.00239 0.00124 -0.00114 0.01033 D89 0.03228 -0.00003 -0.00718 0.00069 -0.00648 0.02581 D90 3.13761 0.00001 -0.01016 0.00253 -0.00760 3.13000 D91 -3.00742 0.00016 -0.01153 0.00289 -0.00870 -3.01612 D92 -0.55611 0.00026 -0.03098 0.00432 -0.02660 -0.58270 D93 0.16897 0.00013 -0.00866 0.00113 -0.00760 0.16137 D94 2.62028 0.00023 -0.02810 0.00255 -0.02549 2.59479 D95 -0.05404 0.00007 0.00023 -0.00091 -0.00068 -0.05472 D96 3.05031 0.00010 -0.00286 0.00098 -0.00188 3.04843 D97 3.10276 0.00004 0.00686 -0.00506 0.00177 3.10453 D98 -0.00785 -0.00011 0.00216 -0.00018 0.00197 -0.00588 D99 0.78332 0.00079 -0.00303 -0.00089 -0.00392 0.77940 D100 2.89729 0.00009 -0.00283 -0.00157 -0.00440 2.89289 D101 -1.22903 0.00008 0.00078 -0.00323 -0.00245 -1.23149 D102 -1.19511 0.00019 0.00045 -0.00335 -0.00291 -1.19802 D103 0.91885 -0.00051 0.00064 -0.00403 -0.00338 0.91547 D104 3.07572 -0.00052 0.00425 -0.00569 -0.00144 3.07428 D105 2.97384 0.00169 -0.00467 -0.00056 -0.00524 2.96860 D106 -1.19538 0.00099 -0.00447 -0.00124 -0.00571 -1.20109 D107 0.96148 0.00097 -0.00086 -0.00290 -0.00377 0.95772 D108 -1.90614 0.00041 0.02674 -0.00420 0.02254 -1.88360 D109 0.22362 0.00032 0.02604 -0.00352 0.02252 0.24613 D110 2.32805 -0.00039 0.02639 -0.00376 0.02262 2.35067 D111 1.66266 0.00113 -0.04779 0.01306 -0.03472 1.62794 D112 -0.63517 0.00035 -0.04519 0.01010 -0.03509 -0.67027 D113 -2.56993 0.00064 -0.04562 0.01166 -0.03397 -2.60389 D114 0.36536 0.00011 0.01693 -0.00553 0.01140 0.37676 D115 2.46543 0.00002 0.02108 -0.00843 0.01266 2.47809 D116 -1.79873 -0.00010 0.01574 -0.00659 0.00917 -1.78956 D117 -3.04800 -0.00004 0.01354 -0.00385 0.00969 -3.03831 D118 -0.94792 -0.00012 0.01769 -0.00674 0.01095 -0.93697 D119 1.07111 -0.00025 0.01234 -0.00490 0.00745 1.07856 D120 -2.54617 0.00011 0.00495 -0.00320 0.00175 -2.54443 D121 -0.49457 0.00011 0.00458 -0.00251 0.00206 -0.49251 D122 1.57407 -0.00007 0.00598 -0.00434 0.00164 1.57572 D123 -0.47474 -0.00008 0.00963 -0.00617 0.00346 -0.47128 D124 1.57686 -0.00008 0.00926 -0.00549 0.00377 1.58063 D125 -2.63768 -0.00027 0.01067 -0.00732 0.00335 -2.63433 D126 1.55068 -0.00004 0.00388 -0.00427 -0.00039 1.55029 D127 -2.68091 -0.00005 0.00352 -0.00359 -0.00008 -2.68098 D128 -0.61226 -0.00023 0.00492 -0.00542 -0.00050 -0.61275 D129 -2.95007 -0.00001 -0.01142 0.00218 -0.00923 -2.95930 D130 -0.87741 0.00002 -0.01241 0.00301 -0.00939 -0.88679 D131 1.18992 0.00002 -0.01139 0.00138 -0.01000 1.17991 D132 0.45913 0.00011 -0.00770 0.00042 -0.00728 0.45185 D133 2.53180 0.00015 -0.00869 0.00126 -0.00744 2.52436 D134 -1.68407 0.00014 -0.00767 -0.00037 -0.00805 -1.69212 D135 -3.06944 -0.00020 -0.01512 0.00744 -0.00770 -3.07713 D136 -1.05353 0.00019 -0.01369 0.00710 -0.00660 -1.06013 D137 0.98626 -0.00007 -0.01731 0.00811 -0.00921 0.97705 D138 0.13926 -0.00012 -0.01695 0.00788 -0.00908 0.13018 D139 2.15516 0.00027 -0.01551 0.00754 -0.00798 2.14718 D140 -2.08824 0.00001 -0.01914 0.00855 -0.01059 -2.09882 D141 -1.71093 0.00040 0.07274 0.01483 0.08757 -1.62335 D142 0.28486 0.00079 0.07100 0.01528 0.08629 0.37115 D143 2.66373 0.00059 0.07193 0.01421 0.08614 2.74987 D144 1.67206 -0.00013 -0.16958 -0.00900 -0.17854 1.49352 D145 -2.54242 -0.00014 -0.16924 -0.00891 -0.17820 -2.72062 D146 -0.44177 -0.00015 -0.17026 -0.00934 -0.17958 -0.62135 D147 0.85606 0.00000 -0.03853 0.03984 0.00131 0.85737 D148 2.94672 -0.00006 -0.03787 0.03960 0.00173 2.94845 D149 -1.26137 -0.00012 -0.03841 0.03979 0.00138 -1.25998 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.344213 0.001800 NO RMS Displacement 0.037949 0.001200 NO Predicted change in Energy=-9.889742D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:17:06 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.109483 14.438287 -1.372698 2 8 0 21.042182 14.216596 -2.509763 3 8 0 20.192660 13.733029 -0.026369 4 8 0 20.064005 16.065982 -0.961141 5 6 0 20.761201 17.079705 -1.698612 6 1 0 20.934883 16.740077 -2.723400 7 1 0 21.727128 17.252549 -1.209089 8 6 0 20.010291 18.409009 -1.675952 9 1 0 20.592976 19.109849 -2.290471 10 8 0 18.667684 18.309473 -2.265336 11 6 0 17.762548 19.097255 -1.539683 12 1 0 17.049748 19.573601 -2.215458 13 7 0 16.952500 18.185027 -0.632696 14 6 0 17.447177 16.989826 -0.227629 15 1 0 18.335789 16.545233 -0.657135 16 7 0 16.740920 16.463229 0.760077 17 6 0 15.701811 17.347577 0.997583 18 6 0 14.540734 17.230228 1.813845 19 8 0 14.159909 16.274882 2.498914 20 7 0 13.759698 18.407640 1.727885 21 1 0 12.967360 18.433490 2.360908 22 6 0 14.014334 19.476849 0.893900 23 7 0 13.172752 20.553826 0.996892 24 1 0 13.329802 21.260203 0.288478 25 1 0 12.199505 20.393676 1.223498 26 7 0 15.027079 19.519745 0.058355 27 6 0 15.839812 18.441456 0.139367 28 6 0 19.731188 19.040451 -0.302131 29 1 0 19.300916 18.276114 0.347490 30 6 0 18.601855 20.022785 -0.662006 31 1 0 18.070191 20.414567 0.207186 32 1 0 18.985306 20.857588 -1.261104 33 8 0 20.834898 19.597992 0.340315 34 78 0 17.496467 14.742633 1.609480 35 7 0 19.361547 15.577930 1.958675 36 7 0 15.558494 13.929919 1.384096 37 7 0 18.505961 12.940637 1.949457 38 1 0 17.955077 12.091595 1.826066 39 1 0 19.207865 13.013053 1.156878 40 1 0 18.999878 12.854633 2.838103 41 1 0 15.409375 13.040700 1.860676 42 1 0 14.914521 14.625510 1.799524 43 1 0 15.323724 13.800437 0.398725 44 1 0 19.499324 16.629308 2.013778 45 1 0 19.726497 15.248579 2.853987 46 1 0 19.982217 15.204822 1.217972 47 15 0 21.372950 18.690290 1.683170 48 8 0 22.446267 17.752935 1.228406 49 8 0 20.111982 18.176972 2.368194 50 8 0 21.946137 19.918956 2.576627 51 6 0 23.322581 20.284301 2.481942 52 1 0 23.481970 20.980411 1.647581 53 1 0 23.582944 20.785441 3.418739 54 1 0 23.951813 19.401925 2.335875 55 8 0 18.523718 14.237064 -1.837245 56 6 0 18.194966 14.583293 -3.186284 57 1 0 18.900442 14.126629 -3.885873 58 1 0 17.184381 14.207739 -3.377349 59 1 0 18.204472 15.673004 -3.325967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1047457 0.0903220 0.0691632 Leave Link 202 at Mon Dec 8 20:17:06 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4942.0680452193 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:17:06 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16201 LenP2D= 54209. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.52D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 566 567 567 567 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:17:07 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:17:07 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.031580 0.028913 -0.119848 Rot= 0.999999 -0.001080 0.000833 0.000433 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30409332880 Leave Link 401 at Mon Dec 8 20:17:08 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50998078167 DIIS: error= 3.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50998078167 IErMin= 1 ErrMin= 3.22D-03 ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 4.05D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.277 Goal= None Shift= 0.000 GapD= 1.277 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.85D-04 MaxDP=1.55D-02 OVMax= 2.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -2465.51766305731 Delta-E= -0.007682275645 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51766305731 IErMin= 2 ErrMin= 3.95D-04 ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 4.05D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: -0.760D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.757D-01 0.108D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=2.44D-03 DE=-7.68D-03 OVMax= 3.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 1.09D+00 E= -2465.51771283634 Delta-E= -0.000049779025 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51771283634 IErMin= 3 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 5.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.488D-01 0.612D+00 0.437D+00 Coeff-En: 0.000D+00 0.135D-01 0.986D+00 Coeff: -0.486D-01 0.611D+00 0.438D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=8.82D-04 DE=-4.98D-05 OVMax= 9.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.11D-06 CP: 1.00D+00 1.10D+00 5.37D-01 E= -2465.51775073974 Delta-E= -0.000037903407 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51775073974 IErMin= 4 ErrMin= 4.67D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 5.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.140D+00 0.219D+00 0.652D+00 Coeff: -0.120D-01 0.140D+00 0.219D+00 0.652D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.94D-04 DE=-3.79D-05 OVMax= 3.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 1.10D+00 5.94D-01 7.74D-01 E= -2465.51775280132 Delta-E= -0.000002061573 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51775280132 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.386D-01 0.992D-01 0.386D+00 0.480D+00 Coeff: -0.355D-02 0.386D-01 0.992D-01 0.386D+00 0.480D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=8.16D-05 DE=-2.06D-06 OVMax= 1.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.85D-07 CP: 1.00D+00 1.11D+00 5.97D-01 8.42D-01 5.65D-01 E= -2465.51775319475 Delta-E= -0.000000393432 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51775319475 IErMin= 6 ErrMin= 7.82D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.187D-02 0.282D-01 0.140D+00 0.304D+00 0.527D+00 Coeff: -0.373D-03 0.187D-02 0.282D-01 0.140D+00 0.304D+00 0.527D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=3.52D-05 DE=-3.93D-07 OVMax= 7.85D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 1.11D+00 6.04D-01 8.39D-01 6.31D-01 CP: 5.32D-01 E= -2465.51775325628 Delta-E= -0.000000061531 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51775325628 IErMin= 7 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 7.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.347D-02 0.620D-02 0.425D-01 0.135D+00 0.326D+00 Coeff-Com: 0.493D+00 Coeff: 0.164D-03-0.347D-02 0.620D-02 0.425D-01 0.135D+00 0.326D+00 Coeff: 0.493D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=9.69D-06 DE=-6.15D-08 OVMax= 2.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.11D+00 6.04D-01 8.43D-01 6.34D-01 CP: 6.32D-01 6.24D-01 E= -2465.51775326365 Delta-E= -0.000000007367 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51775326365 IErMin= 8 ErrMin= 7.62D-07 ErrMax= 7.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-10 BMatP= 9.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.230D-02 0.535D-03 0.961D-02 0.454D-01 0.132D+00 Coeff-Com: 0.286D+00 0.529D+00 Coeff: 0.135D-03-0.230D-02 0.535D-03 0.961D-02 0.454D-01 0.132D+00 Coeff: 0.286D+00 0.529D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=4.81D-06 DE=-7.37D-09 OVMax= 5.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.11D+00 6.04D-01 8.43D-01 6.43D-01 CP: 6.36D-01 6.80D-01 7.64D-01 E= -2465.51775326450 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51775326450 IErMin= 9 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 8.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.673D-03-0.468D-03-0.460D-03 0.546D-02 0.237D-01 Coeff-Com: 0.769D-01 0.248D+00 0.647D+00 Coeff: 0.448D-04-0.673D-03-0.468D-03-0.460D-03 0.546D-02 0.237D-01 Coeff: 0.769D-01 0.248D+00 0.647D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.33D-06 DE=-8.53D-10 OVMax= 2.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.11D+00 6.04D-01 8.44D-01 6.43D-01 CP: 6.41D-01 7.00D-01 8.60D-01 9.56D-01 E= -2465.51775326480 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51775326480 IErMin=10 ErrMin= 7.57D-08 ErrMax= 7.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-05 0.263D-04-0.356D-03-0.193D-02-0.486D-02-0.965D-02 Coeff-Com: -0.675D-02 0.478D-01 0.370D+00 0.606D+00 Coeff: 0.215D-05 0.263D-04-0.356D-03-0.193D-02-0.486D-02-0.965D-02 Coeff: -0.675D-02 0.478D-01 0.370D+00 0.606D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.59D-06 DE=-2.98D-10 OVMax= 1.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.24D-09 CP: 1.00D+00 1.11D+00 6.04D-01 8.44D-01 6.43D-01 CP: 6.42D-01 7.12D-01 8.99D-01 1.04D+00 7.62D-01 E= -2465.51775326469 Delta-E= 0.000000000112 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.51775326480 IErMin=11 ErrMin= 3.59D-08 ErrMax= 3.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-05 0.119D-03-0.972D-04-0.845D-03-0.316D-02-0.834D-02 Coeff-Com: -0.152D-01-0.167D-01 0.722D-01 0.290D+00 0.682D+00 Coeff: -0.577D-05 0.119D-03-0.972D-04-0.845D-03-0.316D-02-0.834D-02 Coeff: -0.152D-01-0.167D-01 0.722D-01 0.290D+00 0.682D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=7.47D-07 DE= 1.12D-10 OVMax= 7.21D-07 SCF Done: E(RB3LYP) = -2465.51775326 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0386 KE= 2.373859836559D+03 PE=-1.565431494696D+04 EE= 5.872869311919D+03 Leave Link 502 at Mon Dec 8 20:17:43 2025, MaxMem= 4026531840 cpu: 833.5 elap: 34.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:17:43 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= 19306 NPrTT= 120500 LenC2= 16201 LenP2D= 54209. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:17:44 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:17:44 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:17:54 2025, MaxMem= 4026531840 cpu: 253.3 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.06734194D+00-2.40888421D-01 9.19375711D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000749397 0.001300851 -0.000438280 2 8 -0.000170759 -0.000304622 0.000313099 3 8 -0.000032952 -0.001090040 -0.000491291 4 8 0.000110392 -0.000144401 -0.000880833 5 6 0.000917853 -0.001158860 0.000419441 6 1 -0.000669898 0.000161777 -0.000310426 7 1 0.000087558 0.001017171 -0.000752105 8 6 0.002405681 -0.001235503 0.000226532 9 1 0.000095472 0.000270971 0.000641441 10 8 -0.001347118 -0.001352917 -0.001490802 11 6 -0.001829469 0.000460897 0.001986821 12 1 0.000050954 0.000092504 0.000067042 13 7 -0.001073517 -0.000042892 -0.002365404 14 6 -0.001751440 -0.000466951 0.000021974 15 1 -0.000120244 -0.000806266 0.000019042 16 7 0.000762464 0.000480513 0.001763764 17 6 -0.000415857 0.000323905 -0.000644186 18 6 0.000022312 -0.000321898 -0.000724451 19 8 -0.000251833 -0.000107113 0.000291438 20 7 0.000042403 0.000135369 0.000184123 21 1 -0.000097101 -0.000157241 -0.000192141 22 6 -0.000755463 0.001145269 0.000425041 23 7 0.000154506 -0.000614307 -0.000723411 24 1 -0.000112702 -0.000441569 0.000153359 25 1 0.000581216 0.000096641 0.000363876 26 7 0.000433571 -0.000050822 0.000003783 27 6 0.000311053 0.001100625 0.000447264 28 6 -0.001221089 0.001364381 -0.001998575 29 1 0.001250110 0.001149181 0.000534946 30 6 0.002424395 -0.000991873 0.001090494 31 1 -0.000458875 0.000271126 0.000050242 32 1 -0.000154492 -0.000116989 0.000577268 33 8 0.001058725 -0.000642744 0.002526212 34 78 0.000190914 -0.000454594 0.000346051 35 7 0.000632507 0.002747664 -0.001054412 36 7 -0.000099546 -0.000594257 0.000125238 37 7 -0.001039385 0.000325006 -0.001487870 38 1 -0.000029966 0.000020639 -0.000117701 39 1 0.000259152 -0.000273232 0.000829598 40 1 0.000292583 0.000391460 0.000332760 41 1 0.000060258 0.000014891 -0.000148660 42 1 0.000067010 0.000085246 -0.000217085 43 1 -0.000344536 0.000094408 0.000172352 44 1 0.000126586 -0.001855306 -0.000349907 45 1 0.000150815 0.000052890 0.000408213 46 1 0.000322507 0.000740416 0.001030314 47 15 -0.002369915 -0.001653853 -0.003584672 48 8 0.000892926 -0.000025781 0.000498518 49 8 -0.000288213 0.000128097 -0.000158874 50 8 0.000430360 0.001939144 0.002651756 51 6 -0.000560901 -0.000125775 -0.001282980 52 1 -0.000260850 -0.000168774 0.000189636 53 1 0.000418893 0.000006947 0.000109318 54 1 0.000166437 0.000078422 0.000212582 55 8 0.001563091 -0.000941400 0.000243901 56 6 -0.000185426 0.000483839 0.000255231 57 1 -0.000019757 -0.000030455 -0.000146217 58 1 0.000217208 0.000014968 0.000008357 59 1 -0.000089211 -0.000324782 0.000039257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584672 RMS 0.000886886 Leave Link 716 at Mon Dec 8 20:17:54 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 0.006295149 RMS 0.001047232 Search for a local minimum. Step number 95 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10472D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 94 95 DE= -6.24D-05 DEPred=-9.89D-05 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.9956D+00 1.0919D+00 Trust test= 6.31D-01 RLast= 3.64D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 ITU= -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 ITU= -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00119 0.00202 0.00247 0.00361 Eigenvalues --- 0.00662 0.00813 0.00927 0.01067 0.01377 Eigenvalues --- 0.01501 0.01589 0.01665 0.01707 0.01814 Eigenvalues --- 0.01932 0.01995 0.02081 0.02153 0.02228 Eigenvalues --- 0.02389 0.02571 0.02661 0.02759 0.03035 Eigenvalues --- 0.03067 0.03350 0.03404 0.03541 0.03670 Eigenvalues --- 0.03848 0.04019 0.04187 0.04312 0.04463 Eigenvalues --- 0.05041 0.05151 0.05435 0.05592 0.05846 Eigenvalues --- 0.06038 0.06101 0.06316 0.06700 0.06991 Eigenvalues --- 0.07293 0.07540 0.08030 0.08547 0.09327 Eigenvalues --- 0.09893 0.09943 0.10294 0.10427 0.10735 Eigenvalues --- 0.10967 0.11888 0.12120 0.12246 0.12632 Eigenvalues --- 0.13295 0.13737 0.14433 0.14652 0.15157 Eigenvalues --- 0.15288 0.15488 0.15690 0.15724 0.15818 Eigenvalues --- 0.15860 0.15918 0.15971 0.15979 0.16005 Eigenvalues --- 0.16013 0.16144 0.16198 0.16355 0.16440 Eigenvalues --- 0.16515 0.16984 0.17268 0.17355 0.17639 Eigenvalues --- 0.17882 0.18758 0.19415 0.20390 0.21579 Eigenvalues --- 0.21675 0.22011 0.22288 0.22739 0.23596 Eigenvalues --- 0.23982 0.24195 0.24604 0.24949 0.25019 Eigenvalues --- 0.25171 0.25572 0.26104 0.26496 0.26778 Eigenvalues --- 0.28304 0.28827 0.29232 0.30395 0.31878 Eigenvalues --- 0.32224 0.32679 0.33460 0.33587 0.34075 Eigenvalues --- 0.34175 0.34287 0.34314 0.34322 0.34394 Eigenvalues --- 0.34455 0.34474 0.34558 0.34634 0.34734 Eigenvalues --- 0.34993 0.35099 0.35349 0.35910 0.36348 Eigenvalues --- 0.36866 0.37962 0.38245 0.40381 0.42024 Eigenvalues --- 0.42225 0.42721 0.42928 0.43279 0.43392 Eigenvalues --- 0.43482 0.43624 0.43802 0.43920 0.44073 Eigenvalues --- 0.44303 0.44786 0.45276 0.47567 0.47904 Eigenvalues --- 0.49201 0.49775 0.50518 0.52005 0.54443 Eigenvalues --- 0.56307 0.58024 0.60922 0.62702 0.64914 Eigenvalues --- 0.65278 0.66926 0.70243 0.74806 0.81650 Eigenvalues --- 0.89508 1.05493 1.86174 2.51114 4.86570 Eigenvalues --- 31.29748 RFO step: Lambda=-2.11506670D-04 EMin= 9.90443941D-04 Quartic linear search produced a step of -0.16754. Iteration 1 RMS(Cart)= 0.00883359 RMS(Int)= 0.00002965 Iteration 2 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ITry= 1 IFail=0 DXMaxC= 4.63D-02 DCOld= 1.00D+10 DXMaxT= 1.19D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81054 -0.00030 0.00001 -0.00024 -0.00023 2.81032 R2 2.87643 0.00007 0.00001 0.00055 0.00057 2.87699 R3 3.17386 0.00093 0.00033 -0.00122 -0.00089 3.17297 R4 3.14567 -0.00143 -0.00052 -0.00025 -0.00077 3.14490 R5 2.71067 -0.00014 0.00009 -0.00125 -0.00116 2.70952 R6 2.06638 0.00013 -0.00001 0.00041 0.00039 2.06677 R7 2.07227 -0.00010 0.00001 -0.00002 -0.00001 2.07225 R8 2.88542 0.00140 -0.00002 -0.00023 -0.00025 2.88517 R9 2.07727 -0.00014 -0.00005 0.00017 0.00012 2.07738 R10 2.77724 0.00273 0.00028 0.00116 0.00144 2.77868 R11 2.90551 0.00243 -0.00010 0.00173 0.00164 2.90715 R12 2.64996 0.00192 0.00006 0.00149 0.00156 2.65152 R13 2.06289 -0.00003 0.00001 -0.00012 -0.00011 2.06278 R14 2.87273 -0.00071 -0.00026 -0.00155 -0.00181 2.87092 R15 2.88538 0.00051 0.00010 0.00058 0.00068 2.88606 R16 2.56146 -0.00036 -0.00008 0.00058 0.00051 2.56197 R17 2.60475 0.00021 -0.00000 0.00008 0.00008 2.60483 R18 2.04560 0.00022 0.00003 0.00023 0.00027 2.04586 R19 2.50106 -0.00051 0.00004 -0.00108 -0.00104 2.50003 R20 2.61727 0.00003 0.00004 0.00020 0.00024 2.61751 R21 3.89705 -0.00093 0.00001 -0.00001 0.00000 3.89705 R22 2.69122 -0.00002 -0.00007 -0.00019 -0.00026 2.69096 R23 2.64031 -0.00022 0.00005 0.00044 0.00049 2.64081 R24 2.33520 0.00032 0.00004 0.00002 0.00007 2.33526 R25 2.67495 0.00009 0.00008 -0.00009 -0.00001 2.67494 R26 1.91711 -0.00005 -0.00000 -0.00003 -0.00004 1.91707 R27 2.60726 0.00006 -0.00001 0.00025 0.00024 2.60750 R28 2.59020 -0.00115 -0.00024 -0.00084 -0.00108 2.58912 R29 2.48240 0.00023 0.00011 0.00002 0.00013 2.48254 R30 1.91365 -0.00043 -0.00008 -0.00021 -0.00029 1.91337 R31 1.91246 -0.00049 -0.00010 -0.00027 -0.00038 1.91209 R32 2.55624 -0.00014 -0.00010 -0.00004 -0.00014 2.55610 R33 2.06262 -0.00098 -0.00017 -0.00047 -0.00065 2.06197 R34 2.90912 -0.00011 0.00018 -0.00261 -0.00243 2.90670 R35 2.63328 -0.00006 0.00011 0.00039 0.00050 2.63378 R36 2.06288 0.00036 0.00001 0.00054 0.00055 2.06343 R37 2.07255 -0.00046 -0.00002 -0.00027 -0.00029 2.07226 R38 3.22733 -0.00166 -0.00045 -0.00115 -0.00159 3.22574 R39 3.91779 0.00179 0.00002 0.00214 0.00216 3.91995 R40 3.99401 0.00045 -0.00000 0.00059 0.00058 3.99459 R41 3.95574 -0.00071 -0.00015 -0.00207 -0.00221 3.95353 R42 2.00651 -0.00184 -0.00015 -0.00096 -0.00111 2.00540 R43 1.93015 0.00039 0.00001 0.00035 0.00036 1.93051 R44 1.95756 -0.00081 0.00001 -0.00049 -0.00048 1.95708 R45 1.92722 -0.00009 0.00002 -0.00013 -0.00011 1.92711 R46 1.95578 -0.00007 0.00008 -0.00020 -0.00012 1.95566 R47 1.92978 -0.00010 -0.00000 0.00003 0.00002 1.92980 R48 1.92675 0.00001 0.00002 -0.00006 -0.00004 1.92672 R49 2.00533 -0.00047 0.00007 0.00046 0.00052 2.00586 R50 1.92812 0.00040 -0.00000 0.00038 0.00038 1.92850 R51 2.82668 0.00051 -0.00005 -0.00020 -0.00025 2.82642 R52 2.88008 0.00012 0.00027 -0.00055 -0.00028 2.87980 R53 3.06836 0.00241 0.00053 0.00158 0.00212 3.07048 R54 2.69711 -0.00023 -0.00003 -0.00050 -0.00053 2.69658 R55 2.07537 -0.00029 -0.00011 -0.00048 -0.00060 2.07478 R56 2.06709 0.00020 0.00025 0.00008 0.00032 2.06741 R57 2.06651 0.00000 -0.00004 0.00025 0.00021 2.06673 R58 2.70426 -0.00010 0.00003 -0.00034 -0.00032 2.70395 R59 2.06635 0.00009 -0.00000 0.00023 0.00023 2.06658 R60 2.06908 -0.00021 -0.00003 0.00002 -0.00001 2.06907 R61 2.07618 -0.00033 -0.00003 -0.00020 -0.00024 2.07595 A1 2.18083 -0.00065 -0.00002 -0.00076 -0.00078 2.18005 A2 1.92707 -0.00055 -0.00010 -0.00049 -0.00059 1.92647 A3 1.94554 -0.00042 -0.00001 0.00105 0.00104 1.94658 A4 1.80675 0.00160 -0.00010 0.00211 0.00201 1.80876 A5 1.81614 -0.00113 -0.00017 -0.00092 -0.00109 1.81505 A6 1.73122 0.00183 0.00053 -0.00107 -0.00054 1.73068 A7 2.14808 -0.00414 -0.00002 0.00026 0.00024 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0.00054 3.04897 D97 3.10453 -0.00008 -0.00030 -0.00032 -0.00061 3.10392 D98 -0.00588 -0.00008 -0.00033 -0.00081 -0.00114 -0.00702 D99 0.77940 0.00117 0.00066 -0.00133 -0.00068 0.77872 D100 2.89289 0.00049 0.00074 -0.00258 -0.00184 2.89105 D101 -1.23149 0.00019 0.00041 -0.00310 -0.00269 -1.23417 D102 -1.19802 0.00024 0.00049 -0.00224 -0.00175 -1.19977 D103 0.91547 -0.00044 0.00057 -0.00349 -0.00292 0.91255 D104 3.07428 -0.00074 0.00024 -0.00400 -0.00376 3.07051 D105 2.96860 0.00197 0.00088 0.00007 0.00095 2.96955 D106 -1.20109 0.00129 0.00096 -0.00117 -0.00021 -1.20131 D107 0.95772 0.00098 0.00063 -0.00169 -0.00106 0.95666 D108 -1.88360 -0.00025 -0.00378 -0.00158 -0.00535 -1.88895 D109 0.24613 0.00019 -0.00377 -0.00077 -0.00455 0.24159 D110 2.35067 -0.00042 -0.00379 -0.00239 -0.00618 2.34449 D111 1.62794 0.00131 0.00582 0.00629 0.01211 1.64005 D112 -0.67027 0.00043 0.00588 0.00358 0.00946 -0.66081 D113 -2.60389 0.00070 0.00569 0.00464 0.01033 -2.59356 D114 0.37676 -0.00003 -0.00191 -0.00128 -0.00319 0.37357 D115 2.47809 -0.00010 -0.00212 -0.00369 -0.00581 2.47228 D116 -1.78956 -0.00015 -0.00154 -0.00442 -0.00596 -1.79552 D117 -3.03831 0.00003 -0.00162 -0.00257 -0.00419 -3.04250 D118 -0.93697 -0.00004 -0.00183 -0.00498 -0.00681 -0.94379 D119 1.07856 -0.00009 -0.00125 -0.00571 -0.00696 1.07160 D120 -2.54443 0.00007 -0.00029 -0.00213 -0.00242 -2.54685 D121 -0.49251 0.00008 -0.00035 -0.00168 -0.00203 -0.49454 D122 1.57572 -0.00015 -0.00028 -0.00185 -0.00213 1.57359 D123 -0.47128 -0.00012 -0.00058 -0.00404 -0.00462 -0.47590 D124 1.58063 -0.00011 -0.00063 -0.00360 -0.00423 1.57640 D125 -2.63433 -0.00034 -0.00056 -0.00377 -0.00433 -2.63865 D126 1.55029 0.00005 0.00007 -0.00538 -0.00532 1.54497 D127 -2.68098 0.00005 0.00001 -0.00494 -0.00492 -2.68591 D128 -0.61275 -0.00017 0.00008 -0.00511 -0.00502 -0.61778 D129 -2.95930 0.00007 0.00155 -0.00031 0.00124 -2.95806 D130 -0.88679 0.00013 0.00157 -0.00019 0.00138 -0.88541 D131 1.17991 0.00014 0.00168 -0.00073 0.00095 1.18086 D132 0.45185 -0.00000 0.00122 0.00108 0.00230 0.45416 D133 2.52436 0.00006 0.00125 0.00120 0.00245 2.52681 D134 -1.69212 0.00007 0.00135 0.00066 0.00201 -1.69011 D135 -3.07713 -0.00013 0.00129 -0.00125 0.00004 -3.07709 D136 -1.06013 0.00017 0.00111 0.00121 0.00232 -1.05781 D137 0.97705 -0.00004 0.00154 -0.00053 0.00102 0.97807 D138 0.13018 -0.00004 0.00152 -0.00221 -0.00068 0.12949 D139 2.14718 0.00026 0.00134 0.00025 0.00159 2.14877 D140 -2.09882 0.00006 0.00177 -0.00148 0.00029 -2.09853 D141 -1.62335 0.00033 -0.01467 0.02285 0.00818 -1.61518 D142 0.37115 0.00077 -0.01446 0.02224 0.00778 0.37893 D143 2.74987 0.00066 -0.01443 0.02298 0.00855 2.75842 D144 1.49352 -0.00004 0.02991 -0.02325 0.00667 1.50019 D145 -2.72062 -0.00001 0.02986 -0.02266 0.00719 -2.71343 D146 -0.62135 -0.00003 0.03009 -0.02318 0.00690 -0.61445 D147 0.85737 0.00000 -0.00022 -0.00922 -0.00944 0.84793 D148 2.94845 -0.00007 -0.00029 -0.00964 -0.00993 2.93853 D149 -1.25998 -0.00013 -0.00023 -0.00959 -0.00983 -1.26981 Item Value Threshold Converged? Maximum Force 0.006295 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.046296 0.001800 NO RMS Displacement 0.008826 0.001200 NO Predicted change in Energy=-1.091034D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:17:55 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.109829 14.431426 -1.377786 2 8 0 21.047261 14.210492 -2.510942 3 8 0 20.190902 13.727806 -0.030134 4 8 0 20.057048 16.059758 -0.971580 5 6 0 20.757470 17.072794 -1.705742 6 1 0 20.924069 16.737584 -2.733378 7 1 0 21.726749 17.239801 -1.220858 8 6 0 20.011934 18.404824 -1.675900 9 1 0 20.595562 19.106154 -2.289076 10 8 0 18.667350 18.308938 -2.263281 11 6 0 17.764826 19.098478 -1.534697 12 1 0 17.053216 19.578786 -2.208829 13 7 0 16.953567 18.187860 -0.628781 14 6 0 17.447818 16.992620 -0.222411 15 1 0 18.334424 16.544801 -0.653065 16 7 0 16.742223 16.467850 0.766006 17 6 0 15.703046 17.352448 1.003022 18 6 0 14.540547 17.234995 1.816996 19 8 0 14.158482 16.279789 2.501633 20 7 0 13.759928 18.412606 1.730099 21 1 0 12.965601 18.437489 2.360634 22 6 0 14.015170 19.481608 0.895825 23 7 0 13.173701 20.558117 0.997022 24 1 0 13.329649 21.263851 0.287942 25 1 0 12.201686 20.400178 1.229499 26 7 0 15.028439 19.523606 0.060760 27 6 0 15.840892 18.445294 0.143043 28 6 0 19.736452 19.036750 -0.300602 29 1 0 19.307146 18.273483 0.350341 30 6 0 18.608900 20.020345 -0.657109 31 1 0 18.078713 20.411140 0.213791 32 1 0 18.992325 20.856322 -1.254302 33 8 0 20.841112 19.593506 0.341467 34 78 0 17.496817 14.744369 1.610401 35 7 0 19.365462 15.575790 1.956567 36 7 0 15.557651 13.933049 1.387381 37 7 0 18.502793 12.940242 1.942193 38 1 0 17.950873 12.091963 1.818339 39 1 0 19.205363 13.012088 1.149780 40 1 0 18.997620 12.852863 2.830430 41 1 0 15.408912 13.043611 1.863551 42 1 0 14.914683 14.628661 1.804167 43 1 0 15.320232 13.804391 0.402523 44 1 0 19.507130 16.626115 2.010574 45 1 0 19.728794 15.247770 2.853241 46 1 0 19.986412 15.199432 1.218101 47 15 0 21.374277 18.689741 1.687852 48 8 0 22.457248 17.759182 1.242561 49 8 0 20.111579 18.171197 2.365383 50 8 0 21.934676 19.924216 2.583448 51 6 0 23.308463 20.297045 2.483700 52 1 0 23.457471 20.998607 1.652407 53 1 0 23.574422 20.793947 3.421381 54 1 0 23.941987 19.419122 2.328777 55 8 0 18.526329 14.223612 -1.845683 56 6 0 18.198433 14.572294 -3.194122 57 1 0 18.912897 14.129408 -3.893637 58 1 0 17.194238 14.183580 -3.392388 59 1 0 18.193096 15.662724 -3.327279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1045367 0.0903227 0.0691198 Leave Link 202 at Mon Dec 8 20:17:55 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4940.2548183960 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:17:55 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16200 LenP2D= 54179. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.54D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 565 566 569 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:17:55 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:17:55 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.008519 0.010249 -0.000777 Rot= 1.000000 0.000009 0.000036 0.000148 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30434622391 Leave Link 401 at Mon Dec 8 20:17:57 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51761960972 DIIS: error= 4.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51761960972 IErMin= 1 ErrMin= 4.78D-04 ErrMax= 4.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.279 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=2.60D-03 OVMax= 3.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-05 CP: 1.00D+00 E= -2465.51793218436 Delta-E= -0.000312574640 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51793218436 IErMin= 2 ErrMin= 5.91D-05 ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 2.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-01 0.103D+01 Coeff: -0.332D-01 0.103D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=5.40D-04 DE=-3.13D-04 OVMax= 7.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.94D-06 CP: 1.00D+00 1.05D+00 E= -2465.51792964720 Delta-E= 0.000002537162 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51793218436 IErMin= 2 ErrMin= 5.91D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 4.42D-06 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: -0.378D-01 0.649D+00 0.388D+00 Coeff-En: 0.000D+00 0.610D+00 0.390D+00 Coeff: -0.188D-01 0.630D+00 0.389D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=4.38D-04 DE= 2.54D-06 OVMax= 6.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.07D+00 4.36D-01 E= -2465.51793732885 Delta-E= -0.000007681649 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51793732885 IErMin= 4 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 4.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.160D+00 0.185D+00 0.666D+00 Coeff: -0.121D-01 0.160D+00 0.185D+00 0.666D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=9.54D-05 DE=-7.68D-06 OVMax= 1.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.45D-07 CP: 1.00D+00 1.08D+00 4.94D-01 7.44D-01 E= -2465.51793754314 Delta-E= -0.000000214298 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51793754314 IErMin= 5 ErrMin= 8.99D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-02 0.417D-01 0.796D-01 0.408D+00 0.475D+00 Coeff: -0.403D-02 0.417D-01 0.796D-01 0.408D+00 0.475D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=3.63D-05 DE=-2.14D-07 OVMax= 5.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 1.08D+00 5.00D-01 8.14D-01 6.42D-01 E= -2465.51793759353 Delta-E= -0.000000050388 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51793759353 IErMin= 6 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 6.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03-0.421D-02 0.133D-01 0.116D+00 0.251D+00 0.624D+00 Coeff: -0.247D-03-0.421D-02 0.133D-01 0.116D+00 0.251D+00 0.624D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.36D-06 DE=-5.04D-08 OVMax= 1.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.58D-08 CP: 1.00D+00 1.08D+00 5.03D-01 8.28D-01 6.96D-01 CP: 7.66D-01 E= -2465.51793759689 Delta-E= -0.000000003357 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51793759689 IErMin= 7 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.592D-02 0.667D-03 0.302D-01 0.979D-01 0.333D+00 Coeff-Com: 0.544D+00 Coeff: 0.180D-03-0.592D-02 0.667D-03 0.302D-01 0.979D-01 0.333D+00 Coeff: 0.544D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=3.99D-06 DE=-3.36D-09 OVMax= 3.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.08D+00 5.03D-01 8.32D-01 7.08D-01 CP: 8.15D-01 7.83D-01 E= -2465.51793759742 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51793759742 IErMin= 8 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.279D-02-0.967D-03 0.474D-02 0.270D-01 0.112D+00 Coeff-Com: 0.283D+00 0.577D+00 Coeff: 0.120D-03-0.279D-02-0.967D-03 0.474D-02 0.270D-01 0.112D+00 Coeff: 0.283D+00 0.577D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.28D-06 DE=-5.32D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.08D+00 5.03D-01 8.32D-01 7.13D-01 CP: 8.29D-01 8.60D-01 8.65D-01 E= -2465.51793759743 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51793759743 IErMin= 9 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04-0.426D-03-0.777D-03-0.388D-02-0.518D-02-0.491D-02 Coeff-Com: 0.552D-01 0.374D+00 0.586D+00 Coeff: 0.371D-04-0.426D-03-0.777D-03-0.388D-02-0.518D-02-0.491D-02 Coeff: 0.552D-01 0.374D+00 0.586D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.33D-06 DE=-8.19D-12 OVMax= 1.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.01D-09 CP: 1.00D+00 1.08D+00 5.04D-01 8.33D-01 7.15D-01 CP: 8.40D-01 8.93D-01 1.02D+00 7.58D-01 E= -2465.51793759738 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.51793759743 IErMin=10 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-07 0.275D-03-0.263D-03-0.306D-02-0.781D-02-0.228D-01 Coeff-Com: -0.189D-01 0.107D+00 0.329D+00 0.617D+00 Coeff: -0.480D-07 0.275D-03-0.263D-03-0.306D-02-0.781D-02-0.228D-01 Coeff: -0.189D-01 0.107D+00 0.329D+00 0.617D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=6.30D-07 DE= 4.64D-11 OVMax= 6.30D-07 SCF Done: E(RB3LYP) = -2465.51793760 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0386 KE= 2.373863855452D+03 PE=-1.565066259183D+04 EE= 5.871025980383D+03 Leave Link 502 at Mon Dec 8 20:18:28 2025, MaxMem= 4026531840 cpu: 753.7 elap: 31.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:18:28 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= 19306 NPrTT= 120500 LenC2= 16200 LenP2D= 54179. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:18:29 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:18:29 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:18:39 2025, MaxMem= 4026531840 cpu: 252.3 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.08915899D+00-2.31340739D-01 9.13449583D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000954153 0.000803167 -0.000245438 2 8 -0.000090984 -0.000271458 0.000222353 3 8 0.000172404 -0.000767071 -0.000643205 4 8 0.000247619 0.000005243 -0.000341842 5 6 0.000801470 -0.000949000 0.000145130 6 1 -0.000480599 0.000202306 -0.000165858 7 1 0.000098887 0.000912674 -0.000676463 8 6 0.002002541 -0.000805879 0.000326314 9 1 0.000014042 0.000150423 0.000468767 10 8 -0.001233677 -0.001020497 -0.001139368 11 6 -0.001248771 0.000564363 0.001683948 12 1 0.000015650 0.000066881 0.000035648 13 7 -0.000989701 -0.000279046 -0.002256290 14 6 -0.001578236 -0.000334126 -0.000241666 15 1 -0.000053791 -0.000609617 -0.000029015 16 7 0.000388207 0.000277852 0.002045466 17 6 -0.000329684 0.000402694 -0.000920625 18 6 0.000083875 -0.000316393 -0.000519579 19 8 -0.000232246 -0.000120784 0.000234626 20 7 -0.000030188 0.000204770 0.000124190 21 1 -0.000088326 -0.000160683 -0.000159077 22 6 -0.000664750 0.000793886 0.000426352 23 7 0.000159970 -0.000463420 -0.000644501 24 1 -0.000123470 -0.000370070 0.000107591 25 1 0.000489354 0.000083432 0.000337848 26 7 0.000466746 -0.000019048 -0.000003906 27 6 0.000375814 0.001072128 0.000586936 28 6 -0.000998142 0.000878183 -0.002061569 29 1 0.001058580 0.000925090 0.000471438 30 6 0.001676882 -0.000722185 0.001119401 31 1 -0.000296716 0.000242812 -0.000020504 32 1 -0.000132625 -0.000099194 0.000430355 33 8 0.000867890 -0.000837946 0.002025660 34 78 0.000327067 -0.000487310 0.000020184 35 7 0.000535949 0.001982166 -0.000678226 36 7 -0.000088562 -0.000404121 0.000130446 37 7 -0.000653433 0.000228774 -0.001000571 38 1 -0.000078492 0.000026292 -0.000105862 39 1 0.000112580 -0.000189158 0.000702287 40 1 0.000183252 0.000260887 0.000239703 41 1 0.000065870 -0.000017594 -0.000099292 42 1 0.000021028 0.000119455 -0.000173591 43 1 -0.000255611 0.000091688 0.000152458 44 1 -0.000113290 -0.001257034 -0.000385350 45 1 0.000063474 -0.000009134 0.000322211 46 1 0.000170951 0.000577692 0.000748036 47 15 -0.001826383 -0.000974584 -0.003217164 48 8 0.000590357 -0.000253569 0.000403099 49 8 -0.000315971 0.000110577 0.000028381 50 8 0.000386734 0.001179262 0.002570085 51 6 -0.000091887 0.000132356 -0.001056782 52 1 -0.000020178 -0.000023426 0.000064522 53 1 0.000127344 0.000056889 0.000108697 54 1 0.000045094 0.000131022 0.000152515 55 8 0.001548383 -0.000944060 0.000192274 56 6 -0.000269868 0.000406664 0.000135395 57 1 0.000001343 -0.000004914 -0.000050226 58 1 0.000184590 0.000036485 0.000088564 59 1 -0.000044213 -0.000214791 -0.000014906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217164 RMS 0.000739355 Leave Link 716 at Mon Dec 8 20:18:39 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 0.006282850 RMS 0.000943005 Search for a local minimum. Step number 96 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94300D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 94 95 96 DE= -1.84D-04 DEPred=-1.09D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.9956D+00 1.7368D-01 Trust test= 1.69D+00 RLast= 5.79D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 ITU= -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 ITU= 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00119 0.00199 0.00252 0.00331 Eigenvalues --- 0.00664 0.00811 0.00950 0.01066 0.01211 Eigenvalues --- 0.01499 0.01600 0.01621 0.01733 0.01764 Eigenvalues --- 0.01872 0.01966 0.02085 0.02149 0.02207 Eigenvalues --- 0.02351 0.02485 0.02648 0.02748 0.03035 Eigenvalues --- 0.03074 0.03355 0.03389 0.03543 0.03646 Eigenvalues --- 0.03859 0.04013 0.04191 0.04339 0.04469 Eigenvalues --- 0.05062 0.05151 0.05457 0.05592 0.05886 Eigenvalues --- 0.05998 0.06040 0.06305 0.06674 0.06970 Eigenvalues --- 0.07263 0.07410 0.07850 0.08524 0.09488 Eigenvalues --- 0.09917 0.09942 0.10280 0.10431 0.10740 Eigenvalues --- 0.11030 0.11860 0.12205 0.12295 0.12668 Eigenvalues --- 0.13310 0.13628 0.14426 0.14549 0.15074 Eigenvalues --- 0.15255 0.15384 0.15663 0.15709 0.15745 Eigenvalues --- 0.15841 0.15895 0.15972 0.15986 0.16005 Eigenvalues --- 0.16061 0.16089 0.16185 0.16293 0.16439 Eigenvalues --- 0.16507 0.16723 0.17043 0.17278 0.17751 Eigenvalues --- 0.18013 0.18773 0.19380 0.20027 0.21164 Eigenvalues --- 0.21621 0.21837 0.22105 0.22884 0.23583 Eigenvalues --- 0.24164 0.24225 0.24482 0.24940 0.24985 Eigenvalues --- 0.25201 0.25834 0.26178 0.26432 0.26630 Eigenvalues --- 0.28251 0.29074 0.29224 0.29528 0.31396 Eigenvalues --- 0.32042 0.32646 0.33428 0.33618 0.34117 Eigenvalues --- 0.34170 0.34289 0.34306 0.34323 0.34385 Eigenvalues --- 0.34466 0.34489 0.34560 0.34644 0.34735 Eigenvalues --- 0.34991 0.35185 0.35329 0.35599 0.36204 Eigenvalues --- 0.36882 0.37779 0.38259 0.39835 0.41639 Eigenvalues --- 0.42321 0.42454 0.42823 0.43288 0.43304 Eigenvalues --- 0.43436 0.43516 0.43766 0.43833 0.43967 Eigenvalues --- 0.44303 0.44672 0.45197 0.46348 0.47767 Eigenvalues --- 0.49051 0.49374 0.50259 0.51934 0.54036 Eigenvalues --- 0.55916 0.57022 0.58617 0.61022 0.62878 Eigenvalues --- 0.65310 0.66884 0.67156 0.70798 0.81761 Eigenvalues --- 0.89500 1.05964 1.89553 2.46568 4.47279 Eigenvalues --- 31.01111 RFO step: Lambda=-4.78055284D-04 EMin= 7.19838892D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04949349 RMS(Int)= 0.00284846 Iteration 2 RMS(Cart)= 0.00519176 RMS(Int)= 0.00003979 Iteration 3 RMS(Cart)= 0.00004943 RMS(Int)= 0.00001251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001251 ITry= 1 IFail=0 DXMaxC= 3.99D-01 DCOld= 1.00D+10 DXMaxT= 1.19D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81032 -0.00019 -0.00045 -0.00025 -0.00071 2.80961 R2 2.87699 -0.00021 0.00113 0.00042 0.00155 2.87855 R3 3.17297 0.00102 -0.00178 -0.00094 -0.00272 3.17025 R4 3.14490 -0.00136 -0.00154 -0.00094 -0.00248 3.14241 R5 2.70952 -0.00005 -0.00231 -0.00034 -0.00265 2.70687 R6 2.06677 0.00002 0.00078 -0.00001 0.00077 2.06755 R7 2.07225 -0.00007 -0.00003 -0.00008 -0.00011 2.07215 R8 2.88517 0.00131 -0.00050 0.00019 -0.00031 2.88486 R9 2.07738 -0.00016 0.00024 0.00023 0.00047 2.07785 R10 2.77868 0.00260 0.00288 0.00292 0.00581 2.78449 R11 2.90715 0.00180 0.00327 0.00084 0.00411 2.91125 R12 2.65152 0.00166 0.00312 0.00210 0.00522 2.65675 R13 2.06278 -0.00000 -0.00021 0.00004 -0.00017 2.06261 R14 2.87092 -0.00029 -0.00362 -0.00175 -0.00538 2.86555 R15 2.88606 0.00041 0.00136 0.00081 0.00218 2.88825 R16 2.56197 -0.00012 0.00102 0.00094 0.00197 2.56394 R17 2.60483 0.00018 0.00016 0.00086 0.00103 2.60585 R18 2.04586 0.00022 0.00053 0.00013 0.00067 2.04653 R19 2.50003 0.00028 -0.00207 -0.00063 -0.00271 2.49732 R20 2.61751 -0.00018 0.00048 -0.00030 0.00017 2.61768 R21 3.89705 -0.00073 0.00001 0.00209 0.00210 3.89916 R22 2.69096 0.00004 -0.00053 0.00006 -0.00047 2.69048 R23 2.64081 -0.00046 0.00098 -0.00004 0.00093 2.64174 R24 2.33526 0.00029 0.00013 0.00009 0.00022 2.33549 R25 2.67494 0.00008 -0.00003 -0.00021 -0.00024 2.67470 R26 1.91707 -0.00003 -0.00007 -0.00003 -0.00010 1.91697 R27 2.60750 -0.00003 0.00048 0.00045 0.00092 2.60842 R28 2.58912 -0.00093 -0.00216 -0.00086 -0.00302 2.58609 R29 2.48254 0.00024 0.00027 0.00019 0.00046 2.48299 R30 1.91337 -0.00035 -0.00057 -0.00027 -0.00084 1.91252 R31 1.91209 -0.00041 -0.00075 -0.00035 -0.00110 1.91099 R32 2.55610 -0.00014 -0.00027 -0.00007 -0.00034 2.55576 R33 2.06197 -0.00078 -0.00129 -0.00047 -0.00176 2.06021 R34 2.90670 0.00007 -0.00485 -0.00291 -0.00776 2.89894 R35 2.63378 0.00012 0.00100 0.00030 0.00131 2.63509 R36 2.06343 0.00021 0.00109 0.00034 0.00143 2.06486 R37 2.07226 -0.00036 -0.00058 -0.00043 -0.00101 2.07125 R38 3.22574 -0.00128 -0.00318 -0.00113 -0.00431 3.22143 R39 3.91995 0.00111 0.00432 0.00107 0.00540 3.92535 R40 3.99459 0.00032 0.00117 0.00198 0.00314 3.99773 R41 3.95353 -0.00051 -0.00443 -0.00272 -0.00715 3.94637 R42 2.00540 -0.00128 -0.00222 -0.00175 -0.00397 2.00143 R43 1.93051 0.00031 0.00072 0.00045 0.00116 1.93168 R44 1.95708 -0.00064 -0.00096 0.00013 -0.00083 1.95625 R45 1.92711 -0.00004 -0.00021 -0.00020 -0.00041 1.92670 R46 1.95566 -0.00000 -0.00024 -0.00003 -0.00027 1.95538 R47 1.92980 -0.00010 0.00005 -0.00016 -0.00011 1.92969 R48 1.92672 0.00003 -0.00007 0.00004 -0.00003 1.92669 R49 2.00586 -0.00046 0.00105 -0.00028 0.00077 2.00663 R50 1.92850 0.00028 0.00076 0.00054 0.00130 1.92980 R51 2.82642 0.00047 -0.00051 0.00053 0.00002 2.82645 R52 2.87980 0.00024 -0.00056 -0.00153 -0.00209 2.87771 R53 3.07048 0.00229 0.00424 0.00227 0.00650 3.07698 R54 2.69658 0.00019 -0.00106 0.00166 0.00060 2.69718 R55 2.07478 -0.00007 -0.00119 0.00074 -0.00045 2.07433 R56 2.06741 0.00015 0.00065 -0.00102 -0.00038 2.06703 R57 2.06673 -0.00010 0.00042 -0.00014 0.00029 2.06701 R58 2.70395 -0.00007 -0.00063 -0.00054 -0.00117 2.70278 R59 2.06658 0.00003 0.00046 0.00033 0.00079 2.06736 R60 2.06907 -0.00020 -0.00002 -0.00039 -0.00041 2.06865 R61 2.07595 -0.00021 -0.00047 -0.00039 -0.00086 2.07509 A1 2.18005 -0.00067 -0.00155 -0.00135 -0.00291 2.17714 A2 1.92647 -0.00055 -0.00118 -0.00108 -0.00226 1.92421 A3 1.94658 -0.00031 0.00208 0.00017 0.00224 1.94883 A4 1.80876 0.00128 0.00402 0.00347 0.00749 1.81626 A5 1.81505 -0.00081 -0.00217 -0.00170 -0.00387 1.81118 A6 1.73068 0.00170 -0.00108 0.00123 0.00015 1.73083 A7 2.14832 -0.00404 0.00048 0.00179 0.00227 2.15060 A8 1.91662 -0.00214 -0.00117 0.00028 -0.00093 1.91569 A9 1.88913 -0.00088 0.00625 0.00326 0.00951 1.89863 A10 1.94751 0.00628 -0.00157 0.00012 -0.00146 1.94604 A11 1.90446 0.00078 0.00021 0.00116 0.00136 1.90582 A12 1.93923 -0.00189 -0.00487 -0.00344 -0.00833 1.93090 A13 1.86513 -0.00219 0.00160 -0.00121 0.00039 1.86552 A14 1.86132 -0.00221 0.00079 0.00027 0.00108 1.86240 A15 1.96256 0.00062 -0.00549 0.00016 -0.00533 1.95724 A16 2.05250 0.00304 0.00726 0.00311 0.01039 2.06289 A17 1.87996 0.00031 0.00214 0.00130 0.00344 1.88340 A18 1.90886 -0.00051 -0.00475 -0.00469 -0.00944 1.89942 A19 1.79277 -0.00133 -0.00033 -0.00039 -0.00072 1.79205 A20 1.92203 0.00096 -0.00007 0.00024 0.00016 1.92220 A21 1.92435 -0.00074 -0.00005 -0.00015 -0.00021 1.92414 A22 1.89213 0.00407 0.00055 -0.00098 -0.00043 1.89170 A23 1.85723 -0.00127 -0.00133 -0.00008 -0.00142 1.85581 A24 1.85864 -0.00108 0.00132 0.00206 0.00338 1.86202 A25 2.03708 0.00143 -0.00155 -0.00099 -0.00255 2.03453 A26 1.89050 -0.00208 0.00124 0.00009 0.00134 1.89184 A27 2.10889 0.00308 -0.00106 -0.00082 -0.00196 2.10693 A28 2.28233 -0.00315 0.00077 -0.00214 -0.00145 2.28088 A29 1.86617 -0.00012 -0.00034 -0.00063 -0.00100 1.86517 A30 2.14599 0.00058 0.00197 0.00082 0.00278 2.14877 A31 1.95974 -0.00024 0.00023 0.00024 0.00048 1.96022 A32 2.17718 -0.00037 -0.00206 -0.00128 -0.00336 2.17382 A33 1.84903 0.00022 0.00078 -0.00001 0.00074 1.84977 A34 2.02892 -0.00090 -0.00352 0.00091 -0.00263 2.02629 A35 2.40118 0.00067 0.00358 -0.00085 0.00271 2.40389 A36 2.28843 0.00003 0.00068 -0.00028 0.00039 2.28883 A37 1.89666 -0.00018 -0.00072 0.00022 -0.00051 1.89615 A38 2.09070 0.00021 -0.00070 0.00059 -0.00011 2.09058 A39 2.25601 0.00027 0.00033 0.00012 0.00046 2.25646 A40 1.92463 -0.00011 -0.00002 -0.00044 -0.00046 1.92417 A41 2.10199 -0.00016 -0.00026 0.00030 0.00004 2.10203 A42 1.99770 -0.00004 -0.00042 0.00035 -0.00008 1.99762 A43 2.18907 -0.00004 0.00039 0.00012 0.00050 2.18957 A44 2.09628 0.00009 0.00013 -0.00046 -0.00034 2.09595 A45 2.03807 0.00005 0.00064 -0.00034 0.00030 2.03837 A46 2.15529 -0.00006 -0.00069 0.00010 -0.00059 2.15470 A47 2.08926 0.00001 0.00011 0.00025 0.00036 2.08961 A48 1.98377 -0.00006 0.00227 -0.00062 0.00161 1.98538 A49 2.07639 0.00005 0.00314 0.00007 0.00317 2.07956 A50 2.00167 0.00010 0.00329 0.00008 0.00332 2.00499 A51 1.98137 0.00003 0.00011 -0.00019 -0.00008 1.98129 A52 1.85266 0.00028 0.00003 -0.00014 -0.00010 1.85256 A53 2.21389 -0.00026 -0.00023 0.00018 -0.00005 2.21384 A54 2.21632 -0.00002 0.00021 -0.00016 0.00004 2.21636 A55 1.89277 0.00063 0.00142 0.00042 0.00183 1.89460 A56 1.75864 -0.00005 0.00078 0.00252 0.00329 1.76193 A57 2.01973 0.00065 0.00335 0.00144 0.00481 2.02454 A58 1.87252 0.00080 0.00078 0.00224 0.00300 1.87552 A59 1.89277 -0.00111 -0.00333 -0.00394 -0.00727 1.88550 A60 2.01788 -0.00073 -0.00261 -0.00205 -0.00468 2.01320 A61 1.72373 0.00122 0.00305 0.00214 0.00519 1.72892 A62 1.98886 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-3.03544 D59 -3.13952 0.00001 0.00710 -0.00259 0.00450 -3.13502 D60 0.08167 0.00001 -0.00119 -0.00307 -0.00422 0.07745 D61 2.97680 -0.00052 -0.00714 -0.00498 -0.01213 2.96468 D62 -0.03073 -0.00112 -0.00027 -0.00980 -0.01006 -0.04079 D63 -0.27070 -0.00064 0.00327 -0.00419 -0.00091 -0.27161 D64 3.00495 -0.00124 0.01014 -0.00901 0.00116 3.00611 D65 0.91951 0.00047 0.00110 0.00902 0.01013 0.92964 D66 -2.28783 0.00011 0.00317 0.00470 0.00788 -2.27994 D67 -2.10850 0.00055 -0.01030 0.00823 -0.00206 -2.11057 D68 0.96734 0.00019 -0.00823 0.00391 -0.00431 0.96304 D69 -2.04004 -0.00022 0.00232 0.01971 0.02203 -2.01802 D70 -0.09236 -0.00001 0.00560 0.02088 0.02648 -0.06588 D71 1.89205 -0.00012 0.00399 0.02363 0.02762 1.91966 D72 1.12616 0.00015 -0.01280 0.02199 0.00918 1.13534 D73 3.07385 0.00036 -0.00953 0.02316 0.01363 3.08748 D74 -1.22493 0.00025 -0.01113 0.02592 0.01477 -1.21016 D75 -0.03019 -0.00048 0.00349 -0.00556 -0.00206 -0.03225 D76 -3.13544 -0.00061 0.00184 -0.00500 -0.00315 -3.13859 D77 2.96498 0.00015 -0.00400 -0.00033 -0.00433 2.96064 D78 -0.14027 0.00002 -0.00566 0.00023 -0.00543 -0.14570 D79 0.02374 0.00065 -0.00074 0.00860 0.00786 0.03160 D80 3.13980 0.00053 0.00014 0.00353 0.00367 -3.13972 D81 -3.00157 0.00014 0.00511 0.00449 0.00960 -2.99197 D82 0.11449 0.00002 0.00599 -0.00058 0.00541 0.11990 D83 -3.03484 -0.00010 -0.00337 -0.00028 -0.00365 -3.03849 D84 0.08916 -0.00006 0.00311 -0.00005 0.00307 0.09223 D85 0.13938 -0.00023 -0.00487 0.00023 -0.00464 0.13475 D86 -3.01980 -0.00019 0.00162 0.00046 0.00208 -3.01772 D87 -3.09469 -0.00004 -0.00164 -0.00041 -0.00205 -3.09673 D88 0.01044 0.00002 0.00023 0.00008 0.00031 0.01075 D89 0.02839 0.00000 0.00518 -0.00016 0.00502 0.03342 D90 3.13352 0.00006 0.00704 0.00033 0.00737 3.14090 D91 -3.01441 0.00022 0.00342 -0.00067 0.00273 -3.01168 D92 -0.57448 0.00037 0.01644 -0.00131 0.01515 -0.55934 D93 0.16219 0.00016 0.00165 -0.00114 0.00049 0.16269 D94 2.60212 0.00031 0.01467 -0.00177 0.01291 2.61503 D95 -0.05514 0.00002 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0.00063 0.02066 -0.01702 0.00364 -2.58992 D114 0.37357 -0.00012 -0.00638 -0.00226 -0.00863 0.36493 D115 2.47228 -0.00015 -0.01163 -0.00634 -0.01797 2.45431 D116 -1.79552 -0.00018 -0.01192 -0.00650 -0.01842 -1.81394 D117 -3.04250 0.00007 -0.00839 0.00032 -0.00805 -3.05055 D118 -0.94379 0.00004 -0.01363 -0.00376 -0.01739 -0.96118 D119 1.07160 0.00002 -0.01392 -0.00391 -0.01784 1.05376 D120 -2.54685 0.00004 -0.00484 0.00171 -0.00312 -2.54997 D121 -0.49454 0.00005 -0.00406 0.00073 -0.00332 -0.49786 D122 1.57359 -0.00017 -0.00425 -0.00164 -0.00589 1.56770 D123 -0.47590 -0.00011 -0.00924 -0.00412 -0.01336 -0.48926 D124 1.57640 -0.00010 -0.00846 -0.00510 -0.01355 1.56285 D125 -2.63865 -0.00032 -0.00866 -0.00747 -0.01612 -2.65477 D126 1.54497 0.00010 -0.01063 -0.00424 -0.01490 1.53008 D127 -2.68591 0.00011 -0.00985 -0.00522 -0.01509 -2.70100 D128 -0.61778 -0.00011 -0.01005 -0.00759 -0.01766 -0.63544 D129 -2.95806 0.00011 0.00247 0.00141 0.00389 -2.95417 D130 -0.88541 0.00018 0.00276 0.00169 0.00445 -0.88096 D131 1.18086 0.00021 0.00189 -0.00076 0.00113 1.18199 D132 0.45416 -0.00009 0.00461 -0.00145 0.00316 0.45732 D133 2.52681 -0.00002 0.00489 -0.00117 0.00372 2.53053 D134 -1.69011 0.00001 0.00402 -0.00362 0.00040 -1.68971 D135 -3.07709 -0.00010 0.00009 0.01228 0.01236 -3.06473 D136 -1.05781 0.00010 0.00463 0.01298 0.01764 -1.04017 D137 0.97807 -0.00004 0.00203 0.01384 0.01587 0.99394 D138 0.12949 0.00003 -0.00137 0.01667 0.01530 0.14479 D139 2.14877 0.00022 0.00318 0.01737 0.02057 2.16935 D140 -2.09853 0.00008 0.00058 0.01823 0.01881 -2.07973 D141 -1.61518 0.00033 0.01636 0.14122 0.15758 -1.45760 D142 0.37893 0.00086 0.01556 0.14218 0.15774 0.53667 D143 2.75842 0.00051 0.01710 0.13989 0.15700 2.91541 D144 1.50019 -0.00001 0.01333 -0.21689 -0.20354 1.29665 D145 -2.71343 -0.00005 0.01439 -0.21690 -0.20252 -2.91594 D146 -0.61445 -0.00012 0.01381 -0.22160 -0.20780 -0.82224 D147 0.84793 0.00002 -0.01888 0.04456 0.02568 0.87362 D148 2.93853 -0.00003 -0.01985 0.04405 0.02420 2.96273 D149 -1.26981 -0.00007 -0.01965 0.04414 0.02449 -1.24532 Item Value Threshold Converged? Maximum Force 0.006283 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.398803 0.001800 NO RMS Displacement 0.050861 0.001200 NO Predicted change in Energy=-4.494903D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:18:40 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.120765 14.411492 -1.379494 2 8 0 21.071599 14.198991 -2.502562 3 8 0 20.195200 13.702799 -0.033189 4 8 0 20.048600 16.039238 -0.979913 5 6 0 20.764498 17.054752 -1.692678 6 1 0 20.923526 16.737924 -2.727754 7 1 0 21.736658 17.207040 -1.208842 8 6 0 20.031612 18.393128 -1.646345 9 1 0 20.625877 19.099775 -2.243431 10 8 0 18.687987 18.311566 -2.245662 11 6 0 17.783723 19.102892 -1.515843 12 1 0 17.085191 19.599210 -2.191909 13 7 0 16.957995 18.191201 -0.629046 14 6 0 17.442635 16.988782 -0.228841 15 1 0 18.322676 16.531187 -0.663551 16 7 0 16.740699 16.469990 0.763414 17 6 0 15.706252 17.359147 1.004546 18 6 0 14.541343 17.243393 1.814873 19 8 0 14.150185 16.285404 2.490644 20 7 0 13.770958 18.428216 1.737241 21 1 0 12.973579 18.452480 2.363852 22 6 0 14.034709 19.502010 0.910998 23 7 0 13.201918 20.582563 1.019005 24 1 0 13.360886 21.291780 0.314724 25 1 0 12.231552 20.434252 1.261952 26 7 0 15.048082 19.541388 0.075550 27 6 0 15.851625 18.456098 0.150248 28 6 0 19.749522 19.021188 -0.268186 29 1 0 19.319406 18.257136 0.379731 30 6 0 18.629900 20.008553 -0.621555 31 1 0 18.092593 20.392498 0.248977 32 1 0 19.020042 20.850778 -1.204466 33 8 0 20.848522 19.574662 0.387787 34 78 0 17.488265 14.735598 1.594329 35 7 0 19.364913 15.554193 1.944861 36 7 0 15.543134 13.933489 1.374178 37 7 0 18.481033 12.925906 1.911436 38 1 0 17.927964 12.080888 1.771569 39 1 0 19.199657 12.997371 1.132960 40 1 0 18.962163 12.830563 2.807139 41 1 0 15.391868 13.043766 1.848546 42 1 0 14.906605 14.632727 1.794407 43 1 0 15.296878 13.809025 0.391014 44 1 0 19.517789 16.600783 1.999589 45 1 0 19.716392 15.227949 2.847590 46 1 0 19.992413 15.169741 1.216792 47 15 0 21.370457 18.656254 1.725748 48 8 0 22.462576 17.736930 1.279420 49 8 0 20.104959 18.132405 2.391388 50 8 0 21.918252 19.881525 2.647644 51 6 0 23.239018 20.366580 2.407965 52 1 0 23.275977 20.963116 1.487259 53 1 0 23.498976 21.004984 3.257271 54 1 0 23.952387 19.541358 2.327047 55 8 0 18.544489 14.186180 -1.858874 56 6 0 18.216036 14.565588 -3.198193 57 1 0 18.926628 14.134842 -3.909782 58 1 0 17.210354 14.185145 -3.403625 59 1 0 18.214397 15.658101 -3.308698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1043053 0.0908144 0.0690457 Leave Link 202 at Mon Dec 8 20:18:40 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4940.2450897020 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:18:40 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16208 LenP2D= 54222. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.59D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 566 567 568 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:18:40 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:18:40 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.070517 0.072666 -0.205845 Rot= 0.999997 -0.001734 0.001454 0.001190 Ang= -0.29 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30484708640 Leave Link 401 at Mon Dec 8 20:18:42 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50514928529 DIIS: error= 4.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50514928529 IErMin= 1 ErrMin= 4.37D-03 ErrMax= 4.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-03 BMatP= 6.99D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.282 Goal= None Shift= 0.000 GapD= 1.282 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-04 MaxDP=1.65D-02 OVMax= 3.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 E= -2465.51818366984 Delta-E= -0.013034384553 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51818366984 IErMin= 2 ErrMin= 6.03D-04 ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 6.99D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: -0.548D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=4.00D-03 DE=-1.30D-02 OVMax= 5.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.78D-05 CP: 1.00D+00 1.08D+00 E= -2465.51814733592 Delta-E= 0.000036333918 Rises=F Damp=F DIIS: error= 7.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51818366984 IErMin= 2 ErrMin= 6.03D-04 ErrMax= 7.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: -0.510D-01 0.658D+00 0.393D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.136D-01 0.582D+00 0.432D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=2.90D-03 DE= 3.63D-05 OVMax= 3.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.09D+00 3.82D-01 E= -2465.51836805706 Delta-E= -0.000220721135 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51836805706 IErMin= 4 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.153D-01 0.157D+00 0.236D+00 0.622D+00 Coeff-En: 0.000D+00 0.000D+00 0.260D-01 0.974D+00 Coeff: -0.153D-01 0.157D+00 0.236D+00 0.623D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=6.99D-04 DE=-2.21D-04 OVMax= 9.91D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 1.10D+00 4.99D-01 6.86D-01 E= -2465.51838216780 Delta-E= -0.000014110741 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51838216780 IErMin= 5 ErrMin= 5.78D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.393D-01 0.115D+00 0.405D+00 0.445D+00 Coeff: -0.495D-02 0.393D-01 0.115D+00 0.405D+00 0.445D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.79D-04 DE=-1.41D-05 OVMax= 2.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.10D+00 4.95D-01 7.64D-01 5.71D-01 E= -2465.51838370953 Delta-E= -0.000001541731 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51838370953 IErMin= 6 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03-0.138D-02 0.281D-01 0.127D+00 0.230D+00 0.617D+00 Coeff: -0.488D-03-0.138D-02 0.281D-01 0.127D+00 0.230D+00 0.617D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.04D-07 MaxDP=3.82D-05 DE=-1.54D-06 OVMax= 6.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.10D+00 4.98D-01 7.72D-01 6.22D-01 CP: 6.64D-01 E= -2465.51838378301 Delta-E= -0.000000073476 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51838378301 IErMin= 7 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04-0.369D-02 0.807D-02 0.446D-01 0.103D+00 0.365D+00 Coeff-Com: 0.483D+00 Coeff: 0.519D-04-0.369D-02 0.807D-02 0.446D-01 0.103D+00 0.365D+00 Coeff: 0.483D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=1.67D-05 DE=-7.35D-08 OVMax= 3.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.10D+00 4.99D-01 7.74D-01 6.18D-01 CP: 7.28D-01 5.24D-01 E= -2465.51838379489 Delta-E= -0.000000011889 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51838379489 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-04-0.217D-02 0.128D-02 0.109D-01 0.332D-01 0.142D+00 Coeff-Com: 0.292D+00 0.523D+00 Coeff: 0.930D-04-0.217D-02 0.128D-02 0.109D-01 0.332D-01 0.142D+00 Coeff: 0.292D+00 0.523D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=6.53D-06 DE=-1.19D-08 OVMax= 1.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.09D-08 CP: 1.00D+00 1.10D+00 4.99D-01 7.74D-01 6.23D-01 CP: 7.28D-01 6.31D-01 6.47D-01 E= -2465.51838379620 Delta-E= -0.000000001301 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51838379620 IErMin= 9 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-04-0.880D-03-0.264D-03 0.921D-03 0.724D-02 0.401D-01 Coeff-Com: 0.120D+00 0.337D+00 0.496D+00 Coeff: 0.510D-04-0.880D-03-0.264D-03 0.921D-03 0.724D-02 0.401D-01 Coeff: 0.120D+00 0.337D+00 0.496D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=3.05D-06 DE=-1.30D-09 OVMax= 4.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.10D+00 4.99D-01 7.74D-01 6.24D-01 CP: 7.34D-01 6.30D-01 7.76D-01 7.30D-01 E= -2465.51838379649 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51838379649 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.154D-03-0.325D-03-0.107D-02-0.808D-03 0.162D-02 Coeff-Com: 0.235D-01 0.105D+00 0.250D+00 0.622D+00 Coeff: 0.142D-04-0.154D-03-0.325D-03-0.107D-02-0.808D-03 0.162D-02 Coeff: 0.235D-01 0.105D+00 0.250D+00 0.622D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.64D-06 DE=-2.94D-10 OVMax= 1.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.77D-09 CP: 1.00D+00 1.10D+00 4.99D-01 7.75D-01 6.24D-01 CP: 7.34D-01 6.40D-01 8.02D-01 8.07D-01 8.53D-01 E= -2465.51838379645 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.51838379649 IErMin=11 ErrMin= 5.36D-08 ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-05 0.886D-04-0.111D-03-0.698D-03-0.176D-02-0.672D-02 Coeff-Com: -0.105D-01-0.100D-01 0.350D-01 0.325D+00 0.670D+00 Coeff: -0.221D-05 0.886D-04-0.111D-03-0.698D-03-0.176D-02-0.672D-02 Coeff: -0.105D-01-0.100D-01 0.350D-01 0.325D+00 0.670D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=1.05D-06 DE= 4.37D-11 OVMax= 9.50D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 3.29D-09 CP: 1.00D+00 1.10D+00 4.99D-01 7.75D-01 6.24D-01 CP: 7.34D-01 6.43D-01 8.18D-01 8.40D-01 9.79D-01 CP: 8.83D-01 E= -2465.51838379643 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2465.51838379649 IErMin=12 ErrMin= 2.78D-08 ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-13 BMatP= 3.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05 0.719D-04-0.274D-04-0.288D-03-0.958D-03-0.419D-02 Coeff-Com: -0.912D-02-0.188D-01-0.986D-02 0.117D+00 0.393D+00 0.533D+00 Coeff: -0.305D-05 0.719D-04-0.274D-04-0.288D-03-0.958D-03-0.419D-02 Coeff: -0.912D-02-0.188D-01-0.986D-02 0.117D+00 0.393D+00 0.533D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.20D-09 MaxDP=2.93D-07 DE= 1.82D-11 OVMax= 3.01D-07 SCF Done: E(RB3LYP) = -2465.51838380 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0386 KE= 2.373872231853D+03 PE=-1.565056827315D+04 EE= 5.870932567802D+03 Leave Link 502 at Mon Dec 8 20:19:20 2025, MaxMem= 4026531840 cpu: 905.0 elap: 37.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:19:20 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= 19306 NPrTT= 120500 LenC2= 16208 LenP2D= 54222. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:19:20 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:19:20 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:19:31 2025, MaxMem= 4026531840 cpu: 252.8 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.16159726D+00-1.10667428D-01 8.27446294D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000605827 -0.000931780 -0.000053303 2 8 0.000098941 -0.000159126 -0.000164696 3 8 0.000676955 0.000212199 -0.001067424 4 8 0.000127222 0.000436762 0.000962824 5 6 0.000311108 -0.000108208 -0.000843327 6 1 0.000009500 0.000065413 0.000156714 7 1 0.000042368 0.000365249 -0.000317933 8 6 0.000647960 0.000772657 0.000678793 9 1 -0.000310222 -0.000328452 -0.000231706 10 8 -0.000719055 0.000142784 -0.000077749 11 6 0.000691314 0.000490086 0.000707358 12 1 -0.000061979 -0.000057722 -0.000019280 13 7 -0.000781835 -0.000836905 -0.001402962 14 6 -0.000274655 0.000315267 -0.000542235 15 1 0.000017243 0.000056011 -0.000070348 16 7 -0.001067730 -0.000918440 0.002039026 17 6 0.000306448 0.000990496 -0.000886203 18 6 0.000231749 -0.000236090 -0.000045980 19 8 -0.000102578 -0.000017846 0.000094803 20 7 -0.000202443 0.000448225 -0.000115497 21 1 -0.000086049 -0.000188671 -0.000080398 22 6 -0.000296227 -0.000332212 0.000557206 23 7 0.000163998 0.000077053 -0.000516513 24 1 -0.000174756 -0.000081000 -0.000060201 25 1 0.000146599 0.000043894 0.000354127 26 7 0.000504340 0.000026774 0.000003428 27 6 0.000152439 0.000503487 0.000385874 28 6 -0.000384126 -0.000997576 -0.001389328 29 1 -0.000077119 0.000120815 0.000221092 30 6 -0.000363802 0.000090440 0.000658873 31 1 0.000221227 0.000063733 -0.000154112 32 1 -0.000032650 0.000099161 0.000022084 33 8 0.001133268 -0.000529096 0.000435987 34 78 0.000500222 -0.000241664 -0.000737734 35 7 0.000290607 -0.000255299 0.000255887 36 7 0.000092515 0.000208091 -0.000101639 37 7 0.000596975 -0.000175120 0.000545123 38 1 -0.000178184 0.000037417 0.000016210 39 1 -0.000471223 0.000225517 0.000023277 40 1 -0.000241176 -0.000148882 -0.000055934 41 1 0.000003307 -0.000069536 0.000112714 42 1 -0.000184314 0.000015543 0.000128333 43 1 0.000093044 0.000017148 -0.000003253 44 1 -0.000822909 0.000322400 -0.000039175 45 1 -0.000167927 -0.000036023 0.000039915 46 1 -0.000306568 0.000182689 0.000236291 47 15 0.000223040 0.000214883 -0.000860291 48 8 -0.000314760 -0.000236667 0.000166820 49 8 -0.000527826 -0.000429383 0.000162423 50 8 0.000385411 0.000377480 0.000621149 51 6 0.000027771 0.000628190 -0.000017351 52 1 -0.000078002 0.000071341 0.000050287 53 1 0.000180171 0.000081949 0.000058155 54 1 -0.000003683 -0.000162198 -0.000027954 55 8 0.001124803 -0.000324639 0.000230111 56 6 -0.000229158 -0.000042355 -0.000305577 57 1 0.000034036 0.000064273 0.000158779 58 1 0.000044984 -0.000024868 0.000114222 59 1 -0.000012787 0.000102331 -0.000009780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039026 RMS 0.000448921 Leave Link 716 at Mon Dec 8 20:19:31 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 0.007306322 RMS 0.001107484 Search for a local minimum. Step number 97 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11075D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 95 96 97 DE= -4.46D-04 DEPred=-4.49D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 1.9956D+00 1.4267D+00 Trust test= 9.93D-01 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 ITU= 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00120 0.00202 0.00252 0.00322 Eigenvalues --- 0.00663 0.00795 0.00943 0.01048 0.01105 Eigenvalues --- 0.01490 0.01565 0.01611 0.01702 0.01738 Eigenvalues --- 0.01883 0.01971 0.02079 0.02143 0.02206 Eigenvalues --- 0.02336 0.02464 0.02645 0.02745 0.03030 Eigenvalues --- 0.03065 0.03356 0.03400 0.03532 0.03641 Eigenvalues --- 0.03861 0.04003 0.04182 0.04340 0.04425 Eigenvalues --- 0.05066 0.05138 0.05449 0.05611 0.05887 Eigenvalues --- 0.05963 0.06032 0.06324 0.06669 0.06961 Eigenvalues --- 0.07240 0.07348 0.07910 0.08582 0.09519 Eigenvalues --- 0.09883 0.09927 0.10294 0.10432 0.10770 Eigenvalues --- 0.11069 0.11848 0.12205 0.12350 0.12676 Eigenvalues --- 0.13298 0.13479 0.14449 0.14520 0.15062 Eigenvalues --- 0.15237 0.15411 0.15648 0.15720 0.15803 Eigenvalues --- 0.15833 0.15898 0.15967 0.15981 0.16008 Eigenvalues --- 0.16035 0.16119 0.16181 0.16298 0.16445 Eigenvalues --- 0.16504 0.16775 0.17030 0.17289 0.17739 Eigenvalues --- 0.18079 0.18799 0.19422 0.20062 0.21270 Eigenvalues --- 0.21635 0.21897 0.22112 0.22872 0.23577 Eigenvalues --- 0.24128 0.24337 0.24418 0.24895 0.24963 Eigenvalues --- 0.25157 0.25712 0.26266 0.26468 0.26729 Eigenvalues --- 0.28315 0.28991 0.29331 0.29776 0.31330 Eigenvalues --- 0.32097 0.32638 0.33414 0.33636 0.34118 Eigenvalues --- 0.34174 0.34289 0.34297 0.34324 0.34380 Eigenvalues --- 0.34463 0.34491 0.34565 0.34644 0.34748 Eigenvalues --- 0.34883 0.35239 0.35312 0.35521 0.36154 Eigenvalues --- 0.36916 0.37695 0.38285 0.39655 0.41469 Eigenvalues --- 0.42270 0.42480 0.42856 0.43247 0.43303 Eigenvalues --- 0.43449 0.43511 0.43800 0.43836 0.43963 Eigenvalues --- 0.44303 0.44641 0.45128 0.46048 0.47759 Eigenvalues --- 0.49108 0.49347 0.50271 0.52188 0.53793 Eigenvalues --- 0.55483 0.56746 0.58435 0.61072 0.62926 Eigenvalues --- 0.65311 0.66887 0.67451 0.70875 0.81959 Eigenvalues --- 0.89523 1.05973 1.90828 2.46160 4.43813 Eigenvalues --- 30.95492 RFO step: Lambda=-1.93789737D-04 EMin= 9.44136251D-04 Quartic linear search produced a step of 0.10985. Iteration 1 RMS(Cart)= 0.02080201 RMS(Int)= 0.00024931 Iteration 2 RMS(Cart)= 0.00036099 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001241 ITry= 1 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80961 0.00021 -0.00008 0.00015 0.00007 2.80968 R2 2.87855 -0.00101 0.00017 0.00022 0.00039 2.87893 R3 3.17025 0.00138 -0.00030 0.00058 0.00028 3.17054 R4 3.14241 -0.00094 -0.00027 -0.00211 -0.00238 3.14003 R5 2.70687 -0.00022 -0.00029 -0.00008 -0.00038 2.70650 R6 2.06755 -0.00017 0.00009 0.00013 0.00022 2.06777 R7 2.07215 -0.00005 -0.00001 -0.00010 -0.00011 2.07203 R8 2.88486 0.00112 -0.00003 -0.00018 -0.00022 2.88465 R9 2.07785 -0.00025 0.00005 -0.00048 -0.00043 2.07742 R10 2.78449 0.00132 0.00064 0.00184 0.00247 2.78696 R11 2.91125 0.00059 0.00045 -0.00012 0.00033 2.91158 R12 2.65675 0.00054 0.00057 0.00121 0.00179 2.65853 R13 2.06261 0.00003 -0.00002 -0.00007 -0.00009 2.06252 R14 2.86555 0.00135 -0.00059 -0.00203 -0.00262 2.86292 R15 2.88825 -0.00014 0.00024 0.00065 0.00089 2.88914 R16 2.56394 0.00089 0.00022 0.00000 0.00022 2.56416 R17 2.60585 0.00006 0.00011 0.00015 0.00025 2.60611 R18 2.04653 0.00002 0.00007 0.00038 0.00045 2.04698 R19 2.49732 0.00314 -0.00030 -0.00001 -0.00030 2.49702 R20 2.61768 -0.00078 0.00002 0.00002 0.00004 2.61772 R21 3.89916 -0.00020 0.00023 -0.00118 -0.00095 3.89821 R22 2.69048 0.00017 -0.00005 -0.00039 -0.00045 2.69004 R23 2.64174 -0.00136 0.00010 0.00032 0.00041 2.64215 R24 2.33549 0.00010 0.00002 -0.00001 0.00001 2.33550 R25 2.67470 0.00004 -0.00003 0.00070 0.00068 2.67538 R26 1.91697 0.00001 -0.00001 -0.00004 -0.00005 1.91692 R27 2.60842 -0.00044 0.00010 -0.00001 0.00009 2.60851 R28 2.58609 -0.00007 -0.00033 -0.00173 -0.00206 2.58404 R29 2.48299 0.00020 0.00005 0.00073 0.00078 2.48377 R30 1.91252 -0.00004 -0.00009 -0.00060 -0.00069 1.91183 R31 1.91099 -0.00006 -0.00012 -0.00079 -0.00091 1.91008 R32 2.55576 -0.00009 -0.00004 -0.00062 -0.00066 2.55510 R33 2.06021 0.00008 -0.00019 -0.00085 -0.00104 2.05917 R34 2.89894 0.00087 -0.00085 -0.00036 -0.00121 2.89773 R35 2.63509 0.00109 0.00014 0.00145 0.00159 2.63668 R36 2.06486 -0.00021 0.00016 0.00009 0.00025 2.06510 R37 2.07125 0.00005 -0.00011 0.00001 -0.00010 2.07114 R38 3.22143 -0.00020 -0.00047 -0.00287 -0.00334 3.21809 R39 3.92535 -0.00074 0.00059 0.00065 0.00124 3.92659 R40 3.99773 -0.00008 0.00035 0.00004 0.00039 3.99812 R41 3.94637 -0.00000 -0.00079 -0.00186 -0.00264 3.94373 R42 2.00143 0.00020 -0.00044 -0.00076 -0.00119 2.00024 R43 1.93168 -0.00001 0.00013 0.00019 0.00032 1.93199 R44 1.95625 -0.00042 -0.00009 -0.00269 -0.00278 1.95347 R45 1.92670 0.00011 -0.00005 0.00015 0.00011 1.92681 R46 1.95538 0.00018 -0.00003 -0.00007 -0.00010 1.95528 R47 1.92969 -0.00002 -0.00001 0.00003 0.00002 1.92971 R48 1.92669 0.00006 -0.00000 0.00010 0.00010 1.92679 R49 2.00663 -0.00032 0.00008 0.00179 0.00188 2.00851 R50 1.92980 -0.00015 0.00014 -0.00003 0.00011 1.92991 R51 2.82645 -0.00013 0.00000 -0.00039 -0.00039 2.82606 R52 2.87771 0.00066 -0.00023 0.00126 0.00103 2.87874 R53 3.07698 0.00131 0.00071 0.00391 0.00463 3.08161 R54 2.69718 0.00032 0.00007 0.00044 0.00051 2.69769 R55 2.07433 -0.00001 -0.00005 -0.00057 -0.00062 2.07371 R56 2.06703 0.00014 -0.00004 0.00087 0.00083 2.06787 R57 2.06701 0.00012 0.00003 0.00032 0.00035 2.06736 R58 2.70278 0.00010 -0.00013 0.00002 -0.00010 2.70267 R59 2.06736 -0.00011 0.00009 -0.00016 -0.00008 2.06729 R60 2.06865 -0.00005 -0.00005 -0.00011 -0.00016 2.06849 R61 2.07509 0.00010 -0.00009 0.00016 0.00007 2.07515 A1 2.17714 -0.00058 -0.00032 0.00053 0.00021 2.17735 A2 1.92421 -0.00036 -0.00025 -0.00072 -0.00096 1.92325 A3 1.94883 -0.00017 0.00025 0.00026 0.00051 1.94933 A4 1.81626 0.00025 0.00082 0.00119 0.00202 1.81828 A5 1.81118 0.00020 -0.00043 -0.00225 -0.00267 1.80851 A6 1.73083 0.00109 0.00002 0.00119 0.00120 1.73204 A7 2.15060 -0.00547 0.00025 -0.00107 -0.00082 2.14978 A8 1.91569 -0.00228 -0.00010 0.00007 -0.00005 1.91565 A9 1.89863 -0.00192 0.00104 0.00581 0.00685 1.90548 A10 1.94604 0.00731 -0.00016 -0.00234 -0.00250 1.94354 A11 1.90582 0.00063 0.00015 -0.00185 -0.00170 1.90411 A12 1.93090 -0.00175 -0.00091 -0.00120 -0.00212 1.92877 A13 1.86552 -0.00206 0.00004 -0.00037 -0.00033 1.86519 A14 1.86240 -0.00248 0.00012 0.00012 0.00023 1.86262 A15 1.95724 0.00150 -0.00059 -0.00423 -0.00481 1.95243 A16 2.06289 0.00223 0.00114 0.00344 0.00457 2.06746 A17 1.88340 -0.00033 0.00038 -0.00061 -0.00023 1.88317 A18 1.89942 0.00017 -0.00104 0.00168 0.00064 1.90006 A19 1.79205 -0.00116 -0.00008 -0.00059 -0.00067 1.79138 A20 1.92220 0.00165 0.00002 0.00043 0.00044 1.92264 A21 1.92414 -0.00060 -0.00002 -0.00017 -0.00020 1.92394 A22 1.89170 0.00447 -0.00005 0.00182 0.00177 1.89347 A23 1.85581 -0.00175 -0.00016 -0.00225 -0.00240 1.85341 A24 1.86202 -0.00269 0.00037 -0.00050 -0.00012 1.86190 A25 2.03453 0.00103 -0.00028 0.00009 -0.00019 2.03434 A26 1.89184 0.00000 0.00015 0.00124 0.00139 1.89323 A27 2.10693 0.00644 -0.00021 -0.00152 -0.00176 2.10517 A28 2.28088 -0.00601 -0.00016 0.00391 0.00373 2.28461 A29 1.86517 -0.00048 -0.00011 -0.00016 -0.00028 1.86489 A30 2.14877 0.00033 0.00031 0.00018 0.00046 2.14923 A31 1.96022 -0.00083 0.00005 0.00069 0.00075 1.96097 A32 2.17382 0.00050 -0.00037 -0.00064 -0.00103 2.17280 A33 1.84977 -0.00019 0.00008 -0.00075 -0.00069 1.84908 A34 2.02629 0.00211 -0.00029 -0.00515 -0.00550 2.02079 A35 2.40389 -0.00191 0.00030 0.00708 0.00733 2.41122 A36 2.28883 -0.00063 0.00004 -0.00113 -0.00109 2.28774 A37 1.89615 0.00038 -0.00006 0.00063 0.00058 1.89673 A38 2.09058 0.00026 -0.00001 0.00010 0.00008 2.09067 A39 2.25646 0.00007 0.00005 0.00014 0.00019 2.25665 A40 1.92417 0.00010 -0.00005 -0.00020 -0.00025 1.92392 A41 2.10203 -0.00016 0.00000 0.00005 0.00005 2.10208 A42 1.99762 0.00004 -0.00001 -0.00087 -0.00089 1.99673 A43 2.18957 -0.00032 0.00005 -0.00023 -0.00019 2.18938 A44 2.09595 0.00028 -0.00004 0.00118 0.00113 2.09707 A45 2.03837 0.00022 0.00003 0.00127 0.00130 2.03968 A46 2.15470 -0.00010 -0.00006 0.00001 -0.00006 2.15464 A47 2.08961 -0.00012 0.00004 -0.00121 -0.00117 2.08844 A48 1.98538 0.00011 0.00018 0.00366 0.00378 1.98915 A49 2.07956 0.00001 0.00035 0.00361 0.00391 2.08347 A50 2.00499 -0.00000 0.00037 0.00387 0.00416 2.00915 A51 1.98129 0.00029 -0.00001 -0.00005 -0.00006 1.98122 A52 1.85256 0.00112 -0.00001 -0.00040 -0.00041 1.85216 A53 2.21384 -0.00091 -0.00001 0.00052 0.00051 2.21435 A54 2.21636 -0.00022 0.00000 -0.00009 -0.00008 2.21628 A55 1.89460 0.00088 0.00020 0.00296 0.00317 1.89777 A56 1.76193 -0.00053 0.00036 -0.00219 -0.00183 1.76010 A57 2.02454 -0.00026 0.00053 0.00166 0.00220 2.02673 A58 1.87552 0.00086 0.00033 -0.00007 0.00026 1.87578 A59 1.88550 -0.00023 -0.00080 -0.00308 -0.00388 1.88162 A60 2.01320 -0.00055 -0.00051 0.00096 0.00045 2.01365 A61 1.72892 0.00128 0.00057 0.00180 0.00236 1.73128 A62 1.98464 -0.00088 -0.00046 -0.00078 -0.00124 1.98340 A63 1.91901 0.00017 0.00009 0.00191 0.00199 1.92100 A64 1.98399 0.00106 0.00019 -0.00043 -0.00023 1.98375 A65 1.93616 -0.00181 -0.00001 0.00037 0.00035 1.93652 A66 1.90576 0.00018 -0.00030 -0.00237 -0.00266 1.90309 A67 1.97870 0.00114 -0.00033 0.00098 0.00066 1.97935 A68 1.63487 -0.00094 0.00011 -0.00225 -0.00214 1.63273 A69 1.51444 0.00025 0.00020 0.00099 0.00119 1.51563 A70 1.45694 0.00118 0.00004 0.00115 0.00119 1.45813 A71 1.69546 -0.00037 -0.00028 0.00030 0.00003 1.69548 A72 2.12769 -0.00115 0.00040 -0.00515 -0.00475 2.12294 A73 1.91123 0.00003 -0.00050 -0.00056 -0.00106 1.91017 A74 1.85730 0.00021 0.00081 0.00393 0.00475 1.86204 A75 1.79273 0.00058 -0.00062 0.00095 0.00032 1.79305 A76 1.89213 0.00047 -0.00001 -0.00038 -0.00039 1.89175 A77 1.86937 -0.00005 -0.00020 0.00180 0.00160 1.87097 A78 2.00299 -0.00010 -0.00005 -0.00029 -0.00034 2.00265 A79 1.84121 0.00022 -0.00027 0.00202 0.00175 1.84296 A80 1.94781 -0.00015 0.00056 -0.00068 -0.00012 1.94769 A81 1.88544 -0.00003 0.00022 -0.00047 -0.00025 1.88519 A82 1.88159 0.00000 -0.00008 -0.00022 -0.00030 1.88129 A83 1.90184 0.00006 -0.00042 -0.00033 -0.00075 1.90109 A84 2.02585 -0.00029 0.00020 -0.00110 -0.00090 2.02495 A85 1.72347 -0.00049 0.00117 0.00135 0.00253 1.72599 A86 2.02424 0.00032 -0.00085 -0.00081 -0.00166 2.02258 A87 1.89898 0.00021 -0.00019 -0.00026 -0.00045 1.89853 A88 1.87394 0.00001 0.00018 0.00029 0.00046 1.87440 A89 1.90759 0.00025 -0.00049 0.00074 0.00026 1.90784 A90 1.89704 0.00004 -0.00003 0.00086 0.00083 1.89787 A91 1.84831 0.00007 0.00022 0.00006 0.00028 1.84859 A92 1.71325 -0.00007 0.00019 -0.00112 -0.00093 1.71232 A93 2.12444 -0.00042 0.00067 -0.00059 0.00007 2.12451 A94 1.96690 0.00034 -0.00015 0.00038 0.00023 1.96713 A95 1.86602 0.00009 -0.00095 0.00028 -0.00067 1.86535 A96 2.06233 0.00077 -0.00251 0.00081 -0.00170 2.06063 A97 1.93552 -0.00010 0.00072 -0.00488 -0.00416 1.93136 A98 1.86281 0.00027 -0.00056 0.00595 0.00539 1.86820 A99 1.93857 -0.00018 0.00020 -0.00105 -0.00086 1.93771 A100 1.90295 -0.00006 0.00004 -0.00027 -0.00022 1.90273 A101 1.90286 0.00009 -0.00013 0.00232 0.00219 1.90505 A102 1.92066 -0.00002 -0.00028 -0.00207 -0.00236 1.91830 A103 2.03946 0.00037 -0.00011 0.00085 0.00074 2.04020 A104 1.93423 -0.00014 0.00013 -0.00062 -0.00049 1.93373 A105 1.86975 -0.00013 0.00002 0.00050 0.00053 1.87027 A106 1.93746 0.00005 0.00015 -0.00102 -0.00087 1.93659 A107 1.91540 0.00014 -0.00021 -0.00019 -0.00039 1.91500 A108 1.90419 0.00003 -0.00004 0.00067 0.00063 1.90481 A109 1.90235 0.00006 -0.00006 0.00067 0.00061 1.90296 A110 3.20989 -0.00011 -0.00008 0.00129 0.00122 3.21111 A111 3.15240 0.00082 -0.00024 0.00145 0.00121 3.15361 A112 2.87169 0.00032 0.00008 -0.00048 -0.00039 2.87130 A113 3.07367 -0.00045 -0.00032 -0.00038 -0.00070 3.07296 D1 0.05274 -0.00045 -0.00233 -0.00673 -0.00906 0.04368 D2 2.42532 -0.00127 -0.00228 -0.00563 -0.00791 2.41741 D3 -1.99384 -0.00066 -0.00252 -0.00735 -0.00987 -2.00372 D4 -0.58939 -0.00034 -0.00341 -0.01387 -0.01728 -0.60667 D5 -2.97655 0.00039 -0.00281 -0.01289 -0.01571 -2.99226 D6 1.43848 -0.00026 -0.00359 -0.01397 -0.01756 1.42092 D7 0.48152 -0.00088 0.00498 0.02277 0.02775 0.50927 D8 -1.60275 0.00088 0.00423 0.02147 0.02570 -1.57705 D9 2.62743 0.00029 0.00362 0.01969 0.02331 2.65075 D10 -3.10615 -0.00002 -0.00008 -0.00035 -0.00043 -3.10658 D11 -1.04744 -0.00113 0.00012 -0.00337 -0.00324 -1.05068 D12 1.03195 0.00025 0.00040 -0.00511 -0.00472 1.02723 D13 -0.96895 0.00092 -0.00098 -0.00274 -0.00372 -0.97267 D14 1.08977 -0.00020 -0.00077 -0.00576 -0.00652 1.08324 D15 -3.11403 0.00118 -0.00050 -0.00750 -0.00800 -3.12203 D16 1.10416 -0.00053 -0.00128 -0.00585 -0.00713 1.09703 D17 -3.12031 -0.00164 -0.00108 -0.00887 -0.00994 -3.13025 D18 -1.04092 -0.00026 -0.00080 -0.01061 -0.01142 -1.05234 D19 2.48394 0.00375 0.00062 0.00632 0.00695 2.49089 D20 -1.75305 0.00136 0.00067 0.00366 0.00434 -1.74871 D21 0.25158 0.00089 -0.00038 0.00503 0.00465 0.25623 D22 -0.84063 -0.00171 0.00133 -0.00040 0.00093 -0.83970 D23 -2.80911 -0.00274 0.00073 -0.00039 0.00034 -2.80877 D24 1.28516 -0.00151 0.00081 -0.00096 -0.00015 1.28500 D25 -2.96699 -0.00014 0.00120 -0.00449 -0.00330 -2.97029 D26 1.34771 -0.00117 0.00060 -0.00449 -0.00388 1.34383 D27 -0.84121 0.00006 0.00068 -0.00506 -0.00438 -0.84559 D28 1.32323 0.00072 0.00123 -0.00420 -0.00297 1.32026 D29 -0.64525 -0.00031 0.00063 -0.00419 -0.00356 -0.64881 D30 -2.83417 0.00092 0.00070 -0.00476 -0.00405 -2.83822 D31 2.47300 -0.00110 -0.00077 -0.00519 -0.00595 2.46705 D32 -1.77811 -0.00208 -0.00036 -0.00483 -0.00518 -1.78330 D33 0.25263 -0.00078 -0.00029 -0.00365 -0.00394 0.24869 D34 0.44436 0.00075 0.00037 0.00612 0.00650 0.45086 D35 -2.99544 0.00068 -0.00208 0.01675 0.01467 -2.98077 D36 2.51617 0.00092 0.00052 0.00660 0.00713 2.52330 D37 -0.92363 0.00085 -0.00193 0.01723 0.01530 -0.90833 D38 -1.56295 0.00048 0.00051 0.00717 0.00768 -1.55528 D39 1.28043 0.00041 -0.00195 0.01780 0.01584 1.29628 D40 -0.64655 0.00013 0.00051 -0.00000 0.00051 -0.64604 D41 -2.75734 -0.00150 0.00015 -0.00024 -0.00009 -2.75743 D42 1.38295 -0.00122 0.00080 0.00196 0.00277 1.38572 D43 -2.79935 0.00161 0.00086 0.00194 0.00280 -2.79655 D44 1.37305 -0.00002 0.00049 0.00170 0.00220 1.37525 D45 -0.76984 0.00025 0.00115 0.00391 0.00506 -0.76479 D46 1.38409 0.00442 0.00045 0.00156 0.00201 1.38610 D47 -0.72669 0.00280 0.00008 0.00133 0.00141 -0.72528 D48 -2.86959 0.00307 0.00074 0.00353 0.00427 -2.86532 D49 -0.22265 -0.00082 -0.00190 0.00136 -0.00053 -0.22318 D50 2.89071 -0.00103 -0.00235 0.00985 0.00748 2.89820 D51 -3.12928 0.00044 0.00004 -0.00773 -0.00766 -3.13694 D52 -0.01591 0.00022 -0.00042 0.00075 0.00035 -0.01556 D53 -2.88481 -0.00134 0.00192 -0.00995 -0.00805 -2.89286 D54 0.28645 -0.00089 0.00238 -0.01126 -0.00889 0.27756 D55 -0.01032 -0.00032 -0.00029 -0.00073 -0.00103 -0.01135 D56 -3.12224 0.00013 0.00016 -0.00203 -0.00187 -3.12412 D57 0.03528 -0.00002 0.00095 -0.00045 0.00048 0.03576 D58 -3.03544 0.00009 -0.00001 -0.01376 -0.01367 -3.04911 D59 -3.13502 -0.00024 0.00049 0.00819 0.00865 -3.12637 D60 0.07745 -0.00013 -0.00046 -0.00511 -0.00550 0.07195 D61 2.96468 -0.00006 -0.00133 -0.00348 -0.00482 2.95986 D62 -0.04079 -0.00020 -0.00111 -0.00003 -0.00113 -0.04192 D63 -0.27161 0.00008 -0.00010 0.01333 0.01328 -0.25833 D64 3.00611 -0.00005 0.00013 0.01679 0.01697 3.02308 D65 0.92964 0.00081 0.00111 0.00373 0.00485 0.93449 D66 -2.27994 0.00015 0.00087 0.00298 0.00385 -2.27609 D67 -2.11057 0.00076 -0.00023 -0.01452 -0.01474 -2.12530 D68 0.96304 0.00010 -0.00047 -0.01527 -0.01573 0.94730 D69 -2.01802 0.00009 0.00242 0.00871 0.01114 -2.00688 D70 -0.06588 0.00008 0.00291 0.00870 0.01162 -0.05426 D71 1.91966 0.00021 0.00303 0.01030 0.01334 1.93300 D72 1.13534 0.00028 0.00101 -0.01207 -0.01108 1.12426 D73 3.08748 0.00027 0.00150 -0.01208 -0.01060 3.07688 D74 -1.21016 0.00040 0.00162 -0.01049 -0.00888 -1.21904 D75 -0.03225 -0.00011 -0.00023 -0.00032 -0.00054 -0.03278 D76 -3.13859 -0.00011 -0.00035 0.00021 -0.00013 -3.13872 D77 2.96064 0.00003 -0.00048 -0.00407 -0.00455 2.95609 D78 -0.14570 0.00003 -0.00060 -0.00354 -0.00415 -0.14984 D79 0.03160 0.00035 0.00086 0.00049 0.00135 0.03295 D80 -3.13972 -0.00012 0.00040 0.00181 0.00221 -3.13751 D81 -2.99197 0.00032 0.00105 0.00360 0.00467 -2.98730 D82 0.11990 -0.00015 0.00059 0.00493 0.00553 0.12543 D83 -3.03849 -0.00010 -0.00040 -0.00721 -0.00760 -3.04609 D84 0.09223 -0.00002 0.00034 0.00087 0.00121 0.09343 D85 0.13475 -0.00010 -0.00051 -0.00673 -0.00724 0.12751 D86 -3.01772 -0.00003 0.00023 0.00134 0.00157 -3.01616 D87 -3.09673 -0.00004 -0.00022 -0.00123 -0.00146 -3.09819 D88 0.01075 -0.00000 0.00003 0.00121 0.00124 0.01199 D89 0.03342 0.00004 0.00055 0.00725 0.00780 0.04122 D90 3.14090 0.00008 0.00081 0.00969 0.01050 -3.13179 D91 -3.01168 0.00018 0.00030 0.00971 0.01000 -3.00168 D92 -0.55934 0.00034 0.00166 0.02672 0.02840 -0.53093 D93 0.16269 0.00014 0.00005 0.00735 0.00738 0.17007 D94 2.61503 0.00030 0.00142 0.02435 0.02579 2.64082 D95 -0.05634 -0.00008 -0.00013 -0.00042 -0.00055 -0.05689 D96 3.05019 -0.00003 0.00013 0.00213 0.00227 3.05246 D97 3.09725 -0.00037 -0.00073 -0.00106 -0.00180 3.09545 D98 -0.00867 0.00015 -0.00018 -0.00263 -0.00281 -0.01148 D99 0.77370 0.00105 -0.00055 0.00332 0.00276 0.77646 D100 2.88496 0.00126 -0.00067 0.00330 0.00263 2.88759 D101 -1.24264 0.00088 -0.00093 0.00013 -0.00080 -1.24344 D102 -1.20925 0.00000 -0.00104 0.00100 -0.00004 -1.20930 D103 0.90201 0.00021 -0.00116 0.00098 -0.00018 0.90183 D104 3.05759 -0.00017 -0.00142 -0.00218 -0.00360 3.05399 D105 2.97022 0.00003 0.00007 0.00437 0.00444 2.97466 D106 -1.20170 0.00024 -0.00004 0.00435 0.00431 -1.19740 D107 0.95389 -0.00015 -0.00030 0.00118 0.00088 0.95476 D108 -1.88187 -0.00102 0.00078 -0.01664 -0.01586 -1.89773 D109 0.24874 -0.00023 0.00079 -0.01401 -0.01323 0.23551 D110 2.34700 0.00034 0.00028 -0.01574 -0.01546 2.33154 D111 1.64447 -0.00015 0.00049 0.02245 0.02293 1.66740 D112 -0.66531 0.00031 -0.00049 0.02256 0.02206 -0.64325 D113 -2.58992 0.00022 0.00040 0.02264 0.02304 -2.56688 D114 0.36493 -0.00014 -0.00095 -0.01749 -0.01844 0.34650 D115 2.45431 -0.00017 -0.00197 -0.02059 -0.02256 2.43174 D116 -1.81394 -0.00010 -0.00202 -0.01666 -0.01868 -1.83263 D117 -3.05055 0.00018 -0.00088 -0.01804 -0.01893 -3.06948 D118 -0.96118 0.00015 -0.00191 -0.02114 -0.02305 -0.98423 D119 1.05376 0.00022 -0.00196 -0.01722 -0.01917 1.03459 D120 -2.54997 0.00015 -0.00034 -0.01528 -0.01563 -2.56560 D121 -0.49786 0.00005 -0.00036 -0.01487 -0.01524 -0.51310 D122 1.56770 -0.00001 -0.00065 -0.01467 -0.01532 1.55238 D123 -0.48926 -0.00009 -0.00147 -0.01836 -0.01982 -0.50908 D124 1.56285 -0.00019 -0.00149 -0.01795 -0.01943 1.54342 D125 -2.65477 -0.00026 -0.00177 -0.01775 -0.01951 -2.67429 D126 1.53008 0.00021 -0.00164 -0.01445 -0.01609 1.51399 D127 -2.70100 0.00011 -0.00166 -0.01404 -0.01570 -2.71669 D128 -0.63544 0.00005 -0.00194 -0.01384 -0.01578 -0.65122 D129 -2.95417 0.00007 0.00043 0.00213 0.00256 -2.95161 D130 -0.88096 0.00013 0.00049 0.00275 0.00324 -0.87772 D131 1.18199 0.00026 0.00012 0.00320 0.00333 1.18531 D132 0.45732 -0.00026 0.00035 0.00260 0.00295 0.46027 D133 2.53053 -0.00020 0.00041 0.00322 0.00363 2.53416 D134 -1.68971 -0.00006 0.00004 0.00367 0.00372 -1.68599 D135 -3.06473 -0.00038 0.00136 0.00607 0.00744 -3.05729 D136 -1.04017 -0.00056 0.00194 0.00615 0.00810 -1.03208 D137 0.99394 -0.00044 0.00174 0.00753 0.00928 1.00322 D138 0.14479 0.00007 0.00168 0.00646 0.00814 0.15293 D139 2.16935 -0.00011 0.00226 0.00654 0.00880 2.17815 D140 -2.07973 0.00001 0.00207 0.00791 0.00998 -2.06974 D141 -1.45760 0.00030 0.01731 -0.00338 0.01393 -1.44367 D142 0.53667 0.00043 0.01733 -0.00286 0.01447 0.55113 D143 2.91541 0.00023 0.01725 -0.00310 0.01415 2.92956 D144 1.29665 0.00007 -0.02236 0.07194 0.04959 1.34624 D145 -2.91594 0.00010 -0.02225 0.07250 0.05025 -2.86569 D146 -0.82224 0.00015 -0.02283 0.07306 0.05023 -0.77201 D147 0.87362 -0.00007 0.00282 -0.02003 -0.01721 0.85640 D148 2.96273 -0.00007 0.00266 -0.02031 -0.01765 2.94508 D149 -1.24532 -0.00005 0.00269 -0.01977 -0.01708 -1.26240 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.130773 0.001800 NO RMS Displacement 0.020801 0.001200 NO Predicted change in Energy=-1.034483D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:19:31 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.132869 14.403314 -1.379945 2 8 0 21.079963 14.189555 -2.505978 3 8 0 20.218281 13.704708 -0.028797 4 8 0 20.049587 16.034173 -0.994856 5 6 0 20.762460 17.046708 -1.714459 6 1 0 20.902175 16.733170 -2.753438 7 1 0 21.744267 17.195373 -1.249480 8 6 0 20.035904 18.387819 -1.653587 9 1 0 20.624951 19.094263 -2.255645 10 8 0 18.685450 18.308045 -2.240898 11 6 0 17.788994 19.104512 -1.505241 12 1 0 17.089729 19.605026 -2.177369 13 7 0 16.963175 18.199994 -0.613571 14 6 0 17.447370 16.998450 -0.209822 15 1 0 18.325599 16.537326 -0.645066 16 7 0 16.742565 16.479516 0.780109 17 6 0 15.705875 17.367628 1.015511 18 6 0 14.535718 17.248125 1.817272 19 8 0 14.140760 16.287736 2.487412 20 7 0 13.764372 18.432599 1.737339 21 1 0 12.958873 18.450588 2.353646 22 6 0 14.032184 19.508231 0.914723 23 7 0 13.198305 20.587112 1.017088 24 1 0 13.353151 21.294738 0.310817 25 1 0 12.231889 20.443943 1.276320 26 7 0 15.050168 19.549500 0.084342 27 6 0 15.853583 18.464715 0.161429 28 6 0 19.766258 19.014678 -0.272200 29 1 0 19.338568 18.253691 0.379989 30 6 0 18.648429 20.005662 -0.618262 31 1 0 18.119503 20.392974 0.256067 32 1 0 19.037752 20.847313 -1.202449 33 8 0 20.871121 19.563437 0.379663 34 78 0 17.484694 14.734006 1.591130 35 7 0 19.363405 15.546694 1.948196 36 7 0 15.536950 13.939126 1.365946 37 7 0 18.472860 12.919748 1.886576 38 1 0 17.918706 12.078089 1.731225 39 1 0 19.197733 12.999668 1.113379 40 1 0 18.947309 12.811516 2.784444 41 1 0 15.383839 13.045969 1.833337 42 1 0 14.901267 14.635957 1.791290 43 1 0 15.289995 13.822706 0.381962 44 1 0 19.515634 16.593056 1.996483 45 1 0 19.705363 15.227027 2.857103 46 1 0 19.996503 15.157873 1.229445 47 15 0 21.382068 18.655084 1.726449 48 8 0 22.486902 17.742266 1.299155 49 8 0 20.111779 18.124603 2.378825 50 8 0 21.908565 19.890871 2.651041 51 6 0 23.222504 20.395578 2.412821 52 1 0 23.236538 21.032318 1.519195 53 1 0 23.497553 20.997761 3.284110 54 1 0 23.938993 19.579100 2.283026 55 8 0 18.557331 14.158916 -1.847891 56 6 0 18.211587 14.542710 -3.181538 57 1 0 18.932199 14.141610 -3.900279 58 1 0 17.217445 14.133711 -3.387816 59 1 0 18.176328 15.635930 -3.279021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1041436 0.0906978 0.0687931 Leave Link 202 at Mon Dec 8 20:19:31 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.3974301710 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:19:31 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16199 LenP2D= 54162. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.61D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 569 570 571 571 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:19:32 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:19:32 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.011055 0.014491 -0.009636 Rot= 1.000000 0.000046 0.000187 0.000235 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30578732658 Leave Link 401 at Mon Dec 8 20:19:33 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51650868563 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51650868563 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.289 Goal= None Shift= 0.000 GapD= 1.289 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.09D-04 MaxDP=5.68D-03 OVMax= 6.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 E= -2465.51846213904 Delta-E= -0.001953453416 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51846213904 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.524D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.524D-01 0.105D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=8.22D-04 DE=-1.95D-03 OVMax= 1.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 1.07D+00 E= -2465.51846951339 Delta-E= -0.000007374346 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51846951339 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: -0.396D-01 0.612D+00 0.428D+00 Coeff-En: 0.000D+00 0.368D+00 0.632D+00 Coeff: -0.165D-01 0.469D+00 0.547D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=9.72D-04 DE=-7.37D-06 OVMax= 1.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-06 CP: 1.00D+00 1.09D+00 4.12D-01 E= -2465.51848238086 Delta-E= -0.000012867468 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51848238086 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 1.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.132D-01 0.165D+00 0.374D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.303D+00 0.697D+00 Coeff: -0.131D-01 0.165D+00 0.374D+00 0.475D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=4.22D-04 DE=-1.29D-05 OVMax= 5.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.09D+00 5.99D-01 5.65D-01 E= -2465.51848954782 Delta-E= -0.000007166957 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51848954782 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 9.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.292D-01 0.171D+00 0.277D+00 0.526D+00 Coeff: -0.326D-02 0.292D-01 0.171D+00 0.277D+00 0.526D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=5.48D-05 DE=-7.17D-06 OVMax= 1.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.03D-07 CP: 1.00D+00 1.09D+00 6.10D-01 6.21D-01 6.97D-01 E= -2465.51848975660 Delta-E= -0.000000208788 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51848975660 IErMin= 6 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03-0.589D-02 0.518D-01 0.101D+00 0.321D+00 0.532D+00 Coeff: -0.154D-03-0.589D-02 0.518D-01 0.101D+00 0.321D+00 0.532D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=2.43D-05 DE=-2.09D-07 OVMax= 6.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.18D-07 CP: 1.00D+00 1.09D+00 6.16D-01 6.31D-01 7.35D-01 CP: 6.34D-01 E= -2465.51848978975 Delta-E= -0.000000033150 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51848978975 IErMin= 7 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.694D-02 0.128D-01 0.310D-01 0.136D+00 0.312D+00 Coeff-Com: 0.515D+00 Coeff: 0.252D-03-0.694D-02 0.128D-01 0.310D-01 0.136D+00 0.312D+00 Coeff: 0.515D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.10D-05 DE=-3.32D-08 OVMax= 2.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.09D+00 6.17D-01 6.34D-01 7.48D-01 CP: 7.29D-01 7.56D-01 E= -2465.51848979341 Delta-E= -0.000000003657 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51848979341 IErMin= 8 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.364D-02 0.357D-03 0.450D-02 0.386D-01 0.117D+00 Coeff-Com: 0.326D+00 0.517D+00 Coeff: 0.186D-03-0.364D-02 0.357D-03 0.450D-02 0.386D-01 0.117D+00 Coeff: 0.326D+00 0.517D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=7.66D-06 DE=-3.66D-09 OVMax= 7.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 1.09D+00 6.17D-01 6.35D-01 7.59D-01 CP: 7.39D-01 8.37D-01 7.79D-01 E= -2465.51848979420 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51848979420 IErMin= 9 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 7.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-04-0.394D-03-0.251D-02-0.423D-02-0.926D-02-0.749D-02 Coeff-Com: 0.584D-01 0.267D+00 0.699D+00 Coeff: 0.445D-04-0.394D-03-0.251D-02-0.423D-02-0.926D-02-0.749D-02 Coeff: 0.584D-01 0.267D+00 0.699D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=4.67D-06 DE=-7.88D-10 OVMax= 5.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.09D+00 6.17D-01 6.36D-01 7.62D-01 CP: 7.50D-01 8.82D-01 9.20D-01 9.11D-01 E= -2465.51848979439 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 8.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51848979439 IErMin=10 ErrMin= 8.80D-08 ErrMax= 8.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 7.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-05 0.391D-03-0.158D-02-0.332D-02-0.122D-01-0.247D-01 Coeff-Com: -0.208D-01 0.723D-01 0.424D+00 0.566D+00 Coeff: -0.353D-05 0.391D-03-0.158D-02-0.332D-02-0.122D-01-0.247D-01 Coeff: -0.208D-01 0.723D-01 0.424D+00 0.566D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.96D-06 DE=-1.86D-10 OVMax= 1.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.98D-09 CP: 1.00D+00 1.09D+00 6.17D-01 6.36D-01 7.62D-01 CP: 7.55D-01 9.00D-01 9.49D-01 1.00D+00 7.30D-01 E= -2465.51848979415 Delta-E= 0.000000000239 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.51848979439 IErMin=11 ErrMin= 3.05D-08 ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-05 0.245D-03-0.550D-03-0.127D-02-0.529D-02-0.118D-01 Coeff-Com: -0.164D-01 0.893D-02 0.144D+00 0.285D+00 0.597D+00 Coeff: -0.639D-05 0.245D-03-0.550D-03-0.127D-02-0.529D-02-0.118D-01 Coeff: -0.164D-01 0.893D-02 0.144D+00 0.285D+00 0.597D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=5.19D-07 DE= 2.39D-10 OVMax= 5.27D-07 SCF Done: E(RB3LYP) = -2465.51848979 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0386 KE= 2.373864240869D+03 PE=-1.564283565098D+04 EE= 5.867055490148D+03 Leave Link 502 at Mon Dec 8 20:20:08 2025, MaxMem= 4026531840 cpu: 831.8 elap: 34.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:20:08 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= 19306 NPrTT= 120500 LenC2= 16199 LenP2D= 54162. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:20:08 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:20:09 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:20:19 2025, MaxMem= 4026531840 cpu: 251.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.25250415D+00-9.66207504D-02 8.05853107D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000226022 -0.000791944 0.000040935 2 8 0.000124802 -0.000108563 -0.000057377 3 8 0.000515611 0.000162680 -0.000680514 4 8 0.000211144 0.000589565 0.001248906 5 6 -0.000238352 0.000172982 -0.000829876 6 1 0.000128121 0.000077680 0.000214017 7 1 0.000005095 -0.000073385 0.000088882 8 6 0.000025277 0.000437896 0.000418180 9 1 -0.000250642 -0.000207175 -0.000286023 10 8 -0.000761154 0.000323779 0.000325161 11 6 0.001736979 0.001091969 0.000461722 12 1 -0.000092194 0.000006503 -0.000020066 13 7 -0.000458358 -0.001418757 -0.001252539 14 6 -0.000045238 0.000024128 -0.000770767 15 1 0.000215809 0.000246076 -0.000081882 16 7 -0.001123697 -0.000840753 0.001403379 17 6 0.000336752 0.000785285 -0.000603634 18 6 0.000254774 0.000047618 0.000050146 19 8 -0.000127993 0.000025921 0.000089343 20 7 -0.000167277 0.000261187 -0.000107253 21 1 -0.000064416 -0.000115127 -0.000018049 22 6 -0.000170816 -0.000522180 0.000223858 23 7 0.000157309 0.000128534 -0.000247720 24 1 -0.000102530 0.000068944 -0.000120069 25 1 -0.000061579 0.000025617 0.000276220 26 7 0.000349850 -0.000000513 0.000059748 27 6 0.000321382 0.000454652 0.000349362 28 6 -0.000133100 -0.000985606 -0.001433471 29 1 -0.000306980 -0.000273405 -0.000098870 30 6 -0.001033474 0.000776448 0.001081342 31 1 0.000250886 -0.000049669 -0.000065805 32 1 -0.000049626 0.000007406 -0.000233826 33 8 0.000424292 -0.000389784 -0.000722682 34 78 0.000558931 -0.000057583 -0.000578637 35 7 -0.000924210 0.000055854 0.001348160 36 7 0.000105917 0.000094661 -0.000080536 37 7 0.000720303 -0.000240460 0.000470225 38 1 -0.000136787 0.000050664 0.000040366 39 1 -0.000335467 0.000088125 0.000182325 40 1 -0.000166024 -0.000212357 -0.000165635 41 1 0.000034370 -0.000056279 0.000097728 42 1 -0.000171381 0.000130936 0.000093940 43 1 0.000095078 -0.000002763 0.000006198 44 1 -0.000334918 0.000527736 -0.000074195 45 1 -0.000117328 -0.000042793 -0.000128976 46 1 0.000387685 -0.000425127 -0.000887067 47 15 0.000693791 0.000362023 0.000254878 48 8 -0.000430917 -0.000121297 0.000142272 49 8 -0.000241649 -0.000068928 0.000344470 50 8 0.000338332 -0.000496745 0.000431587 51 6 0.000052941 0.000371788 0.000089529 52 1 0.000179710 0.000183741 -0.000188022 53 1 -0.000309443 -0.000027939 0.000020164 54 1 -0.000052251 -0.000033691 -0.000092584 55 8 0.000537524 -0.000084979 0.000037147 56 6 -0.000226440 -0.000072302 -0.000208457 57 1 0.000049813 0.000031233 0.000106526 58 1 -0.000010751 -0.000002786 0.000091155 59 1 0.000058537 0.000111258 -0.000053340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736979 RMS 0.000453810 Leave Link 716 at Mon Dec 8 20:20:19 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 0.004052507 RMS 0.000618643 Search for a local minimum. Step number 98 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61864D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 95 96 97 98 DE= -1.06D-04 DEPred=-1.03D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.3995D+00 4.8791D-01 Trust test= 1.02D+00 RLast= 1.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 ITU= 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00124 0.00190 0.00253 0.00319 Eigenvalues --- 0.00678 0.00792 0.00902 0.00969 0.01071 Eigenvalues --- 0.01475 0.01536 0.01617 0.01709 0.01745 Eigenvalues --- 0.01880 0.01968 0.02077 0.02143 0.02212 Eigenvalues --- 0.02321 0.02446 0.02641 0.02769 0.03027 Eigenvalues --- 0.03052 0.03334 0.03402 0.03529 0.03640 Eigenvalues --- 0.03857 0.03997 0.04165 0.04333 0.04394 Eigenvalues --- 0.05078 0.05140 0.05459 0.05621 0.05900 Eigenvalues --- 0.06015 0.06087 0.06360 0.06659 0.06965 Eigenvalues --- 0.07229 0.07331 0.07918 0.08610 0.09422 Eigenvalues --- 0.09909 0.09933 0.10276 0.10436 0.10897 Eigenvalues --- 0.11066 0.11835 0.12209 0.12317 0.12611 Eigenvalues --- 0.13296 0.13737 0.14448 0.14575 0.15079 Eigenvalues --- 0.15368 0.15469 0.15661 0.15733 0.15816 Eigenvalues --- 0.15865 0.15911 0.15968 0.15991 0.16008 Eigenvalues --- 0.16102 0.16156 0.16300 0.16353 0.16443 Eigenvalues --- 0.16505 0.16787 0.17028 0.17342 0.17755 Eigenvalues --- 0.17966 0.18791 0.19423 0.20104 0.21472 Eigenvalues --- 0.21728 0.21920 0.22256 0.22921 0.23610 Eigenvalues --- 0.24246 0.24314 0.24654 0.24835 0.24958 Eigenvalues --- 0.25197 0.26025 0.26279 0.26696 0.27111 Eigenvalues --- 0.28460 0.28981 0.29637 0.29857 0.31234 Eigenvalues --- 0.32118 0.32657 0.33463 0.33618 0.34125 Eigenvalues --- 0.34175 0.34284 0.34305 0.34334 0.34403 Eigenvalues --- 0.34454 0.34496 0.34564 0.34655 0.34755 Eigenvalues --- 0.35203 0.35274 0.35398 0.35807 0.36139 Eigenvalues --- 0.36890 0.37622 0.38441 0.39897 0.41604 Eigenvalues --- 0.42210 0.42672 0.42906 0.43192 0.43308 Eigenvalues --- 0.43472 0.43512 0.43811 0.43891 0.43980 Eigenvalues --- 0.44303 0.44667 0.45121 0.46401 0.47770 Eigenvalues --- 0.49281 0.49573 0.50389 0.52776 0.54359 Eigenvalues --- 0.55369 0.57557 0.58372 0.61036 0.62968 Eigenvalues --- 0.65323 0.66934 0.68370 0.70612 0.81354 Eigenvalues --- 0.89509 1.05955 1.88647 2.46100 4.44958 Eigenvalues --- 30.02668 RFO step: Lambda=-9.90871191D-05 EMin= 9.36100670D-04 Quartic linear search produced a step of 0.05570. Iteration 1 RMS(Cart)= 0.01771163 RMS(Int)= 0.00023973 Iteration 2 RMS(Cart)= 0.00043296 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000312 ITry= 1 IFail=0 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80968 0.00014 0.00000 -0.00001 -0.00001 2.80967 R2 2.87893 -0.00065 0.00002 0.00010 0.00013 2.87906 R3 3.17054 0.00094 0.00002 0.00152 0.00153 3.17207 R4 3.14003 -0.00038 -0.00013 -0.00201 -0.00215 3.13789 R5 2.70650 -0.00013 -0.00002 0.00018 0.00016 2.70666 R6 2.06777 -0.00021 0.00001 -0.00034 -0.00033 2.06743 R7 2.07203 0.00003 -0.00001 0.00004 0.00004 2.07207 R8 2.88465 0.00043 -0.00001 0.00028 0.00027 2.88491 R9 2.07742 -0.00011 -0.00002 -0.00024 -0.00026 2.07716 R10 2.78696 0.00035 0.00014 0.00073 0.00087 2.78783 R11 2.91158 -0.00048 0.00002 -0.00163 -0.00161 2.90997 R12 2.65853 -0.00023 0.00010 -0.00033 -0.00023 2.65830 R13 2.06252 0.00007 -0.00001 0.00012 0.00011 2.06263 R14 2.86292 0.00083 -0.00015 -0.00090 -0.00105 2.86188 R15 2.88914 -0.00039 0.00005 -0.00010 -0.00005 2.88909 R16 2.56416 0.00054 0.00001 0.00012 0.00013 2.56429 R17 2.60611 -0.00018 0.00001 0.00014 0.00015 2.60626 R18 2.04698 0.00010 0.00003 0.00022 0.00024 2.04723 R19 2.49702 0.00231 -0.00002 0.00097 0.00096 2.49797 R20 2.61772 -0.00024 0.00000 -0.00001 -0.00001 2.61771 R21 3.89821 0.00009 -0.00005 0.00077 0.00071 3.89892 R22 2.69004 0.00019 -0.00002 -0.00003 -0.00005 2.68998 R23 2.64215 -0.00082 0.00002 -0.00045 -0.00043 2.64172 R24 2.33550 0.00007 0.00000 0.00012 0.00012 2.33561 R25 2.67538 -0.00002 0.00004 0.00012 0.00016 2.67554 R26 1.91692 0.00004 -0.00000 0.00003 0.00003 1.91694 R27 2.60851 -0.00035 0.00000 -0.00000 0.00000 2.60851 R28 2.58404 0.00017 -0.00011 -0.00063 -0.00074 2.58329 R29 2.48377 0.00011 0.00004 0.00040 0.00044 2.48421 R30 1.91183 0.00012 -0.00004 -0.00007 -0.00011 1.91172 R31 1.91008 0.00013 -0.00005 -0.00011 -0.00016 1.90992 R32 2.55510 -0.00008 -0.00004 -0.00029 -0.00032 2.55478 R33 2.05917 0.00025 -0.00006 -0.00010 -0.00015 2.05901 R34 2.89773 0.00066 -0.00007 0.00093 0.00087 2.89859 R35 2.63668 0.00056 0.00009 0.00042 0.00051 2.63719 R36 2.06510 -0.00019 0.00001 -0.00007 -0.00005 2.06505 R37 2.07114 0.00011 -0.00001 0.00005 0.00005 2.07119 R38 3.21809 0.00077 -0.00019 -0.00026 -0.00045 3.21764 R39 3.92659 -0.00081 0.00007 -0.00146 -0.00139 3.92520 R40 3.99812 -0.00013 0.00002 0.00072 0.00074 3.99886 R41 3.94373 0.00039 -0.00015 0.00064 0.00049 3.94422 R42 2.00024 0.00047 -0.00007 0.00007 0.00000 2.00024 R43 1.93199 -0.00014 0.00002 -0.00011 -0.00010 1.93190 R44 1.95347 0.00101 -0.00016 0.00199 0.00183 1.95530 R45 1.92681 0.00009 0.00001 0.00009 0.00010 1.92690 R46 1.95528 0.00023 -0.00001 0.00023 0.00023 1.95551 R47 1.92971 -0.00003 0.00000 -0.00006 -0.00006 1.92965 R48 1.92679 0.00003 0.00001 0.00003 0.00004 1.92683 R49 2.00851 -0.00035 0.00010 0.00008 0.00019 2.00869 R50 1.92991 -0.00020 0.00001 -0.00013 -0.00012 1.92979 R51 2.82606 -0.00028 -0.00002 -0.00046 -0.00048 2.82558 R52 2.87874 0.00037 0.00006 0.00028 0.00033 2.87908 R53 3.08161 0.00021 0.00026 0.00134 0.00160 3.08321 R54 2.69769 0.00008 0.00003 -0.00025 -0.00022 2.69747 R55 2.07371 0.00026 -0.00003 0.00035 0.00031 2.07403 R56 2.06787 -0.00008 0.00005 -0.00035 -0.00031 2.06756 R57 2.06736 0.00000 0.00002 0.00036 0.00038 2.06774 R58 2.70267 0.00011 -0.00001 0.00007 0.00006 2.70273 R59 2.06729 -0.00005 -0.00000 0.00005 0.00004 2.06733 R60 2.06849 -0.00001 -0.00001 -0.00030 -0.00031 2.06818 R61 2.07515 0.00011 0.00000 0.00012 0.00012 2.07527 A1 2.17735 -0.00046 0.00001 -0.00091 -0.00089 2.17646 A2 1.92325 -0.00013 -0.00005 -0.00039 -0.00044 1.92281 A3 1.94933 -0.00003 0.00003 0.00036 0.00038 1.94972 A4 1.81828 0.00013 0.00011 0.00084 0.00095 1.81923 A5 1.80851 0.00037 -0.00015 -0.00056 -0.00071 1.80779 A6 1.73204 0.00030 0.00007 0.00115 0.00122 1.73325 A7 2.14978 -0.00339 -0.00005 -0.00116 -0.00121 2.14857 A8 1.91565 -0.00105 -0.00000 0.00054 0.00054 1.91619 A9 1.90548 -0.00152 0.00038 0.00039 0.00077 1.90626 A10 1.94354 0.00405 -0.00014 0.00011 -0.00003 1.94351 A11 1.90411 0.00031 -0.00009 -0.00048 -0.00058 1.90353 A12 1.92877 -0.00085 -0.00012 -0.00116 -0.00128 1.92749 A13 1.86519 -0.00101 -0.00002 0.00060 0.00058 1.86577 A14 1.86262 -0.00116 0.00001 0.00044 0.00045 1.86308 A15 1.95243 0.00146 -0.00027 -0.00140 -0.00167 1.95076 A16 2.06746 0.00023 0.00025 0.00095 0.00120 2.06867 A17 1.88317 -0.00039 -0.00001 -0.00066 -0.00068 1.88249 A18 1.90006 0.00050 0.00004 0.00062 0.00066 1.90071 A19 1.79138 -0.00065 -0.00004 -0.00009 -0.00013 1.79125 A20 1.92264 0.00068 0.00002 0.00022 0.00024 1.92288 A21 1.92394 -0.00026 -0.00001 0.00007 0.00006 1.92400 A22 1.89347 0.00151 0.00010 -0.00064 -0.00054 1.89293 A23 1.85341 -0.00034 -0.00013 0.00060 0.00047 1.85388 A24 1.86190 -0.00123 -0.00001 0.00085 0.00085 1.86274 A25 2.03434 0.00031 -0.00001 0.00024 0.00023 2.03457 A26 1.89323 0.00017 0.00008 -0.00125 -0.00117 1.89206 A27 2.10517 0.00368 -0.00010 0.00085 0.00074 2.10591 A28 2.28461 -0.00367 0.00021 -0.00196 -0.00175 2.28286 A29 1.86489 -0.00007 -0.00002 0.00003 0.00002 1.86490 A30 2.14923 0.00005 0.00003 -0.00095 -0.00093 2.14830 A31 1.96097 -0.00063 0.00004 -0.00007 -0.00003 1.96094 A32 2.17280 0.00057 -0.00006 0.00098 0.00092 2.17372 A33 1.84908 -0.00028 -0.00004 -0.00054 -0.00058 1.84850 A34 2.02079 0.00123 -0.00031 -0.00168 -0.00200 2.01879 A35 2.41122 -0.00096 0.00041 0.00257 0.00297 2.41419 A36 2.28774 -0.00034 -0.00006 -0.00060 -0.00067 2.28707 A37 1.89673 0.00032 0.00003 0.00052 0.00056 1.89729 A38 2.09067 0.00004 0.00000 0.00041 0.00041 2.09108 A39 2.25665 0.00009 0.00001 0.00006 0.00007 2.25672 A40 1.92392 0.00015 -0.00001 0.00011 0.00010 1.92402 A41 2.10208 -0.00024 0.00000 -0.00022 -0.00022 2.10186 A42 1.99673 0.00003 -0.00005 -0.00037 -0.00042 1.99631 A43 2.18938 -0.00022 -0.00001 -0.00031 -0.00032 2.18906 A44 2.09707 0.00019 0.00006 0.00068 0.00074 2.09781 A45 2.03968 0.00014 0.00007 0.00045 0.00052 2.04020 A46 2.15464 -0.00006 -0.00000 0.00007 0.00007 2.15471 A47 2.08844 -0.00008 -0.00007 -0.00054 -0.00060 2.08784 A48 1.98915 0.00011 0.00021 0.00203 0.00222 1.99138 A49 2.08347 0.00002 0.00022 0.00195 0.00214 2.08561 A50 2.00915 -0.00003 0.00023 0.00181 0.00202 2.01117 A51 1.98122 0.00021 -0.00000 0.00016 0.00016 1.98138 A52 1.85216 0.00066 -0.00002 -0.00009 -0.00011 1.85204 A53 2.21435 -0.00056 0.00003 0.00030 0.00033 2.21468 A54 2.21628 -0.00010 -0.00000 -0.00023 -0.00023 2.21604 A55 1.89777 0.00022 0.00018 -0.00028 -0.00010 1.89766 A56 1.76010 0.00017 -0.00010 0.00113 0.00103 1.76113 A57 2.02673 -0.00042 0.00012 -0.00104 -0.00091 2.02582 A58 1.87578 0.00038 0.00001 0.00013 0.00014 1.87593 A59 1.88162 0.00016 -0.00022 -0.00002 -0.00024 1.88138 A60 2.01365 -0.00043 0.00002 0.00016 0.00018 2.01383 A61 1.73128 0.00004 0.00013 -0.00004 0.00009 1.73137 A62 1.98340 -0.00003 -0.00007 0.00013 0.00006 1.98346 A63 1.92100 -0.00003 0.00011 0.00005 0.00016 1.92116 A64 1.98375 0.00064 -0.00001 -0.00043 -0.00045 1.98331 A65 1.93652 -0.00070 0.00002 0.00061 0.00063 1.93715 A66 1.90309 0.00005 -0.00015 -0.00026 -0.00040 1.90269 A67 1.97935 0.00134 0.00004 0.00018 0.00022 1.97957 A68 1.63273 -0.00064 -0.00012 -0.00170 -0.00183 1.63090 A69 1.51563 0.00016 0.00007 0.00039 0.00045 1.51608 A70 1.45813 0.00074 0.00007 0.00043 0.00049 1.45862 A71 1.69548 -0.00019 0.00000 0.00159 0.00159 1.69708 A72 2.12294 -0.00047 -0.00026 -0.00118 -0.00144 2.12150 A73 1.91017 0.00003 -0.00006 -0.00114 -0.00120 1.90898 A74 1.86204 -0.00024 0.00026 0.00088 0.00114 1.86318 A75 1.79305 0.00030 0.00002 -0.00006 -0.00004 1.79301 A76 1.89175 0.00036 -0.00002 0.00112 0.00109 1.89284 A77 1.87097 0.00009 0.00009 0.00052 0.00061 1.87158 A78 2.00265 -0.00010 -0.00002 -0.00047 -0.00049 2.00217 A79 1.84296 0.00012 0.00010 -0.00051 -0.00041 1.84255 A80 1.94769 -0.00011 -0.00001 0.00145 0.00144 1.94913 A81 1.88519 0.00002 -0.00001 0.00037 0.00036 1.88555 A82 1.88129 0.00003 -0.00002 -0.00007 -0.00009 1.88120 A83 1.90109 0.00006 -0.00004 -0.00085 -0.00089 1.90020 A84 2.02495 -0.00027 -0.00005 -0.00177 -0.00182 2.02312 A85 1.72599 -0.00022 0.00014 0.00193 0.00207 1.72807 A86 2.02258 0.00038 -0.00009 0.00048 0.00039 2.02297 A87 1.89853 0.00012 -0.00002 -0.00125 -0.00127 1.89726 A88 1.87440 -0.00006 0.00003 0.00009 0.00011 1.87451 A89 1.90784 0.00005 0.00001 0.00063 0.00065 1.90849 A90 1.89787 -0.00007 0.00005 -0.00068 -0.00063 1.89724 A91 1.84859 0.00020 0.00002 0.00128 0.00129 1.84989 A92 1.71232 0.00036 -0.00005 0.00150 0.00145 1.71377 A93 2.12451 -0.00021 0.00000 0.00028 0.00029 2.12480 A94 1.96713 0.00031 0.00001 0.00111 0.00112 1.96825 A95 1.86535 -0.00045 -0.00004 -0.00313 -0.00316 1.86218 A96 2.06063 0.00115 -0.00009 -0.00222 -0.00231 2.05831 A97 1.93136 0.00034 -0.00023 0.00236 0.00213 1.93349 A98 1.86820 -0.00048 0.00030 -0.00277 -0.00247 1.86573 A99 1.93771 -0.00003 -0.00005 -0.00030 -0.00035 1.93736 A100 1.90273 0.00001 -0.00001 0.00037 0.00036 1.90309 A101 1.90505 -0.00007 0.00012 -0.00022 -0.00010 1.90495 A102 1.91830 0.00022 -0.00013 0.00056 0.00043 1.91873 A103 2.04020 0.00023 0.00004 -0.00001 0.00004 2.04024 A104 1.93373 -0.00014 -0.00003 -0.00038 -0.00040 1.93333 A105 1.87027 -0.00008 0.00003 -0.00147 -0.00145 1.86883 A106 1.93659 0.00007 -0.00005 0.00161 0.00156 1.93816 A107 1.91500 0.00012 -0.00002 0.00115 0.00113 1.91613 A108 1.90481 -0.00002 0.00003 -0.00106 -0.00102 1.90379 A109 1.90296 0.00006 0.00003 0.00018 0.00021 1.90317 A110 3.21111 -0.00003 0.00007 0.00198 0.00204 3.21316 A111 3.15361 0.00055 0.00007 0.00202 0.00209 3.15570 A112 2.87130 0.00027 -0.00002 0.00210 0.00208 2.87338 A113 3.07296 -0.00024 -0.00004 -0.00286 -0.00290 3.07006 D1 0.04368 -0.00018 -0.00050 -0.00259 -0.00309 0.04059 D2 2.41741 -0.00077 -0.00044 -0.00339 -0.00383 2.41358 D3 -2.00372 -0.00025 -0.00055 -0.00342 -0.00397 -2.00769 D4 -0.60667 -0.00009 -0.00096 -0.01115 -0.01211 -0.61878 D5 -2.99226 0.00022 -0.00087 -0.00975 -0.01063 -3.00289 D6 1.42092 -0.00009 -0.00098 -0.01085 -0.01183 1.40909 D7 0.50927 -0.00061 0.00155 0.00864 0.01018 0.51945 D8 -1.57705 0.00056 0.00143 0.00866 0.01009 -1.56696 D9 2.65075 0.00033 0.00130 0.00761 0.00891 2.65966 D10 -3.10658 -0.00045 -0.00002 -0.00162 -0.00165 -3.10823 D11 -1.05068 -0.00082 -0.00018 -0.00293 -0.00311 -1.05378 D12 1.02723 -0.00030 -0.00026 -0.00351 -0.00377 1.02346 D13 -0.97267 0.00042 -0.00021 -0.00167 -0.00187 -0.97454 D14 1.08324 0.00004 -0.00036 -0.00297 -0.00333 1.07991 D15 -3.12203 0.00056 -0.00045 -0.00355 -0.00400 -3.12603 D16 1.09703 -0.00027 -0.00040 -0.00253 -0.00293 1.09410 D17 -3.13025 -0.00064 -0.00055 -0.00383 -0.00439 -3.13464 D18 -1.05234 -0.00012 -0.00064 -0.00442 -0.00505 -1.05739 D19 2.49089 0.00122 0.00039 0.00060 0.00098 2.49188 D20 -1.74871 0.00040 0.00024 -0.00007 0.00018 -1.74854 D21 0.25623 0.00051 0.00026 0.00033 0.00059 0.25681 D22 -0.83970 -0.00115 0.00005 0.00278 0.00284 -0.83686 D23 -2.80877 -0.00172 0.00002 0.00223 0.00225 -2.80652 D24 1.28500 -0.00107 -0.00001 0.00180 0.00180 1.28680 D25 -2.97029 -0.00017 -0.00018 0.00095 0.00076 -2.96953 D26 1.34383 -0.00074 -0.00022 0.00039 0.00018 1.34400 D27 -0.84559 -0.00009 -0.00024 -0.00003 -0.00028 -0.84586 D28 1.32026 0.00038 -0.00017 0.00149 0.00132 1.32158 D29 -0.64881 -0.00020 -0.00020 0.00094 0.00074 -0.64807 D30 -2.83822 0.00046 -0.00023 0.00051 0.00029 -2.83794 D31 2.46705 -0.00044 -0.00033 -0.00058 -0.00091 2.46614 D32 -1.78330 -0.00118 -0.00029 0.00011 -0.00018 -1.78348 D33 0.24869 -0.00042 -0.00022 -0.00134 -0.00156 0.24713 D34 0.45086 0.00064 0.00036 0.00228 0.00264 0.45351 D35 -2.98077 0.00044 0.00082 -0.00305 -0.00223 -2.98300 D36 2.52330 0.00045 0.00040 0.00249 0.00289 2.52619 D37 -0.90833 0.00025 0.00085 -0.00283 -0.00198 -0.91031 D38 -1.55528 0.00016 0.00043 0.00256 0.00298 -1.55229 D39 1.29628 -0.00004 0.00088 -0.00277 -0.00189 1.29439 D40 -0.64604 0.00037 0.00003 0.00231 0.00234 -0.64370 D41 -2.75743 -0.00039 -0.00001 0.00279 0.00279 -2.75464 D42 1.38572 -0.00041 0.00015 0.00300 0.00315 1.38887 D43 -2.79655 0.00077 0.00016 0.00158 0.00174 -2.79482 D44 1.37525 0.00001 0.00012 0.00206 0.00218 1.37743 D45 -0.76479 -0.00001 0.00028 0.00226 0.00255 -0.76224 D46 1.38610 0.00203 0.00011 0.00127 0.00138 1.38748 D47 -0.72528 0.00127 0.00008 0.00175 0.00183 -0.72346 D48 -2.86532 0.00125 0.00024 0.00195 0.00219 -2.86313 D49 -0.22318 -0.00052 -0.00003 -0.00266 -0.00269 -0.22587 D50 2.89820 -0.00086 0.00042 -0.00501 -0.00459 2.89360 D51 -3.13694 0.00036 -0.00043 0.00188 0.00146 -3.13548 D52 -0.01556 0.00002 0.00002 -0.00047 -0.00045 -0.01601 D53 -2.89286 -0.00050 -0.00045 0.00311 0.00266 -2.89020 D54 0.27756 -0.00032 -0.00050 0.00387 0.00337 0.28093 D55 -0.01135 -0.00009 -0.00006 -0.00150 -0.00156 -0.01291 D56 -3.12412 0.00009 -0.00010 -0.00075 -0.00086 -3.12497 D57 0.03576 0.00006 0.00003 0.00225 0.00227 0.03803 D58 -3.04911 0.00018 -0.00076 -0.00259 -0.00333 -3.05244 D59 -3.12637 -0.00030 0.00048 -0.00017 0.00031 -3.12606 D60 0.07195 -0.00018 -0.00031 -0.00500 -0.00530 0.06665 D61 2.95986 0.00002 -0.00027 -0.00026 -0.00053 2.95932 D62 -0.04192 -0.00013 -0.00006 -0.00316 -0.00322 -0.04513 D63 -0.25833 -0.00001 0.00074 0.00599 0.00674 -0.25159 D64 3.02308 -0.00016 0.00095 0.00310 0.00406 3.02714 D65 0.93449 0.00037 0.00027 0.00432 0.00459 0.93908 D66 -2.27609 -0.00002 0.00021 0.00103 0.00125 -2.27484 D67 -2.12530 0.00045 -0.00082 -0.00241 -0.00324 -2.12854 D68 0.94730 0.00007 -0.00088 -0.00570 -0.00658 0.94072 D69 -2.00688 -0.00008 0.00062 0.00981 0.01043 -1.99644 D70 -0.05426 -0.00006 0.00065 0.00939 0.01004 -0.04422 D71 1.93300 0.00002 0.00074 0.01204 0.01279 1.94579 D72 1.12426 0.00020 -0.00062 0.00441 0.00380 1.12806 D73 3.07688 0.00023 -0.00059 0.00400 0.00341 3.08028 D74 -1.21904 0.00030 -0.00049 0.00665 0.00615 -1.21289 D75 -0.03278 -0.00011 -0.00003 -0.00316 -0.00319 -0.03597 D76 -3.13872 -0.00008 -0.00001 -0.00151 -0.00152 -3.14024 D77 2.95609 0.00006 -0.00025 -0.00000 -0.00026 2.95583 D78 -0.14984 0.00009 -0.00023 0.00164 0.00141 -0.14843 D79 0.03295 0.00016 0.00008 0.00290 0.00298 0.03593 D80 -3.13751 -0.00003 0.00012 0.00216 0.00228 -3.13523 D81 -2.98730 0.00007 0.00026 0.00049 0.00075 -2.98655 D82 0.12543 -0.00012 0.00031 -0.00025 0.00005 0.12548 D83 -3.04609 -0.00007 -0.00042 -0.00484 -0.00526 -3.05135 D84 0.09343 -0.00006 0.00007 -0.00198 -0.00191 0.09152 D85 0.12751 -0.00005 -0.00040 -0.00337 -0.00377 0.12374 D86 -3.01616 -0.00004 0.00009 -0.00051 -0.00042 -3.01658 D87 -3.09819 0.00004 -0.00008 0.00122 0.00113 -3.09706 D88 0.01199 -0.00002 0.00007 0.00070 0.00077 0.01276 D89 0.04122 0.00005 0.00043 0.00423 0.00467 0.04588 D90 -3.13179 -0.00001 0.00059 0.00372 0.00430 -3.12748 D91 -3.00168 0.00006 0.00056 0.00486 0.00541 -2.99627 D92 -0.53093 0.00019 0.00158 0.01392 0.01551 -0.51543 D93 0.17007 0.00011 0.00041 0.00534 0.00575 0.17582 D94 2.64082 0.00024 0.00144 0.01440 0.01584 2.65666 D95 -0.05689 0.00002 -0.00003 0.00090 0.00087 -0.05602 D96 3.05246 -0.00003 0.00013 0.00040 0.00052 3.05298 D97 3.09545 -0.00017 -0.00010 -0.00202 -0.00212 3.09333 D98 -0.01148 0.00004 -0.00016 -0.00112 -0.00127 -0.01275 D99 0.77646 0.00030 0.00015 -0.00167 -0.00152 0.77494 D100 2.88759 0.00057 0.00015 -0.00174 -0.00160 2.88599 D101 -1.24344 0.00056 -0.00004 -0.00193 -0.00198 -1.24541 D102 -1.20930 -0.00015 -0.00000 -0.00190 -0.00190 -1.21120 D103 0.90183 0.00013 -0.00001 -0.00197 -0.00198 0.89985 D104 3.05399 0.00012 -0.00020 -0.00215 -0.00235 3.05164 D105 2.97466 -0.00035 0.00025 -0.00206 -0.00181 2.97285 D106 -1.19740 -0.00007 0.00024 -0.00213 -0.00189 -1.19929 D107 0.95476 -0.00008 0.00005 -0.00232 -0.00227 0.95250 D108 -1.89773 -0.00059 -0.00088 -0.00911 -0.01000 -1.90773 D109 0.23551 -0.00047 -0.00074 -0.01021 -0.01095 0.22456 D110 2.33154 -0.00015 -0.00086 -0.00996 -0.01082 2.32072 D111 1.66740 -0.00033 0.00128 0.00460 0.00588 1.67328 D112 -0.64325 -0.00016 0.00123 0.00380 0.00503 -0.63822 D113 -2.56688 0.00015 0.00128 0.00628 0.00757 -2.55931 D114 0.34650 -0.00017 -0.00103 -0.00550 -0.00653 0.33997 D115 2.43174 -0.00008 -0.00126 -0.00750 -0.00875 2.42299 D116 -1.83263 -0.00009 -0.00104 -0.00699 -0.00803 -1.84065 D117 -3.06948 0.00010 -0.00105 -0.00366 -0.00472 -3.07420 D118 -0.98423 0.00019 -0.00128 -0.00566 -0.00695 -0.99118 D119 1.03459 0.00018 -0.00107 -0.00515 -0.00622 1.02837 D120 -2.56560 0.00004 -0.00087 -0.00174 -0.00261 -2.56821 D121 -0.51310 -0.00000 -0.00085 -0.00276 -0.00361 -0.51671 D122 1.55238 -0.00005 -0.00085 -0.00371 -0.00457 1.54781 D123 -0.50908 -0.00001 -0.00110 -0.00496 -0.00607 -0.51515 D124 1.54342 -0.00005 -0.00108 -0.00599 -0.00707 1.53635 D125 -2.67429 -0.00010 -0.00109 -0.00694 -0.00802 -2.68231 D126 1.51399 0.00015 -0.00090 -0.00402 -0.00491 1.50908 D127 -2.71669 0.00011 -0.00087 -0.00504 -0.00592 -2.72261 D128 -0.65122 0.00006 -0.00088 -0.00599 -0.00687 -0.65809 D129 -2.95161 0.00008 0.00014 0.00213 0.00227 -2.94934 D130 -0.87772 0.00012 0.00018 0.00198 0.00216 -0.87556 D131 1.18531 0.00021 0.00019 0.00142 0.00161 1.18692 D132 0.46027 -0.00019 0.00016 0.00003 0.00019 0.46046 D133 2.53416 -0.00015 0.00020 -0.00012 0.00008 2.53424 D134 -1.68599 -0.00007 0.00021 -0.00068 -0.00047 -1.68646 D135 -3.05729 -0.00018 0.00041 0.00737 0.00778 -3.04952 D136 -1.03208 -0.00029 0.00045 0.00635 0.00680 -1.02528 D137 1.00322 -0.00020 0.00052 0.00850 0.00902 1.01224 D138 0.15293 0.00006 0.00045 0.01023 0.01068 0.16361 D139 2.17815 -0.00004 0.00049 0.00921 0.00970 2.18785 D140 -2.06974 0.00004 0.00056 0.01136 0.01192 -2.05782 D141 -1.44367 0.00025 0.00078 0.05599 0.05676 -1.38691 D142 0.55113 0.00046 0.00081 0.05638 0.05718 0.60832 D143 2.92956 0.00002 0.00079 0.05486 0.05565 2.98521 D144 1.34624 0.00007 0.00276 -0.05072 -0.04796 1.29828 D145 -2.86569 -0.00000 0.00280 -0.05063 -0.04783 -2.91352 D146 -0.77201 -0.00005 0.00280 -0.05184 -0.04905 -0.82106 D147 0.85640 -0.00000 -0.00096 0.02518 0.02422 0.88063 D148 2.94508 0.00001 -0.00098 0.02546 0.02448 2.96955 D149 -1.26240 0.00007 -0.00095 0.02568 0.02473 -1.23767 Item Value Threshold Converged? Maximum Force 0.004053 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.131655 0.001800 NO RMS Displacement 0.017831 0.001200 NO Predicted change in Energy=-5.099013D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:20:19 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.136259 14.395974 -1.382091 2 8 0 21.084904 14.184492 -2.507240 3 8 0 20.223055 13.696678 -0.031313 4 8 0 20.049232 16.027556 -0.997355 5 6 0 20.764249 17.039815 -1.715389 6 1 0 20.899255 16.730383 -2.756035 7 1 0 21.748468 17.182848 -1.253709 8 6 0 20.042959 18.383621 -1.648121 9 1 0 20.633722 19.090531 -2.247695 10 8 0 18.692246 18.309682 -2.236752 11 6 0 17.797431 19.106116 -1.499295 12 1 0 17.100631 19.611532 -2.170409 13 7 0 16.968913 18.200595 -0.612098 14 6 0 17.450218 16.997451 -0.209423 15 1 0 18.327778 16.535519 -0.645479 16 7 0 16.744911 16.479967 0.781584 17 6 0 15.709630 17.369960 1.016047 18 6 0 14.539362 17.252123 1.817844 19 8 0 14.141692 16.291422 2.486044 20 7 0 13.770211 18.438203 1.739057 21 1 0 12.962222 18.454810 2.352157 22 6 0 14.041492 19.514707 0.918721 23 7 0 13.211078 20.595665 1.022085 24 1 0 13.363755 21.302914 0.315048 25 1 0 12.247143 20.458552 1.293219 26 7 0 15.060535 19.555093 0.089224 27 6 0 15.860661 18.467935 0.164063 28 6 0 19.774065 19.005499 -0.265290 29 1 0 19.345204 18.242741 0.383917 30 6 0 18.657918 20.000682 -0.606736 31 1 0 18.129314 20.383753 0.269620 32 1 0 19.048615 20.845385 -1.185622 33 8 0 20.880758 19.548953 0.388487 34 78 0 17.483026 14.728531 1.584415 35 7 0 19.361656 15.538262 1.944341 36 7 0 15.531818 13.940445 1.361671 37 7 0 18.468659 12.911856 1.875264 38 1 0 17.913930 12.072436 1.710035 39 1 0 19.199355 12.994130 1.107680 40 1 0 18.935723 12.796861 2.776085 41 1 0 15.377013 13.047078 1.828216 42 1 0 14.899567 14.639067 1.789477 43 1 0 15.281087 13.826386 0.378400 44 1 0 19.514092 16.584666 1.991060 45 1 0 19.699039 15.220518 2.855573 46 1 0 19.997520 15.146330 1.228330 47 15 0 21.380147 18.642996 1.740910 48 8 0 22.485182 17.726639 1.322693 49 8 0 20.104957 18.117660 2.388281 50 8 0 21.902032 19.879229 2.669012 51 6 0 23.191216 20.425720 2.391640 52 1 0 23.166869 21.038190 1.481226 53 1 0 23.457115 21.060745 3.241997 54 1 0 23.935582 19.632858 2.270961 55 8 0 18.562790 14.146086 -1.850072 56 6 0 18.212451 14.541625 -3.179113 57 1 0 18.921074 14.132424 -3.905205 58 1 0 17.210344 14.148994 -3.377640 59 1 0 18.193767 15.635629 -3.273046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1040099 0.0909177 0.0687903 Leave Link 202 at Mon Dec 8 20:20:19 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.6297500470 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:20:19 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16204 LenP2D= 54176. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.60D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 571 571 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:20:20 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:20:20 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.024349 0.025209 -0.071726 Rot= 1.000000 -0.000604 0.000496 0.000433 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30593042946 Leave Link 401 at Mon Dec 8 20:20:22 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51716400440 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51716400440 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-04 BMatP= 7.38D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.286 Goal= None Shift= 0.000 GapD= 1.286 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.81D-05 MaxDP=5.77D-03 OVMax= 9.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.81D-05 CP: 1.00D+00 E= -2465.51853176065 Delta-E= -0.001367756251 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51853176065 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 7.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.608D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.607D-01 0.106D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.18D-03 DE=-1.37D-03 OVMax= 1.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.07D+00 E= -2465.51852767242 Delta-E= 0.000004088231 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51853176065 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.33D-05 IDIUse=3 WtCom= 3.73D-01 WtEn= 6.27D-01 Coeff-Com: -0.511D-01 0.678D+00 0.373D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.191D-01 0.606D+00 0.413D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.05D-03 DE= 4.09D-06 OVMax= 1.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.09D+00 3.85D-01 E= -2465.51854941418 Delta-E= -0.000021741757 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51854941418 IErMin= 4 ErrMin= 7.91D-05 ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.160D+00 0.237D+00 0.619D+00 Coeff: -0.149D-01 0.160D+00 0.237D+00 0.619D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=2.55D-04 DE=-2.17D-05 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.09D+00 4.87D-01 6.84D-01 E= -2465.51855098271 Delta-E= -0.000001568531 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51855098271 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.388D-01 0.112D+00 0.380D+00 0.474D+00 Coeff: -0.459D-02 0.388D-01 0.112D+00 0.380D+00 0.474D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=5.79D-05 DE=-1.57D-06 OVMax= 7.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 1.00D+00 1.09D+00 4.91D-01 7.56D-01 6.08D-01 E= -2465.51855111614 Delta-E= -0.000000133430 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51855111614 IErMin= 6 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-03 0.392D-03 0.322D-01 0.133D+00 0.264D+00 0.571D+00 Coeff: -0.605D-03 0.392D-03 0.322D-01 0.133D+00 0.264D+00 0.571D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=1.43D-05 DE=-1.33D-07 OVMax= 3.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.09D+00 4.94D-01 7.62D-01 6.58D-01 CP: 5.84D-01 E= -2465.51855112601 Delta-E= -0.000000009873 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51855112601 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-04-0.329D-02 0.978D-02 0.474D-01 0.119D+00 0.355D+00 Coeff-Com: 0.472D+00 Coeff: 0.245D-04-0.329D-02 0.978D-02 0.474D-01 0.119D+00 0.355D+00 Coeff: 0.472D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=6.28D-06 DE=-9.87D-09 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.09D+00 4.94D-01 7.65D-01 6.56D-01 CP: 6.77D-01 5.70D-01 E= -2465.51855112769 Delta-E= -0.000000001675 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51855112769 IErMin= 8 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.218D-02 0.136D-02 0.981D-02 0.348D-01 0.135D+00 Coeff-Com: 0.284D+00 0.538D+00 Coeff: 0.100D-03-0.218D-02 0.136D-02 0.981D-02 0.348D-01 0.135D+00 Coeff: 0.284D+00 0.538D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.57D-06 DE=-1.68D-09 OVMax= 5.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.09D+00 4.94D-01 7.65D-01 6.62D-01 CP: 6.78D-01 6.54D-01 7.04D-01 E= -2465.51855112798 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51855112798 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-04-0.889D-03-0.392D-03-0.665D-04 0.567D-02 0.346D-01 Coeff-Com: 0.109D+00 0.322D+00 0.530D+00 Coeff: 0.554D-04-0.889D-03-0.392D-03-0.665D-04 0.567D-02 0.346D-01 Coeff: 0.109D+00 0.322D+00 0.530D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.34D-06 DE=-2.94D-10 OVMax= 1.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.65D-09 CP: 1.00D+00 1.09D+00 4.94D-01 7.65D-01 6.63D-01 CP: 6.85D-01 6.65D-01 8.15D-01 8.02D-01 E= -2465.51855112808 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51855112808 IErMin=10 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.167D-03-0.428D-03-0.154D-02-0.201D-02-0.361D-03 Coeff-Com: 0.194D-01 0.102D+00 0.292D+00 0.590D+00 Coeff: 0.164D-04-0.167D-03-0.428D-03-0.154D-02-0.201D-02-0.361D-03 Coeff: 0.194D-01 0.102D+00 0.292D+00 0.590D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=7.41D-07 DE=-1.03D-10 OVMax= 7.32D-07 SCF Done: E(RB3LYP) = -2465.51855113 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373860111404D+03 PE=-1.564327824889D+04 EE= 5.867269836315D+03 Leave Link 502 at Mon Dec 8 20:20:53 2025, MaxMem= 4026531840 cpu: 755.3 elap: 31.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:20:53 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= 19306 NPrTT= 120500 LenC2= 16204 LenP2D= 54176. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:20:54 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:20:54 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:21:04 2025, MaxMem= 4026531840 cpu: 252.5 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.28147989D+00-5.20056337D-02 7.70152976D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000329112 -0.000957972 0.000165692 2 8 0.000071815 0.000035274 -0.000088750 3 8 0.000536600 0.000341759 -0.000568341 4 8 0.000188334 0.000433915 0.001031373 5 6 -0.000216210 0.000328546 -0.000625828 6 1 0.000172079 -0.000024887 0.000133304 7 1 -0.000030413 -0.000078999 0.000133723 8 6 -0.000285283 0.000259908 0.000024591 9 1 -0.000151810 -0.000190414 -0.000299112 10 8 -0.000534806 0.000372832 0.000247734 11 6 0.001812386 0.000969736 0.000579359 12 1 -0.000099817 -0.000018812 0.000033070 13 7 -0.000772153 -0.001317516 -0.001038122 14 6 -0.000116161 0.000069112 -0.000413737 15 1 0.000123309 0.000139956 -0.000005841 16 7 -0.000935102 -0.000942752 0.000447043 17 6 0.000451215 0.000621488 -0.000052263 18 6 0.000143627 0.000026161 -0.000012685 19 8 -0.000066971 0.000096854 0.000076398 20 7 -0.000103876 0.000178494 -0.000130439 21 1 -0.000030535 -0.000076543 -0.000001852 22 6 -0.000027873 -0.000386062 0.000208246 23 7 0.000070069 0.000117303 -0.000215777 24 1 -0.000061000 0.000053174 -0.000067264 25 1 -0.000031184 0.000013095 0.000189122 26 7 0.000170522 0.000020488 0.000034709 27 6 0.000194238 0.000279336 0.000197073 28 6 0.000002038 -0.000799861 -0.001113577 29 1 -0.000381634 -0.000205814 -0.000118275 30 6 -0.000830621 0.000770304 0.000966188 31 1 0.000250271 -0.000059860 -0.000062507 32 1 0.000038167 -0.000047410 -0.000229409 33 8 0.000254077 -0.000167781 -0.000890396 34 78 0.000366602 0.000230988 -0.000295464 35 7 -0.000407082 -0.000203036 0.000756845 36 7 0.000102117 0.000048430 -0.000100421 37 7 0.000591067 -0.000233410 0.000418565 38 1 -0.000118258 0.000040698 0.000056577 39 1 -0.000432917 0.000110884 0.000077456 40 1 -0.000138591 -0.000174100 -0.000110983 41 1 0.000005731 -0.000004791 0.000082401 42 1 -0.000125631 0.000053528 0.000108131 43 1 0.000141501 -0.000042112 -0.000030505 44 1 -0.000349762 0.000417624 0.000191949 45 1 -0.000022490 -0.000009072 -0.000103009 46 1 0.000000404 -0.000129177 -0.000423025 47 15 0.000718016 0.000300950 0.001108497 48 8 -0.000327817 -0.000066464 0.000009048 49 8 -0.000135350 -0.000257698 0.000011776 50 8 0.000001372 -0.000411041 -0.000267988 51 6 -0.000031817 0.000234463 0.000211374 52 1 0.000072035 0.000099377 -0.000066656 53 1 -0.000042392 -0.000025190 0.000004567 54 1 0.000020722 -0.000034879 -0.000071002 55 8 0.000082946 0.000343989 0.000012746 56 6 -0.000055778 -0.000146729 -0.000169393 57 1 0.000010206 -0.000024098 0.000049799 58 1 -0.000036335 -0.000026052 -0.000081491 59 1 -0.000020907 0.000053868 0.000086753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812386 RMS 0.000385511 Leave Link 716 at Mon Dec 8 20:21:04 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 0.003917400 RMS 0.000616417 Search for a local minimum. Step number 99 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61642D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 DE= -6.13D-05 DEPred=-5.10D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.3995D+00 4.4979D-01 Trust test= 1.20D+00 RLast= 1.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 ITU= 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00100 0.00124 0.00244 0.00254 0.00341 Eigenvalues --- 0.00621 0.00678 0.00844 0.00957 0.01086 Eigenvalues --- 0.01437 0.01527 0.01614 0.01698 0.01745 Eigenvalues --- 0.01882 0.01970 0.02056 0.02149 0.02211 Eigenvalues --- 0.02271 0.02425 0.02645 0.02759 0.03022 Eigenvalues --- 0.03049 0.03293 0.03421 0.03524 0.03655 Eigenvalues --- 0.03856 0.03994 0.04141 0.04328 0.04417 Eigenvalues --- 0.05117 0.05140 0.05447 0.05626 0.05897 Eigenvalues --- 0.06019 0.06067 0.06363 0.06640 0.06965 Eigenvalues --- 0.07196 0.07307 0.07934 0.08664 0.09213 Eigenvalues --- 0.09903 0.09928 0.10286 0.10457 0.10990 Eigenvalues --- 0.11064 0.11860 0.12221 0.12263 0.12550 Eigenvalues --- 0.13333 0.13787 0.14449 0.14583 0.15105 Eigenvalues --- 0.15353 0.15459 0.15701 0.15739 0.15785 Eigenvalues --- 0.15883 0.15932 0.15954 0.15991 0.16009 Eigenvalues --- 0.16089 0.16150 0.16301 0.16349 0.16466 Eigenvalues --- 0.16504 0.16921 0.17136 0.17265 0.17640 Eigenvalues --- 0.17843 0.18783 0.19396 0.20242 0.21378 Eigenvalues --- 0.21522 0.21990 0.22087 0.22941 0.23616 Eigenvalues --- 0.24233 0.24265 0.24622 0.24942 0.24964 Eigenvalues --- 0.25197 0.26105 0.26304 0.26577 0.26798 Eigenvalues --- 0.28234 0.28955 0.29437 0.29686 0.31422 Eigenvalues --- 0.32136 0.32692 0.33464 0.33597 0.34120 Eigenvalues --- 0.34167 0.34286 0.34306 0.34335 0.34393 Eigenvalues --- 0.34462 0.34480 0.34565 0.34668 0.34766 Eigenvalues --- 0.35174 0.35282 0.35400 0.35802 0.36342 Eigenvalues --- 0.36849 0.37527 0.38248 0.39960 0.41703 Eigenvalues --- 0.42162 0.42607 0.42728 0.43190 0.43297 Eigenvalues --- 0.43447 0.43523 0.43779 0.43846 0.43974 Eigenvalues --- 0.44303 0.44672 0.45278 0.46431 0.47565 Eigenvalues --- 0.49108 0.49535 0.50326 0.51420 0.54173 Eigenvalues --- 0.55619 0.57623 0.58991 0.60875 0.62861 Eigenvalues --- 0.65312 0.66869 0.67258 0.70613 0.80011 Eigenvalues --- 0.89471 1.05989 1.85953 2.46256 4.46728 Eigenvalues --- 28.70237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 RFO step: Lambda=-8.42169660D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.13D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4930915197D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 5.04D-03 Info= 0 Equed=N FErr= 1.95D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.21259 -0.21259 Iteration 1 RMS(Cart)= 0.01564344 RMS(Int)= 0.00005556 Iteration 2 RMS(Cart)= 0.00017813 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000237 ITry= 1 IFail=0 DXMaxC= 9.22D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80967 0.00011 -0.00000 0.00027 0.00027 2.80994 R2 2.87906 -0.00063 0.00003 -0.00055 -0.00052 2.87854 R3 3.17207 0.00055 0.00033 0.00238 0.00270 3.17477 R4 3.13789 0.00002 -0.00046 -0.00180 -0.00225 3.13563 R5 2.70666 -0.00037 0.00003 0.00062 0.00066 2.70732 R6 2.06743 -0.00010 -0.00007 -0.00015 -0.00022 2.06721 R7 2.07207 0.00002 0.00001 0.00010 0.00011 2.07218 R8 2.88491 0.00024 0.00006 -0.00006 -0.00000 2.88491 R9 2.07716 -0.00004 -0.00006 -0.00043 -0.00049 2.07668 R10 2.78783 0.00020 0.00018 0.00058 0.00077 2.78860 R11 2.90997 -0.00041 -0.00034 -0.00186 -0.00220 2.90777 R12 2.65830 -0.00005 -0.00005 -0.00077 -0.00081 2.65749 R13 2.06263 0.00003 0.00002 0.00012 0.00014 2.06277 R14 2.86188 0.00126 -0.00022 0.00049 0.00027 2.86214 R15 2.88909 -0.00031 -0.00001 -0.00053 -0.00054 2.88855 R16 2.56429 0.00069 0.00003 -0.00043 -0.00041 2.56389 R17 2.60626 -0.00016 0.00003 0.00007 0.00010 2.60636 R18 2.04723 0.00004 0.00005 0.00044 0.00049 2.04772 R19 2.49797 0.00203 0.00020 0.00087 0.00108 2.49905 R20 2.61771 -0.00034 -0.00000 -0.00017 -0.00018 2.61753 R21 3.89892 0.00001 0.00015 -0.00095 -0.00080 3.89812 R22 2.68998 0.00013 -0.00001 -0.00021 -0.00022 2.68976 R23 2.64172 -0.00079 -0.00009 -0.00037 -0.00046 2.64127 R24 2.33561 -0.00001 0.00002 0.00004 0.00006 2.33567 R25 2.67554 -0.00005 0.00003 0.00032 0.00035 2.67589 R26 1.91694 0.00002 0.00001 0.00001 0.00002 1.91696 R27 2.60851 -0.00033 0.00000 -0.00016 -0.00016 2.60835 R28 2.58329 0.00015 -0.00016 -0.00013 -0.00029 2.58300 R29 2.48421 -0.00003 0.00009 0.00031 0.00041 2.48462 R30 1.91172 0.00008 -0.00002 -0.00006 -0.00009 1.91163 R31 1.90992 0.00008 -0.00004 -0.00008 -0.00012 1.90980 R32 2.55478 -0.00001 -0.00007 -0.00025 -0.00032 2.55446 R33 2.05901 0.00022 -0.00003 -0.00016 -0.00019 2.05883 R34 2.89859 0.00048 0.00018 0.00173 0.00191 2.90051 R35 2.63719 0.00032 0.00011 0.00048 0.00059 2.63778 R36 2.06505 -0.00019 -0.00001 -0.00035 -0.00036 2.06469 R37 2.07119 0.00010 0.00001 0.00014 0.00015 2.07134 R38 3.21764 0.00092 -0.00010 -0.00003 -0.00013 3.21751 R39 3.92520 -0.00060 -0.00030 -0.00212 -0.00242 3.92279 R40 3.99886 -0.00014 0.00016 -0.00001 0.00015 3.99901 R41 3.94422 0.00024 0.00010 0.00100 0.00111 3.94533 R42 2.00024 0.00037 0.00000 0.00048 0.00048 2.00072 R43 1.93190 -0.00010 -0.00002 -0.00026 -0.00028 1.93162 R44 1.95530 0.00034 0.00039 -0.00101 -0.00062 1.95468 R45 1.92690 0.00004 0.00002 0.00017 0.00019 1.92710 R46 1.95551 0.00016 0.00005 0.00038 0.00043 1.95594 R47 1.92965 -0.00000 -0.00001 -0.00004 -0.00006 1.92959 R48 1.92683 0.00002 0.00001 0.00008 0.00009 1.92692 R49 2.00869 -0.00034 0.00004 0.00035 0.00039 2.00908 R50 1.92979 -0.00014 -0.00003 -0.00029 -0.00032 1.92947 R51 2.82558 -0.00020 -0.00010 -0.00044 -0.00054 2.82503 R52 2.87908 0.00021 0.00007 0.00083 0.00091 2.87998 R53 3.08321 -0.00021 0.00034 0.00090 0.00124 3.08446 R54 2.69747 0.00011 -0.00005 -0.00000 -0.00005 2.69742 R55 2.07403 0.00011 0.00007 0.00029 0.00035 2.07438 R56 2.06756 -0.00002 -0.00007 -0.00003 -0.00009 2.06747 R57 2.06774 0.00005 0.00008 0.00036 0.00044 2.06818 R58 2.70273 0.00009 0.00001 0.00029 0.00030 2.70303 R59 2.06733 -0.00002 0.00001 -0.00021 -0.00020 2.06713 R60 2.06818 0.00006 -0.00007 0.00003 -0.00003 2.06815 R61 2.07527 0.00005 0.00003 0.00026 0.00029 2.07556 A1 2.17646 -0.00030 -0.00019 0.00086 0.00067 2.17713 A2 1.92281 -0.00013 -0.00009 -0.00008 -0.00017 1.92263 A3 1.94972 0.00004 0.00008 -0.00040 -0.00032 1.94940 A4 1.81923 -0.00012 0.00020 -0.00059 -0.00039 1.81884 A5 1.80779 0.00060 -0.00015 0.00063 0.00048 1.80827 A6 1.73325 -0.00004 0.00026 -0.00078 -0.00052 1.73273 A7 2.14857 -0.00311 -0.00026 -0.00123 -0.00149 2.14708 A8 1.91619 -0.00095 0.00011 0.00115 0.00126 1.91745 A9 1.90626 -0.00148 0.00016 0.00108 0.00124 1.90750 A10 1.94351 0.00373 -0.00001 -0.00126 -0.00127 1.94225 A11 1.90353 0.00028 -0.00012 -0.00161 -0.00173 1.90180 A12 1.92749 -0.00062 -0.00027 0.00149 0.00122 1.92871 A13 1.86577 -0.00102 0.00012 -0.00093 -0.00081 1.86497 A14 1.86308 -0.00112 0.00010 0.00036 0.00045 1.86352 A15 1.95076 0.00167 -0.00035 -0.00128 -0.00163 1.94913 A16 2.06867 -0.00014 0.00026 -0.00022 0.00003 2.06870 A17 1.88249 -0.00040 -0.00014 -0.00090 -0.00105 1.88144 A18 1.90071 0.00062 0.00014 0.00274 0.00288 1.90360 A19 1.79125 -0.00062 -0.00003 -0.00074 -0.00077 1.79048 A20 1.92288 0.00071 0.00005 -0.00006 -0.00001 1.92287 A21 1.92400 -0.00029 0.00001 -0.00001 0.00000 1.92401 A22 1.89293 0.00176 -0.00012 0.00108 0.00097 1.89389 A23 1.85388 -0.00048 0.00010 -0.00048 -0.00038 1.85349 A24 1.86274 -0.00147 0.00018 -0.00068 -0.00050 1.86224 A25 2.03457 0.00036 0.00005 0.00099 0.00104 2.03561 A26 1.89206 0.00031 -0.00025 -0.00084 -0.00109 1.89097 A27 2.10591 0.00392 0.00016 0.00021 0.00037 2.10628 A28 2.28286 -0.00378 -0.00037 -0.00001 -0.00038 2.28248 A29 1.86490 -0.00019 0.00000 0.00023 0.00023 1.86513 A30 2.14830 0.00018 -0.00020 -0.00110 -0.00130 2.14700 A31 1.96094 -0.00061 -0.00001 0.00012 0.00011 1.96105 A32 2.17372 0.00042 0.00020 0.00096 0.00115 2.17487 A33 1.84850 -0.00014 -0.00012 -0.00067 -0.00079 1.84770 A34 2.01879 0.00157 -0.00043 -0.00177 -0.00220 2.01659 A35 2.41419 -0.00144 0.00063 0.00224 0.00287 2.41706 A36 2.28707 -0.00021 -0.00014 -0.00140 -0.00154 2.28553 A37 1.89729 0.00023 0.00012 0.00074 0.00086 1.89814 A38 2.09108 -0.00001 0.00009 0.00030 0.00038 2.09146 A39 2.25672 0.00008 0.00001 -0.00010 -0.00009 2.25663 A40 1.92402 0.00014 0.00002 -0.00007 -0.00005 1.92397 A41 2.10186 -0.00022 -0.00005 0.00014 0.00009 2.10196 A42 1.99631 0.00002 -0.00009 -0.00052 -0.00062 1.99569 A43 2.18906 -0.00016 -0.00007 -0.00040 -0.00047 2.18859 A44 2.09781 0.00014 0.00016 0.00092 0.00107 2.09888 A45 2.04020 0.00014 0.00011 0.00061 0.00072 2.04092 A46 2.15471 -0.00008 0.00001 0.00026 0.00028 2.15499 A47 2.08784 -0.00006 -0.00013 -0.00087 -0.00100 2.08684 A48 1.99138 0.00008 0.00047 0.00113 0.00159 1.99297 A49 2.08561 0.00000 0.00046 0.00053 0.00097 2.08658 A50 2.01117 -0.00001 0.00043 0.00064 0.00106 2.01223 A51 1.98138 0.00019 0.00003 -0.00008 -0.00005 1.98134 A52 1.85204 0.00071 -0.00002 -0.00036 -0.00039 1.85166 A53 2.21468 -0.00064 0.00007 0.00058 0.00065 2.21533 A54 2.21604 -0.00007 -0.00005 -0.00022 -0.00027 2.21577 A55 1.89766 0.00021 -0.00002 0.00013 0.00011 1.89777 A56 1.76113 0.00012 0.00022 -0.00158 -0.00137 1.75976 A57 2.02582 -0.00039 -0.00019 -0.00070 -0.00089 2.02493 A58 1.87593 0.00044 0.00003 -0.00104 -0.00101 1.87492 A59 1.88138 0.00010 -0.00005 0.00057 0.00051 1.88189 A60 2.01383 -0.00039 0.00004 0.00242 0.00246 2.01629 A61 1.73137 0.00012 0.00002 -0.00075 -0.00073 1.73064 A62 1.98346 -0.00013 0.00001 0.00144 0.00146 1.98491 A63 1.92116 0.00004 0.00003 -0.00022 -0.00019 1.92097 A64 1.98331 0.00069 -0.00009 -0.00047 -0.00056 1.98274 A65 1.93715 -0.00086 0.00013 -0.00013 0.00001 1.93716 A66 1.90269 0.00008 -0.00009 0.00006 -0.00002 1.90267 A67 1.97957 0.00062 0.00005 0.00197 0.00202 1.98160 A68 1.63090 -0.00039 -0.00039 -0.00116 -0.00155 1.62935 A69 1.51608 0.00013 0.00010 -0.00040 -0.00030 1.51578 A70 1.45862 0.00071 0.00010 -0.00076 -0.00065 1.45797 A71 1.69708 -0.00037 0.00034 0.00304 0.00337 1.70045 A72 2.12150 -0.00046 -0.00031 -0.00400 -0.00431 2.11719 A73 1.90898 0.00012 -0.00025 0.00037 0.00011 1.90909 A74 1.86318 -0.00019 0.00024 0.00126 0.00150 1.86469 A75 1.79301 0.00018 -0.00001 0.00106 0.00105 1.79406 A76 1.89284 0.00035 0.00023 0.00191 0.00215 1.89499 A77 1.87158 0.00006 0.00013 -0.00035 -0.00022 1.87135 A78 2.00217 -0.00005 -0.00010 -0.00061 -0.00072 2.00145 A79 1.84255 0.00012 -0.00009 -0.00014 -0.00023 1.84233 A80 1.94913 -0.00017 0.00031 0.00051 0.00082 1.94994 A81 1.88555 -0.00001 0.00008 -0.00035 -0.00027 1.88527 A82 1.88120 0.00005 -0.00002 0.00009 0.00007 1.88127 A83 1.90020 0.00008 -0.00019 0.00052 0.00034 1.90053 A84 2.02312 -0.00023 -0.00039 -0.00146 -0.00185 2.02127 A85 1.72807 -0.00033 0.00044 -0.00246 -0.00202 1.72605 A86 2.02297 0.00035 0.00008 0.00206 0.00214 2.02511 A87 1.89726 0.00014 -0.00027 -0.00020 -0.00047 1.89678 A88 1.87451 -0.00005 0.00002 -0.00000 0.00002 1.87454 A89 1.90849 0.00013 0.00014 0.00205 0.00219 1.91068 A90 1.89724 -0.00016 -0.00013 0.00007 -0.00007 1.89717 A91 1.84989 0.00001 0.00028 0.00020 0.00047 1.85036 A92 1.71377 0.00019 0.00031 0.00073 0.00103 1.71480 A93 2.12480 -0.00029 0.00006 -0.00128 -0.00122 2.12358 A94 1.96825 0.00029 0.00024 0.00146 0.00169 1.96994 A95 1.86218 0.00004 -0.00067 -0.00079 -0.00146 1.86072 A96 2.05831 0.00075 -0.00049 0.00242 0.00193 2.06024 A97 1.93349 0.00013 0.00045 0.00010 0.00055 1.93405 A98 1.86573 -0.00009 -0.00053 0.00023 -0.00029 1.86543 A99 1.93736 -0.00001 -0.00007 -0.00049 -0.00056 1.93680 A100 1.90309 -0.00003 0.00008 -0.00005 0.00003 1.90312 A101 1.90495 -0.00005 -0.00002 -0.00000 -0.00003 1.90492 A102 1.91873 0.00004 0.00009 0.00022 0.00031 1.91904 A103 2.04024 0.00011 0.00001 0.00153 0.00154 2.04178 A104 1.93333 -0.00007 -0.00009 -0.00069 -0.00078 1.93255 A105 1.86883 0.00013 -0.00031 0.00112 0.00081 1.86964 A106 1.93816 -0.00012 0.00033 -0.00150 -0.00117 1.93699 A107 1.91613 -0.00002 0.00024 0.00019 0.00043 1.91657 A108 1.90379 0.00008 -0.00022 0.00052 0.00030 1.90409 A109 1.90317 0.00001 0.00004 0.00039 0.00043 1.90360 A110 3.21316 -0.00024 0.00043 0.00264 0.00307 3.21623 A111 3.15570 0.00034 0.00044 0.00228 0.00272 3.15842 A112 2.87338 0.00015 0.00044 0.00011 0.00056 2.87394 A113 3.07006 -0.00028 -0.00062 -0.00242 -0.00304 3.06702 D1 0.04059 -0.00023 -0.00066 0.00476 0.00410 0.04469 D2 2.41358 -0.00080 -0.00081 0.00536 0.00454 2.41812 D3 -2.00769 -0.00020 -0.00084 0.00563 0.00479 -2.00290 D4 -0.61878 0.00017 -0.00257 0.00508 0.00251 -0.61627 D5 -3.00289 0.00002 -0.00226 0.00372 0.00146 -3.00142 D6 1.40909 0.00001 -0.00251 0.00443 0.00192 1.41100 D7 0.51945 -0.00059 0.00217 -0.00328 -0.00112 0.51833 D8 -1.56696 0.00055 0.00215 -0.00267 -0.00052 -1.56748 D9 2.65966 0.00049 0.00189 -0.00144 0.00046 2.66011 D10 -3.10823 -0.00059 -0.00035 -0.00420 -0.00455 -3.11278 D11 -1.05378 -0.00083 -0.00066 -0.00578 -0.00643 -1.06022 D12 1.02346 -0.00038 -0.00080 -0.00803 -0.00884 1.01463 D13 -0.97454 0.00032 -0.00040 -0.00256 -0.00295 -0.97749 D14 1.07991 0.00008 -0.00071 -0.00413 -0.00484 1.07507 D15 -3.12603 0.00053 -0.00085 -0.00639 -0.00724 -3.13327 D16 1.09410 -0.00028 -0.00062 -0.00421 -0.00484 1.08926 D17 -3.13464 -0.00052 -0.00093 -0.00579 -0.00672 -3.14136 D18 -1.05739 -0.00007 -0.00107 -0.00805 -0.00912 -1.06652 D19 2.49188 0.00095 0.00021 0.00313 0.00334 2.49522 D20 -1.74854 0.00029 0.00004 0.00229 0.00233 -1.74621 D21 0.25681 0.00054 0.00012 0.00467 0.00480 0.26161 D22 -0.83686 -0.00124 0.00060 -0.00410 -0.00350 -0.84036 D23 -2.80652 -0.00185 0.00048 -0.00228 -0.00180 -2.80832 D24 1.28680 -0.00122 0.00038 -0.00375 -0.00336 1.28344 D25 -2.96953 -0.00014 0.00016 -0.00678 -0.00662 -2.97614 D26 1.34400 -0.00075 0.00004 -0.00496 -0.00492 1.33909 D27 -0.84586 -0.00013 -0.00006 -0.00642 -0.00648 -0.85234 D28 1.32158 0.00035 0.00028 -0.00650 -0.00622 1.31536 D29 -0.64807 -0.00026 0.00016 -0.00468 -0.00452 -0.65259 D30 -2.83794 0.00037 0.00006 -0.00614 -0.00608 -2.84402 D31 2.46614 -0.00054 -0.00019 -0.00119 -0.00139 2.46475 D32 -1.78348 -0.00145 -0.00004 -0.00139 -0.00143 -1.78491 D33 0.24713 -0.00047 -0.00033 -0.00209 -0.00242 0.24470 D34 0.45351 0.00069 0.00056 -0.00488 -0.00432 0.44919 D35 -2.98300 0.00054 -0.00047 -0.00272 -0.00319 -2.98619 D36 2.52619 0.00047 0.00061 -0.00469 -0.00408 2.52211 D37 -0.91031 0.00032 -0.00042 -0.00253 -0.00295 -0.91327 D38 -1.55229 0.00018 0.00063 -0.00443 -0.00380 -1.55609 D39 1.29439 0.00003 -0.00040 -0.00227 -0.00267 1.29172 D40 -0.64370 0.00034 0.00050 -0.00085 -0.00035 -0.64405 D41 -2.75464 -0.00050 0.00059 -0.00049 0.00010 -2.75454 D42 1.38887 -0.00055 0.00067 -0.00143 -0.00076 1.38811 D43 -2.79482 0.00086 0.00037 -0.00112 -0.00075 -2.79557 D44 1.37743 0.00002 0.00046 -0.00076 -0.00030 1.37713 D45 -0.76224 -0.00003 0.00054 -0.00171 -0.00117 -0.76341 D46 1.38748 0.00230 0.00029 -0.00025 0.00004 1.38752 D47 -0.72346 0.00146 0.00039 0.00011 0.00050 -0.72296 D48 -2.86313 0.00140 0.00047 -0.00084 -0.00037 -2.86350 D49 -0.22587 -0.00053 -0.00057 0.00445 0.00388 -0.22199 D50 2.89360 -0.00077 -0.00098 0.00350 0.00252 2.89612 D51 -3.13548 0.00034 0.00031 0.00279 0.00310 -3.13239 D52 -0.01601 0.00010 -0.00010 0.00184 0.00174 -0.01427 D53 -2.89020 -0.00062 0.00057 -0.00300 -0.00244 -2.89263 D54 0.28093 -0.00045 0.00072 -0.00299 -0.00228 0.27865 D55 -0.01291 -0.00011 -0.00033 -0.00106 -0.00140 -0.01431 D56 -3.12497 0.00006 -0.00018 -0.00105 -0.00123 -3.12620 D57 0.03803 -0.00006 0.00048 -0.00181 -0.00132 0.03671 D58 -3.05244 0.00012 -0.00071 0.00111 0.00040 -3.05204 D59 -3.12606 -0.00030 0.00007 -0.00281 -0.00274 -3.12880 D60 0.06665 -0.00012 -0.00113 0.00011 -0.00102 0.06563 D61 2.95932 0.00006 -0.00011 -0.00211 -0.00223 2.95710 D62 -0.04513 -0.00002 -0.00068 0.00105 0.00036 -0.04477 D63 -0.25159 -0.00002 0.00143 -0.00631 -0.00487 -0.25646 D64 3.02714 -0.00010 0.00086 -0.00315 -0.00228 3.02485 D65 0.93908 0.00042 0.00098 0.00447 0.00544 0.94452 D66 -2.27484 0.00006 0.00027 0.00155 0.00182 -2.27303 D67 -2.12854 0.00056 -0.00069 0.00890 0.00820 -2.12034 D68 0.94072 0.00020 -0.00140 0.00598 0.00458 0.94530 D69 -1.99644 0.00002 0.00222 0.00587 0.00809 -1.98835 D70 -0.04422 -0.00001 0.00213 0.00382 0.00595 -0.03826 D71 1.94579 0.00010 0.00272 0.00477 0.00748 1.95327 D72 1.12806 0.00023 0.00081 0.01315 0.01397 1.14203 D73 3.08028 0.00019 0.00072 0.01110 0.01183 3.09212 D74 -1.21289 0.00031 0.00131 0.01205 0.01336 -1.19953 D75 -0.03597 -0.00003 -0.00068 0.00066 -0.00001 -0.03598 D76 -3.14024 -0.00003 -0.00032 0.00192 0.00159 -3.13864 D77 2.95583 0.00007 -0.00005 -0.00278 -0.00283 2.95300 D78 -0.14843 0.00007 0.00030 -0.00153 -0.00123 -0.14966 D79 0.03593 0.00010 0.00063 0.00004 0.00067 0.03660 D80 -3.13523 -0.00008 0.00049 0.00005 0.00053 -3.13470 D81 -2.98655 0.00005 0.00016 0.00295 0.00311 -2.98344 D82 0.12548 -0.00013 0.00001 0.00295 0.00297 0.12845 D83 -3.05135 -0.00004 -0.00112 -0.00436 -0.00547 -3.05683 D84 0.09152 -0.00003 -0.00041 -0.00036 -0.00076 0.09076 D85 0.12374 -0.00004 -0.00080 -0.00323 -0.00403 0.11971 D86 -3.01658 -0.00004 -0.00009 0.00078 0.00068 -3.01589 D87 -3.09706 0.00001 0.00024 0.00120 0.00144 -3.09561 D88 0.01276 -0.00002 0.00016 0.00119 0.00135 0.01411 D89 0.04588 0.00001 0.00099 0.00542 0.00642 0.05230 D90 -3.12748 -0.00001 0.00091 0.00541 0.00632 -3.12116 D91 -2.99627 0.00003 0.00115 0.00849 0.00964 -2.98663 D92 -0.51543 0.00014 0.00330 0.01213 0.01543 -0.49999 D93 0.17582 0.00006 0.00122 0.00849 0.00970 0.18552 D94 2.65666 0.00016 0.00337 0.01213 0.01550 2.67216 D95 -0.05602 -0.00001 0.00019 -0.00001 0.00017 -0.05585 D96 3.05298 -0.00003 0.00011 -0.00000 0.00011 3.05308 D97 3.09333 -0.00011 -0.00045 -0.00205 -0.00250 3.09083 D98 -0.01275 0.00008 -0.00027 -0.00204 -0.00231 -0.01506 D99 0.77494 0.00037 -0.00032 0.00365 0.00333 0.77827 D100 2.88599 0.00061 -0.00034 0.00469 0.00435 2.89034 D101 -1.24541 0.00057 -0.00042 0.00433 0.00391 -1.24150 D102 -1.21120 -0.00007 -0.00040 0.00455 0.00415 -1.20705 D103 0.89985 0.00017 -0.00042 0.00559 0.00517 0.90503 D104 3.05164 0.00014 -0.00050 0.00523 0.00473 3.05636 D105 2.97285 -0.00026 -0.00039 0.00304 0.00266 2.97550 D106 -1.19929 -0.00002 -0.00040 0.00408 0.00368 -1.19561 D107 0.95250 -0.00006 -0.00048 0.00372 0.00323 0.95573 D108 -1.90773 -0.00031 -0.00213 -0.01557 -0.01769 -1.92543 D109 0.22456 -0.00023 -0.00233 -0.01544 -0.01777 0.20679 D110 2.32072 0.00015 -0.00230 -0.01479 -0.01709 2.30363 D111 1.67328 -0.00018 0.00125 0.01394 0.01519 1.68847 D112 -0.63822 0.00028 0.00107 0.01537 0.01644 -0.62178 D113 -2.55931 0.00017 0.00161 0.01591 0.01752 -2.54180 D114 0.33997 -0.00003 -0.00139 0.00344 0.00206 0.34203 D115 2.42299 -0.00001 -0.00186 0.00227 0.00041 2.42340 D116 -1.84065 0.00002 -0.00171 0.00271 0.00101 -1.83964 D117 -3.07420 0.00013 -0.00100 0.00327 0.00227 -3.07192 D118 -0.99118 0.00015 -0.00148 0.00210 0.00062 -0.99056 D119 1.02837 0.00018 -0.00132 0.00254 0.00122 1.02958 D120 -2.56821 0.00011 -0.00056 0.00579 0.00523 -2.56297 D121 -0.51671 0.00005 -0.00077 0.00417 0.00340 -0.51331 D122 1.54781 0.00005 -0.00097 0.00452 0.00355 1.55136 D123 -0.51515 -0.00001 -0.00129 0.00361 0.00233 -0.51282 D124 1.53635 -0.00006 -0.00150 0.00199 0.00049 1.53684 D125 -2.68231 -0.00006 -0.00171 0.00234 0.00064 -2.68168 D126 1.50908 0.00013 -0.00104 0.00475 0.00371 1.51279 D127 -2.72261 0.00007 -0.00126 0.00313 0.00187 -2.72074 D128 -0.65809 0.00008 -0.00146 0.00348 0.00202 -0.65607 D129 -2.94934 -0.00000 0.00048 0.00110 0.00158 -2.94776 D130 -0.87556 0.00003 0.00046 0.00022 0.00068 -0.87488 D131 1.18692 0.00011 0.00034 0.00103 0.00138 1.18830 D132 0.46046 -0.00016 0.00004 0.00098 0.00102 0.46148 D133 2.53424 -0.00012 0.00002 0.00010 0.00012 2.53436 D134 -1.68646 -0.00005 -0.00010 0.00092 0.00082 -1.68564 D135 -3.04952 -0.00026 0.00165 0.00219 0.00384 -3.04568 D136 -1.02528 -0.00040 0.00145 -0.00017 0.00128 -1.02400 D137 1.01224 -0.00031 0.00192 0.00161 0.00352 1.01576 D138 0.16361 0.00001 0.00227 0.00461 0.00688 0.17049 D139 2.18785 -0.00012 0.00206 0.00226 0.00432 2.19217 D140 -2.05782 -0.00003 0.00253 0.00403 0.00656 -2.05126 D141 -1.38691 0.00011 0.01207 0.01351 0.02557 -1.36134 D142 0.60832 0.00012 0.01216 0.01447 0.02663 0.63495 D143 2.98521 0.00001 0.01183 0.01323 0.02506 3.01027 D144 1.29828 0.00007 -0.01020 0.01233 0.00214 1.30042 D145 -2.91352 0.00006 -0.01017 0.01247 0.00230 -2.91122 D146 -0.82106 0.00005 -0.01043 0.01260 0.00217 -0.81888 D147 0.88063 -0.00006 0.00515 -0.02443 -0.01928 0.86135 D148 2.96955 -0.00005 0.00520 -0.02390 -0.01870 2.95085 D149 -1.23767 -0.00003 0.00526 -0.02359 -0.01834 -1.25601 Item Value Threshold Converged? Maximum Force 0.003917 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.092171 0.001800 NO RMS Displacement 0.015673 0.001200 NO Predicted change in Energy=-4.243407D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:21:04 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.140311 14.389784 -1.383182 2 8 0 21.084043 14.175970 -2.512206 3 8 0 20.231238 13.692585 -0.031903 4 8 0 20.056968 16.023322 -0.999689 5 6 0 20.767403 17.033069 -1.726449 6 1 0 20.894938 16.721525 -2.767286 7 1 0 21.755774 17.177338 -1.273974 8 6 0 20.047368 18.377327 -1.654947 9 1 0 20.635150 19.084316 -2.256883 10 8 0 18.694615 18.302868 -2.239835 11 6 0 17.802626 19.101332 -1.501969 12 1 0 17.105139 19.606780 -2.172464 13 7 0 16.973803 18.199290 -0.611278 14 6 0 17.450824 16.993914 -0.210910 15 1 0 18.326623 16.530325 -0.649385 16 7 0 16.745178 16.477998 0.781434 17 6 0 15.715511 17.373412 1.019404 18 6 0 14.545880 17.258147 1.822297 19 8 0 14.144590 16.296742 2.487374 20 7 0 13.781208 18.447591 1.747354 21 1 0 12.971353 18.463252 2.358027 22 6 0 14.056710 19.525007 0.929773 23 7 0 13.232578 20.610214 1.036826 24 1 0 13.381209 21.315211 0.326749 25 1 0 12.271706 20.480229 1.321756 26 7 0 15.074817 19.562994 0.098673 27 6 0 15.869534 18.471774 0.168854 28 6 0 19.780877 18.995558 -0.271311 29 1 0 19.348853 18.232681 0.375488 30 6 0 18.666391 19.994523 -0.611686 31 1 0 18.141524 20.380029 0.265608 32 1 0 19.058537 20.837495 -1.192260 33 8 0 20.890542 19.532500 0.383473 34 78 0 17.481495 14.723517 1.578158 35 7 0 19.357642 15.533635 1.942758 36 7 0 15.528372 13.939795 1.356062 37 7 0 18.470271 12.907131 1.864305 38 1 0 17.916700 12.068329 1.691908 39 1 0 19.201861 12.995705 1.097991 40 1 0 18.934414 12.786781 2.765745 41 1 0 15.372779 13.046040 1.821825 42 1 0 14.898086 14.639034 1.786303 43 1 0 15.275729 13.827472 0.373112 44 1 0 19.504069 16.580925 1.994412 45 1 0 19.694638 15.212831 2.852895 46 1 0 19.995491 15.146696 1.226270 47 15 0 21.372695 18.637815 1.749502 48 8 0 22.483533 17.719214 1.353184 49 8 0 20.089545 18.114682 2.383928 50 8 0 21.878650 19.881596 2.677496 51 6 0 23.156755 20.451806 2.396750 52 1 0 23.118094 21.067951 1.489089 53 1 0 23.415174 21.087446 3.248890 54 1 0 23.914062 19.672055 2.269239 55 8 0 18.565773 14.142671 -1.844766 56 6 0 18.209783 14.534682 -3.173523 57 1 0 18.925561 14.137624 -3.899181 58 1 0 17.213939 14.127310 -3.373766 59 1 0 18.174963 15.628669 -3.264804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1038091 0.0912025 0.0688333 Leave Link 202 at Mon Dec 8 20:21:04 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4937.2068300789 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:21:05 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= 19306 NPrTT= 120500 LenC2= 16207 LenP2D= 54198. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.62D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 571 571 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:21:05 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:21:05 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.016724 0.016886 -0.039527 Rot= 1.000000 -0.000306 0.000285 0.000293 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30584074905 Leave Link 401 at Mon Dec 8 20:21:07 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51781900981 DIIS: error= 6.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51781900981 IErMin= 1 ErrMin= 6.67D-04 ErrMax= 6.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-04 BMatP= 4.59D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.288 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=3.28D-03 OVMax= 5.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.83D-05 CP: 1.00D+00 E= -2465.51858941232 Delta-E= -0.000770402518 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51858941232 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 4.59D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.444D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.444D-01 0.104D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=9.64D-04 DE=-7.70D-04 OVMax= 1.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.05D+00 E= -2465.51858339122 Delta-E= 0.000006021101 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51858941232 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 1.00D-05 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: -0.447D-01 0.663D+00 0.381D+00 Coeff-En: 0.000D+00 0.612D+00 0.388D+00 Coeff: -0.174D-01 0.632D+00 0.385D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=7.90D-04 DE= 6.02D-06 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.07D+00 4.49D-01 E= -2465.51860139747 Delta-E= -0.000018006249 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51860139747 IErMin= 4 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.197D+00 0.198D+00 0.621D+00 Coeff: -0.159D-01 0.197D+00 0.198D+00 0.621D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.47D-04 DE=-1.80D-05 OVMax= 2.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.08D+00 4.81D-01 6.74D-01 E= -2465.51860195722 Delta-E= -0.000000559752 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51860195722 IErMin= 5 ErrMin= 9.93D-06 ErrMax= 9.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 8.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.458D-01 0.756D-01 0.369D+00 0.515D+00 Coeff: -0.453D-02 0.458D-01 0.756D-01 0.369D+00 0.515D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=3.67D-05 DE=-5.60D-07 OVMax= 6.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 1.00D+00 1.08D+00 4.90D-01 7.67D-01 6.71D-01 E= -2465.51860205183 Delta-E= -0.000000094610 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51860205183 IErMin= 6 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-03-0.321D-03 0.187D-01 0.139D+00 0.308D+00 0.536D+00 Coeff: -0.556D-03-0.321D-03 0.187D-01 0.139D+00 0.308D+00 0.536D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=1.41D-05 DE=-9.46D-08 OVMax= 1.64D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.08D+00 4.94D-01 7.78D-01 6.97D-01 CP: 5.95D-01 E= -2465.51860206359 Delta-E= -0.000000011755 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51860206359 IErMin= 7 ErrMin= 8.11D-07 ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.464D-02 0.260D-02 0.362D-01 0.109D+00 0.265D+00 Coeff-Com: 0.592D+00 Coeff: 0.112D-03-0.464D-02 0.260D-02 0.362D-01 0.109D+00 0.265D+00 Coeff: 0.592D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=5.11D-06 DE=-1.18D-08 OVMax= 6.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.80D-01 7.06D-01 CP: 6.40D-01 6.34D-01 E= -2465.51860206389 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51860206389 IErMin= 8 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 8.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.312D-02 0.474D-05 0.112D-01 0.435D-01 0.124D+00 Coeff-Com: 0.382D+00 0.443D+00 Coeff: 0.126D-03-0.312D-02 0.474D-05 0.112D-01 0.435D-01 0.124D+00 Coeff: 0.382D+00 0.443D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.46D-06 DE=-3.01D-10 OVMax= 3.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.79D-01 7.10D-01 CP: 6.43D-01 7.02D-01 5.33D-01 E= -2465.51860206433 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51860206433 IErMin= 9 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-04-0.108D-02-0.295D-03 0.153D-02 0.964D-02 0.324D-01 Coeff-Com: 0.131D+00 0.238D+00 0.589D+00 Coeff: 0.524D-04-0.108D-02-0.295D-03 0.153D-02 0.964D-02 0.324D-01 Coeff: 0.131D+00 0.238D+00 0.589D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=6.12D-07 DE=-4.42D-10 OVMax= 7.44D-07 SCF Done: E(RB3LYP) = -2465.51860206 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0386 KE= 2.373855858979D+03 PE=-1.564443072893D+04 EE= 5.867849437810D+03 Leave Link 502 at Mon Dec 8 20:21:35 2025, MaxMem= 4026531840 cpu: 684.6 elap: 28.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:21:35 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= 19306 NPrTT= 120500 LenC2= 16207 LenP2D= 54198. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:21:36 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:21:36 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:21:46 2025, MaxMem= 4026531840 cpu: 251.9 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.28573967D+00-2.49091342D-02 7.44121190D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000752531 -0.000045195 0.000042342 2 8 0.000060718 0.000034379 0.000075398 3 8 0.000505226 0.000317656 -0.000503156 4 8 0.000383694 0.000170481 0.000673779 5 6 -0.000389395 0.000335393 -0.000065862 6 1 0.000056878 -0.000034656 0.000053453 7 1 -0.000066233 -0.000220062 0.000271602 8 6 -0.000498192 -0.000446802 -0.000478162 9 1 -0.000011954 -0.000026812 -0.000233922 10 8 -0.000458942 0.000239644 0.000123089 11 6 0.001666098 0.001150055 0.000871452 12 1 -0.000044320 0.000037970 0.000072934 13 7 -0.000750805 -0.001229072 -0.001120222 14 6 -0.000049995 -0.000276563 -0.000357368 15 1 -0.000075424 0.000093465 0.000132537 16 7 -0.000479962 -0.000527401 -0.000279667 17 6 0.000380146 0.000257254 0.000258920 18 6 -0.000009463 -0.000019067 0.000001792 19 8 0.000000638 0.000183686 0.000025500 20 7 -0.000019286 0.000027347 -0.000089131 21 1 -0.000003305 0.000003151 0.000015282 22 6 0.000043034 -0.000098065 0.000107065 23 7 -0.000059487 -0.000042040 -0.000192270 24 1 0.000033359 0.000076843 0.000006850 25 1 -0.000027337 0.000018735 0.000122883 26 7 -0.000000692 -0.000022466 0.000000123 27 6 0.000182510 0.000136643 0.000101710 28 6 0.000068940 -0.000381074 -0.001042277 29 1 -0.000195568 -0.000178489 -0.000136550 30 6 -0.000324546 0.000899589 0.001151037 31 1 0.000095367 -0.000067466 -0.000021632 32 1 0.000041453 -0.000060652 -0.000176105 33 8 -0.000135767 0.000032616 -0.001036477 34 78 0.000285647 0.000219480 0.000307861 35 7 -0.000626085 -0.000087183 0.000773820 36 7 -0.000049726 -0.000051663 0.000052643 37 7 -0.000173651 -0.000215424 0.000203257 38 1 -0.000062773 0.000038834 0.000088792 39 1 -0.000086758 -0.000130925 0.000149707 40 1 -0.000017427 -0.000071091 -0.000065354 41 1 -0.000006003 0.000057038 0.000016461 42 1 0.000032386 -0.000056732 -0.000054560 43 1 0.000089294 -0.000019191 -0.000026653 44 1 0.000040642 0.000338217 -0.000045895 45 1 0.000053130 -0.000059727 -0.000024374 46 1 0.000239298 -0.000005638 -0.000458925 47 15 0.000449436 -0.000013752 0.001336448 48 8 -0.000117432 0.000139798 -0.000009297 49 8 0.000051655 0.000107380 0.000055909 50 8 -0.000203248 -0.000427209 -0.000508625 51 6 -0.000091218 -0.000063866 0.000091516 52 1 -0.000026041 0.000006902 0.000010065 53 1 0.000061202 -0.000043127 0.000002599 54 1 0.000034762 0.000047908 0.000002373 55 8 -0.000543351 0.000041892 -0.000189586 56 6 0.000046135 0.000035549 -0.000051243 57 1 -0.000023001 -0.000058269 -0.000018488 58 1 -0.000025779 -0.000028545 -0.000039493 59 1 -0.000001010 -0.000039685 0.000026095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666098 RMS 0.000353942 Leave Link 716 at Mon Dec 8 20:21:46 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 0.004002475 RMS 0.000605914 Search for a local minimum. Step number 100 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60591D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 DE= -5.09D-05 DEPred=-4.24D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 2.3995D+00 2.6708D-01 Trust test= 1.20D+00 RLast= 8.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 ITU= 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 0 Eigenvalues --- 0.00106 0.00124 0.00249 0.00254 0.00329 Eigenvalues --- 0.00542 0.00682 0.00836 0.00968 0.01086 Eigenvalues --- 0.01398 0.01530 0.01631 0.01707 0.01749 Eigenvalues --- 0.01875 0.01975 0.02030 0.02157 0.02218 Eigenvalues --- 0.02249 0.02418 0.02649 0.02780 0.03015 Eigenvalues --- 0.03065 0.03253 0.03418 0.03530 0.03660 Eigenvalues --- 0.03869 0.04000 0.04119 0.04314 0.04426 Eigenvalues --- 0.05130 0.05143 0.05409 0.05646 0.05895 Eigenvalues --- 0.06016 0.06051 0.06363 0.06618 0.06976 Eigenvalues --- 0.07260 0.07340 0.07999 0.08827 0.09116 Eigenvalues --- 0.09904 0.09943 0.10289 0.10458 0.10995 Eigenvalues --- 0.11117 0.11814 0.12129 0.12287 0.12501 Eigenvalues --- 0.13335 0.13745 0.14470 0.14573 0.15106 Eigenvalues --- 0.15244 0.15476 0.15670 0.15727 0.15767 Eigenvalues --- 0.15869 0.15911 0.15947 0.15991 0.16008 Eigenvalues --- 0.16076 0.16152 0.16318 0.16334 0.16430 Eigenvalues --- 0.16504 0.16909 0.17147 0.17336 0.17589 Eigenvalues --- 0.17935 0.18836 0.19526 0.20158 0.20906 Eigenvalues --- 0.21567 0.21970 0.22053 0.23006 0.23627 Eigenvalues --- 0.24230 0.24277 0.24636 0.24936 0.24964 Eigenvalues --- 0.25206 0.26098 0.26200 0.26393 0.26767 Eigenvalues --- 0.28109 0.28977 0.29512 0.30144 0.31687 Eigenvalues --- 0.32128 0.32716 0.33475 0.33703 0.34114 Eigenvalues --- 0.34162 0.34284 0.34308 0.34336 0.34377 Eigenvalues --- 0.34455 0.34486 0.34598 0.34669 0.34776 Eigenvalues --- 0.35136 0.35331 0.35467 0.35757 0.36377 Eigenvalues --- 0.36886 0.37699 0.38306 0.40146 0.41960 Eigenvalues --- 0.42172 0.42480 0.42842 0.43274 0.43404 Eigenvalues --- 0.43494 0.43559 0.43745 0.43840 0.43973 Eigenvalues --- 0.44303 0.44667 0.45264 0.46925 0.47276 Eigenvalues --- 0.48805 0.49451 0.50201 0.51087 0.54084 Eigenvalues --- 0.56012 0.57535 0.60760 0.62101 0.62840 Eigenvalues --- 0.65345 0.66429 0.67095 0.70909 0.80822 Eigenvalues --- 0.89553 1.06014 1.88179 2.44111 4.47834 Eigenvalues --- 27.82467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 RFO step: Lambda=-6.12334761D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -5.09D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4410035233D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 5.67D-04 Info= 0 Equed=N FErr= 6.96D-15 BErr= 3.98D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.41454 -0.27646 -0.13808 Iteration 1 RMS(Cart)= 0.00926012 RMS(Int)= 0.00003767 Iteration 2 RMS(Cart)= 0.00015303 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000375 ITry= 1 IFail=0 DXMaxC= 5.96D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80994 -0.00002 0.00011 0.00004 0.00016 2.81010 R2 2.87854 -0.00056 -0.00020 -0.00055 -0.00075 2.87779 R3 3.17477 -0.00006 0.00133 0.00137 0.00271 3.17748 R4 3.13563 0.00060 -0.00123 0.00018 -0.00105 3.13458 R5 2.70732 -0.00087 0.00030 -0.00027 0.00003 2.70735 R6 2.06721 -0.00003 -0.00014 -0.00012 -0.00026 2.06696 R7 2.07218 0.00002 0.00005 -0.00010 -0.00005 2.07213 R8 2.88491 -0.00010 0.00004 -0.00015 -0.00012 2.88479 R9 2.07668 0.00010 -0.00024 0.00001 -0.00023 2.07645 R10 2.78860 -0.00000 0.00044 -0.00036 0.00008 2.78867 R11 2.90777 -0.00016 -0.00114 -0.00100 -0.00214 2.90563 R12 2.65749 0.00004 -0.00037 -0.00130 -0.00167 2.65583 R13 2.06277 0.00000 0.00007 0.00001 0.00008 2.06285 R14 2.86214 0.00128 -0.00003 0.00138 0.00135 2.86349 R15 2.88855 -0.00014 -0.00023 0.00009 -0.00014 2.88841 R16 2.56389 0.00121 -0.00015 -0.00027 -0.00042 2.56347 R17 2.60636 -0.00026 0.00006 -0.00026 -0.00020 2.60616 R18 2.04772 -0.00015 0.00024 -0.00038 -0.00015 2.04757 R19 2.49905 0.00175 0.00058 0.00041 0.00099 2.50004 R20 2.61753 -0.00036 -0.00007 0.00024 0.00016 2.61770 R21 3.89812 0.00029 -0.00023 -0.00067 -0.00090 3.89722 R22 2.68976 0.00015 -0.00010 -0.00015 -0.00024 2.68952 R23 2.64127 -0.00081 -0.00025 -0.00014 -0.00039 2.64088 R24 2.33567 -0.00013 0.00004 0.00011 0.00015 2.33583 R25 2.67589 -0.00009 0.00017 0.00003 0.00020 2.67609 R26 1.91696 0.00001 0.00001 -0.00000 0.00001 1.91697 R27 2.60835 -0.00026 -0.00007 -0.00010 -0.00017 2.60818 R28 2.58300 0.00007 -0.00022 -0.00019 -0.00042 2.58259 R29 2.48462 -0.00013 0.00023 -0.00002 0.00021 2.48483 R30 1.91163 0.00005 -0.00005 -0.00003 -0.00008 1.91155 R31 1.90980 0.00006 -0.00007 -0.00006 -0.00013 1.90967 R32 2.55446 0.00007 -0.00018 -0.00008 -0.00025 2.55421 R33 2.05883 0.00012 -0.00010 -0.00024 -0.00034 2.05849 R34 2.90051 0.00003 0.00091 0.00152 0.00243 2.90294 R35 2.63778 -0.00009 0.00031 -0.00056 -0.00025 2.63753 R36 2.06469 -0.00009 -0.00016 -0.00014 -0.00030 2.06439 R37 2.07134 0.00006 0.00007 -0.00001 0.00006 2.07140 R38 3.21751 0.00096 -0.00011 0.00219 0.00207 3.21959 R39 3.92279 -0.00015 -0.00119 -0.00038 -0.00157 3.92122 R40 3.99901 -0.00003 0.00016 -0.00023 -0.00006 3.99895 R41 3.94533 0.00022 0.00053 0.00158 0.00210 3.94743 R42 2.00072 0.00034 0.00020 0.00002 0.00022 2.00095 R43 1.93162 0.00001 -0.00013 0.00007 -0.00006 1.93156 R44 1.95468 0.00047 -0.00000 0.00144 0.00143 1.95612 R45 1.92710 -0.00004 0.00009 -0.00004 0.00006 1.92715 R46 1.95594 -0.00008 0.00021 -0.00017 0.00004 1.95598 R47 1.92959 0.00001 -0.00003 0.00003 -0.00000 1.92959 R48 1.92692 -0.00001 0.00004 -0.00003 0.00001 1.92693 R49 2.00908 -0.00018 0.00019 -0.00119 -0.00100 2.00808 R50 1.92947 -0.00006 -0.00015 -0.00013 -0.00028 1.92919 R51 2.82503 -0.00017 -0.00029 -0.00029 -0.00058 2.82445 R52 2.87998 -0.00006 0.00042 0.00015 0.00057 2.88055 R53 3.08446 -0.00066 0.00074 -0.00026 0.00047 3.08493 R54 2.69742 -0.00006 -0.00005 -0.00033 -0.00038 2.69704 R55 2.07438 -0.00000 0.00019 0.00001 0.00020 2.07458 R56 2.06747 -0.00001 -0.00008 0.00010 0.00002 2.06749 R57 2.06818 -0.00001 0.00023 0.00004 0.00027 2.06845 R58 2.70303 0.00005 0.00013 0.00007 0.00021 2.70324 R59 2.06713 0.00002 -0.00008 -0.00007 -0.00015 2.06699 R60 2.06815 0.00004 -0.00006 -0.00011 -0.00016 2.06799 R61 2.07556 -0.00004 0.00014 -0.00007 0.00007 2.07564 A1 2.17713 -0.00032 0.00016 -0.00032 -0.00017 2.17697 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0.00438 -3.11678 D91 -2.98663 -0.00006 0.00474 0.00204 0.00677 -2.97986 D92 -0.49999 0.00008 0.00854 0.01003 0.01857 -0.48142 D93 0.18552 -0.00004 0.00482 0.00132 0.00613 0.19165 D94 2.67216 0.00010 0.00861 0.00931 0.01793 2.69009 D95 -0.05585 -0.00001 0.00019 0.00054 0.00073 -0.05512 D96 3.05308 -0.00002 0.00012 0.00131 0.00143 3.05451 D97 3.09083 0.00001 -0.00133 0.00184 0.00051 3.09134 D98 -0.01506 0.00006 -0.00113 0.00012 -0.00101 -0.01607 D99 0.77827 0.00028 0.00117 -0.00087 0.00030 0.77857 D100 2.89034 0.00041 0.00158 -0.00095 0.00063 2.89098 D101 -1.24150 0.00046 0.00135 -0.00133 0.00002 -1.24148 D102 -1.20705 -0.00009 0.00146 -0.00061 0.00084 -1.20620 D103 0.90503 0.00004 0.00187 -0.00069 0.00118 0.90620 D104 3.05636 0.00009 0.00163 -0.00107 0.00056 3.05693 D105 2.97550 -0.00015 0.00085 -0.00124 -0.00039 2.97511 D106 -1.19561 -0.00002 0.00126 -0.00133 -0.00006 -1.19567 D107 0.95573 0.00003 0.00103 -0.00170 -0.00068 0.95505 D108 -1.92543 -0.00040 -0.00872 -0.01264 -0.02135 -1.94678 D109 0.20679 -0.00037 -0.00888 -0.01342 -0.02230 0.18449 D110 2.30363 -0.00016 -0.00858 -0.01302 -0.02160 2.28203 D111 1.68847 -0.00003 0.00711 0.00426 0.01137 1.69984 D112 -0.62178 -0.00013 0.00751 0.00388 0.01139 -0.61039 D113 -2.54180 -0.00002 0.00831 0.00418 0.01248 -2.52931 D114 0.34203 -0.00021 -0.00005 -0.00134 -0.00137 0.34066 D115 2.42340 -0.00014 -0.00104 0.00200 0.00096 2.42436 D116 -1.83964 -0.00011 -0.00069 0.00307 0.00238 -1.83726 D117 -3.07192 0.00017 0.00029 0.00086 0.00115 -3.07077 D118 -0.99056 0.00025 -0.00070 0.00420 0.00349 -0.98707 D119 1.02958 0.00027 -0.00035 0.00526 0.00491 1.03449 D120 -2.56297 0.00001 0.00181 0.00379 0.00560 -2.55737 D121 -0.51331 -0.00000 0.00091 0.00380 0.00470 -0.50861 D122 1.55136 -0.00002 0.00084 0.00323 0.00406 1.55542 D123 -0.51282 0.00002 0.00013 0.00698 0.00711 -0.50572 D124 1.53684 0.00000 -0.00077 0.00699 0.00621 1.54305 D125 -2.68168 -0.00001 -0.00084 0.00642 0.00557 -2.67611 D126 1.51279 0.00009 0.00086 0.00875 0.00962 1.52240 D127 -2.72074 0.00008 -0.00004 0.00876 0.00872 -2.71202 D128 -0.65607 0.00006 -0.00011 0.00819 0.00808 -0.64799 D129 -2.94776 0.00013 0.00097 0.00527 0.00624 -2.94152 D130 -0.87488 0.00016 0.00058 0.00533 0.00591 -0.86897 D131 1.18830 0.00018 0.00079 0.00521 0.00601 1.19431 D132 0.46148 -0.00020 0.00045 0.00311 0.00356 0.46505 D133 2.53436 -0.00017 0.00006 0.00317 0.00324 2.53760 D134 -1.68564 -0.00015 0.00028 0.00306 0.00333 -1.68231 D135 -3.04568 -0.00014 0.00267 -0.00195 0.00071 -3.04496 D136 -1.02400 -0.00017 0.00147 -0.00231 -0.00085 -1.02485 D137 1.01576 -0.00022 0.00270 -0.00132 0.00138 1.01714 D138 0.17049 -0.00001 0.00433 -0.00205 0.00228 0.17277 D139 2.19217 -0.00004 0.00313 -0.00241 0.00071 2.19288 D140 -2.05126 -0.00009 0.00437 -0.00142 0.00295 -2.04831 D141 -1.36134 0.00001 0.01844 -0.00259 0.01584 -1.34550 D142 0.63495 -0.00004 0.01894 -0.00320 0.01574 0.65069 D143 3.01027 -0.00003 0.01807 -0.00299 0.01508 3.02535 D144 1.30042 0.00004 -0.00574 0.02015 0.01441 1.31483 D145 -2.91122 0.00005 -0.00565 0.02029 0.01464 -2.89658 D146 -0.81888 0.00004 -0.00587 0.02046 0.01459 -0.80429 D147 0.86135 0.00005 -0.00465 0.01263 0.00798 0.86933 D148 2.95085 -0.00000 -0.00437 0.01258 0.00821 2.95906 D149 -1.25601 0.00001 -0.00419 0.01233 0.00814 -1.24786 Item Value Threshold Converged? Maximum Force 0.004002 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.059629 0.001800 NO RMS Displacement 0.009263 0.001200 NO Predicted change in Energy=-3.060789D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:21:47 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.136428 14.387596 -1.390221 2 8 0 21.080816 14.174121 -2.518868 3 8 0 20.227303 13.690659 -0.039249 4 8 0 20.057306 16.021992 -1.003223 5 6 0 20.766514 17.029847 -1.733828 6 1 0 20.890181 16.717839 -2.774850 7 1 0 21.757057 17.171704 -1.285428 8 6 0 20.050262 18.375899 -1.659491 9 1 0 20.637262 19.082045 -2.262955 10 8 0 18.695699 18.305347 -2.240765 11 6 0 17.807384 19.102650 -1.498901 12 1 0 17.107296 19.609857 -2.165413 13 7 0 16.979863 18.198636 -0.607783 14 6 0 17.454935 16.992334 -0.208640 15 1 0 18.331050 16.529210 -0.646786 16 7 0 16.747400 16.475925 0.782799 17 6 0 15.718517 17.372599 1.019918 18 6 0 14.548907 17.258687 1.822805 19 8 0 14.145988 16.297554 2.487441 20 7 0 13.785008 18.448732 1.747555 21 1 0 12.972508 18.462355 2.354759 22 6 0 14.063058 19.526718 0.931740 23 7 0 13.240502 20.612931 1.037887 24 1 0 13.385484 21.316876 0.326075 25 1 0 12.283042 20.488361 1.336160 26 7 0 15.082339 19.564322 0.101890 27 6 0 15.874879 18.471617 0.170979 28 6 0 19.788928 18.989318 -0.273988 29 1 0 19.356423 18.225253 0.370782 30 6 0 18.674481 19.992299 -0.608437 31 1 0 18.153436 20.375911 0.271766 32 1 0 19.066895 20.836411 -1.187232 33 8 0 20.902778 19.519475 0.378938 34 78 0 17.482152 14.720428 1.577491 35 7 0 19.355618 15.534991 1.941237 36 7 0 15.527923 13.938702 1.358434 37 7 0 18.470845 12.903284 1.867210 38 1 0 17.915984 12.065344 1.694730 39 1 0 19.202253 12.989463 1.101182 40 1 0 18.933737 12.782360 2.769048 41 1 0 15.370873 13.047735 1.829090 42 1 0 14.898310 14.641018 1.784684 43 1 0 15.275328 13.821505 0.376043 44 1 0 19.495095 16.583439 1.991030 45 1 0 19.696008 15.215222 2.850441 46 1 0 19.993816 15.151210 1.222270 47 15 0 21.367434 18.637183 1.760372 48 8 0 22.478040 17.710151 1.384739 49 8 0 20.076129 18.125636 2.388396 50 8 0 21.867783 19.888894 2.681155 51 6 0 23.141854 20.466242 2.397705 52 1 0 23.095144 21.089719 1.495318 53 1 0 23.403662 21.095803 3.253329 54 1 0 23.901421 19.690394 2.259077 55 8 0 18.562512 14.141722 -1.852585 56 6 0 18.206698 14.530909 -3.182336 57 1 0 18.917616 14.124511 -3.907485 58 1 0 17.206970 14.130874 -3.377481 59 1 0 18.180764 15.624695 -3.279272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1036180 0.0912571 0.0688706 Leave Link 202 at Mon Dec 8 20:21:47 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.4583759146 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:21:47 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= 19306 NPrTT= 120500 LenC2= 16209 LenP2D= 54196. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.60D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 570 570 571 571 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:21:47 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:21:47 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.005466 0.005240 -0.025819 Rot= 1.000000 -0.000226 0.000176 0.000096 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30639354828 Leave Link 401 at Mon Dec 8 20:21:49 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51816091552 DIIS: error= 4.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51816091552 IErMin= 1 ErrMin= 4.27D-04 ErrMax= 4.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.286 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=3.27D-03 OVMax= 4.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 1.00D+00 E= -2465.51862367651 Delta-E= -0.000462760992 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51862367651 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 2.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.105D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=5.79D-04 DE=-4.63D-04 OVMax= 8.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 1.00D+00 1.06D+00 E= -2465.51862272813 Delta-E= 0.000000948375 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51862367651 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 5.25D-06 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: -0.410D-01 0.633D+00 0.408D+00 Coeff-En: 0.000D+00 0.544D+00 0.456D+00 Coeff: -0.187D-01 0.584D+00 0.434D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=5.21D-04 DE= 9.48D-07 OVMax= 6.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.07D+00 3.98D-01 E= -2465.51862955885 Delta-E= -0.000006830714 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51862955885 IErMin= 4 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.168D+00 0.256D+00 0.589D+00 Coeff: -0.130D-01 0.168D+00 0.256D+00 0.589D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.36D-04 DE=-6.83D-06 OVMax= 1.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.08D+00 5.13D-01 6.85D-01 E= -2465.51863019685 Delta-E= -0.000000638000 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51863019685 IErMin= 5 ErrMin= 7.48D-06 ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02 0.518D-01 0.124D+00 0.360D+00 0.468D+00 Coeff: -0.461D-02 0.518D-01 0.124D+00 0.360D+00 0.468D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=3.24D-05 DE=-6.38D-07 OVMax= 6.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.08D+00 5.14D-01 7.46D-01 6.22D-01 E= -2465.51863025652 Delta-E= -0.000000059675 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51863025652 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 7.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-03 0.211D-02 0.303D-01 0.113D+00 0.268D+00 0.587D+00 Coeff: -0.597D-03 0.211D-02 0.303D-01 0.113D+00 0.268D+00 0.587D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.19D-05 DE=-5.97D-08 OVMax= 2.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.08D+00 5.20D-01 7.53D-01 6.73D-01 CP: 6.20D-01 E= -2465.51863026148 Delta-E= -0.000000004954 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51863026148 IErMin= 7 ErrMin= 8.17D-07 ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 6.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-04-0.454D-02 0.640D-02 0.353D-01 0.125D+00 0.382D+00 Coeff-Com: 0.455D+00 Coeff: 0.966D-04-0.454D-02 0.640D-02 0.353D-01 0.125D+00 0.382D+00 Coeff: 0.455D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.57D-08 MaxDP=4.05D-06 DE=-4.95D-09 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 1.08D+00 5.20D-01 7.57D-01 6.76D-01 CP: 6.89D-01 5.36D-01 E= -2465.51863026256 Delta-E= -0.000000001082 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51863026256 IErMin= 8 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.301D-02 0.642D-03 0.928D-02 0.461D-01 0.162D+00 Coeff-Com: 0.258D+00 0.527D+00 Coeff: 0.117D-03-0.301D-02 0.642D-03 0.928D-02 0.461D-01 0.162D+00 Coeff: 0.258D+00 0.527D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.22D-06 DE=-1.08D-09 OVMax= 2.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.08D+00 5.19D-01 7.57D-01 6.83D-01 CP: 6.96D-01 5.96D-01 6.98D-01 E= -2465.51863026255 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.51863026256 IErMin= 9 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 8.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-04-0.124D-02-0.349D-03 0.134D-02 0.123D-01 0.498D-01 Coeff-Com: 0.977D-01 0.307D+00 0.534D+00 Coeff: 0.566D-04-0.124D-02-0.349D-03 0.134D-02 0.123D-01 0.498D-01 Coeff: 0.977D-01 0.307D+00 0.534D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.48D-09 MaxDP=5.76D-07 DE= 6.37D-12 OVMax= 7.88D-07 SCF Done: E(RB3LYP) = -2465.51863026 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0386 KE= 2.373848252094D+03 PE=-1.564293819363D+04 EE= 5.867112935355D+03 Leave Link 502 at Mon Dec 8 20:22:17 2025, MaxMem= 4026531840 cpu: 683.2 elap: 28.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:22:18 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= 19306 NPrTT= 120500 LenC2= 16209 LenP2D= 54196. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:22:18 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:22:18 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:22:28 2025, MaxMem= 4026531840 cpu: 251.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.28838898D+00-2.63207637D-02 7.37896734D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001247941 0.000113456 0.000373020 2 8 -0.000091100 0.000111500 -0.000000663 3 8 0.000265384 0.000190329 -0.000132183 4 8 0.000355980 -0.000183736 0.000202319 5 6 -0.000343732 0.000356024 0.000036422 6 1 0.000014764 -0.000100912 -0.000006030 7 1 -0.000016154 -0.000153479 0.000268397 8 6 -0.000600354 -0.000858092 -0.000725596 9 1 0.000086495 0.000049912 -0.000116589 10 8 -0.000169029 -0.000062650 -0.000193665 11 6 0.001387791 0.000971522 0.001310275 12 1 0.000037236 0.000077084 0.000051765 13 7 -0.000989581 -0.000775637 -0.001270783 14 6 -0.000263903 -0.000228852 -0.000080268 15 1 -0.000075749 -0.000041018 0.000062713 16 7 -0.000242343 -0.000298045 -0.000898449 17 6 0.000344784 0.000037432 0.000632494 18 6 -0.000137569 -0.000021514 -0.000062317 19 8 0.000036010 0.000187825 -0.000016413 20 7 0.000048013 -0.000086469 -0.000017783 21 1 0.000020262 0.000064358 0.000033160 22 6 -0.000045307 0.000173995 0.000004840 23 7 -0.000088988 -0.000170519 -0.000106261 24 1 0.000097216 0.000031452 0.000081292 25 1 0.000027060 0.000003942 0.000012345 26 7 -0.000066570 -0.000042677 -0.000048105 27 6 0.000228641 0.000077294 0.000115706 28 6 -0.000094609 0.000138879 -0.001005419 29 1 -0.000219227 -0.000136829 -0.000165300 30 6 0.000096037 0.000654434 0.001355143 31 1 0.000002795 -0.000075755 0.000030899 32 1 0.000017258 -0.000106943 -0.000204648 33 8 -0.000194451 0.000088078 -0.000719499 34 78 0.000090339 0.000361027 0.000746197 35 7 -0.000090205 -0.000019487 -0.000167690 36 7 -0.000027813 -0.000168748 -0.000075647 37 7 -0.000281143 -0.000124725 -0.000203504 38 1 -0.000041964 0.000017510 0.000090355 39 1 -0.000110885 0.000030667 0.000151200 40 1 0.000067347 0.000029964 0.000021999 41 1 -0.000028816 0.000076549 -0.000004142 42 1 0.000056916 -0.000071963 0.000048687 43 1 0.000086555 -0.000047978 -0.000040442 44 1 0.000223091 -0.000067728 0.000424602 45 1 0.000097336 0.000116096 -0.000054231 46 1 -0.000039579 0.000183182 0.000011510 47 15 -0.000034487 0.000230186 0.001393140 48 8 0.000103778 0.000072091 -0.000089521 49 8 0.000175350 -0.000142154 -0.000360163 50 8 -0.000263223 -0.000414736 -0.000530205 51 6 -0.000026026 -0.000180715 -0.000038778 52 1 -0.000058090 -0.000042557 0.000035404 53 1 0.000058643 -0.000047559 0.000008715 54 1 0.000020734 0.000070087 0.000055138 55 8 -0.000713077 0.000298555 -0.000175196 56 6 0.000165503 0.000035086 0.000045125 57 1 -0.000030026 -0.000081117 -0.000087472 58 1 -0.000038286 -0.000035831 -0.000130845 59 1 -0.000036972 -0.000060091 0.000124946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393140 RMS 0.000357246 Leave Link 716 at Mon Dec 8 20:22:29 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 0.002305321 RMS 0.000414035 Search for a local minimum. Step number 101 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41403D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 DE= -2.82D-05 DEPred=-3.06D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 2.3995D+00 2.2239D-01 Trust test= 9.21D-01 RLast= 7.41D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 ITU= -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 -1 Eigenvalues --- 0.00109 0.00120 0.00241 0.00260 0.00373 Eigenvalues --- 0.00405 0.00701 0.00832 0.00981 0.01094 Eigenvalues --- 0.01395 0.01531 0.01617 0.01701 0.01747 Eigenvalues --- 0.01854 0.01964 0.01985 0.02158 0.02217 Eigenvalues --- 0.02235 0.02421 0.02651 0.02768 0.03013 Eigenvalues --- 0.03066 0.03276 0.03455 0.03528 0.03662 Eigenvalues --- 0.03873 0.04038 0.04114 0.04371 0.04465 Eigenvalues --- 0.05132 0.05150 0.05368 0.05672 0.05945 Eigenvalues --- 0.06006 0.06134 0.06373 0.06622 0.06971 Eigenvalues --- 0.07286 0.07499 0.08018 0.08972 0.09181 Eigenvalues --- 0.09906 0.09943 0.10286 0.10497 0.10983 Eigenvalues --- 0.11106 0.11747 0.12117 0.12324 0.12537 Eigenvalues --- 0.13377 0.13869 0.14481 0.14570 0.15080 Eigenvalues --- 0.15222 0.15477 0.15643 0.15725 0.15764 Eigenvalues --- 0.15872 0.15906 0.15987 0.15994 0.16008 Eigenvalues --- 0.16082 0.16171 0.16291 0.16366 0.16433 Eigenvalues --- 0.16526 0.16883 0.17155 0.17476 0.17779 Eigenvalues --- 0.18239 0.18908 0.19520 0.19995 0.20778 Eigenvalues --- 0.21568 0.21965 0.22091 0.23070 0.23670 Eigenvalues --- 0.24265 0.24352 0.24677 0.24947 0.25193 Eigenvalues --- 0.25409 0.25964 0.26340 0.26638 0.27041 Eigenvalues --- 0.28048 0.28968 0.29608 0.30124 0.31586 Eigenvalues --- 0.32116 0.33122 0.33492 0.33732 0.34115 Eigenvalues --- 0.34165 0.34294 0.34309 0.34338 0.34361 Eigenvalues --- 0.34460 0.34492 0.34592 0.34679 0.34774 Eigenvalues --- 0.35085 0.35324 0.35429 0.35669 0.36399 Eigenvalues --- 0.36932 0.37695 0.38477 0.39906 0.41822 Eigenvalues --- 0.42350 0.42487 0.42869 0.43305 0.43358 Eigenvalues --- 0.43447 0.43526 0.43788 0.43840 0.43966 Eigenvalues --- 0.44303 0.44668 0.45486 0.46572 0.46943 Eigenvalues --- 0.48664 0.49412 0.50162 0.51114 0.54014 Eigenvalues --- 0.55840 0.57317 0.59967 0.61157 0.62956 Eigenvalues --- 0.65293 0.66632 0.67105 0.71754 0.81098 Eigenvalues --- 0.89965 1.06216 1.91623 2.55813 4.45705 Eigenvalues --- 26.91748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 RFO step: Lambda=-4.08603201D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -2.82D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4647847650D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.36D-04 Info= 0 Equed=N FErr= 4.11D-14 BErr= 8.22D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.80301 0.64620 -0.42623 -0.02298 Iteration 1 RMS(Cart)= 0.00571101 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 ITry= 1 IFail=0 DXMaxC= 3.29D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81010 -0.00007 0.00009 -0.00003 0.00006 2.81016 R2 2.87779 -0.00019 -0.00008 -0.00027 -0.00036 2.87743 R3 3.17748 -0.00052 0.00072 0.00003 0.00074 3.17822 R4 3.13458 0.00066 -0.00085 0.00109 0.00023 3.13482 R5 2.70735 -0.00072 0.00029 -0.00012 0.00017 2.70752 R6 2.06696 0.00004 -0.00005 -0.00001 -0.00006 2.06690 R7 2.07213 0.00008 0.00006 0.00003 0.00010 2.07222 R8 2.88479 -0.00009 0.00003 -0.00015 -0.00012 2.88467 R9 2.07645 0.00014 -0.00018 0.00022 0.00004 2.07649 R10 2.78867 -0.00001 0.00035 -0.00092 -0.00057 2.78810 R11 2.90563 -0.00012 -0.00060 0.00014 -0.00047 2.90517 R12 2.65583 0.00058 -0.00004 -0.00052 -0.00056 2.65526 R13 2.06285 -0.00002 0.00005 -0.00003 0.00002 2.06287 R14 2.86349 0.00071 -0.00017 0.00117 0.00100 2.86450 R15 2.88841 -0.00021 -0.00022 -0.00018 -0.00039 2.88802 R16 2.56347 0.00057 -0.00010 -0.00011 -0.00021 2.56326 R17 2.60616 -0.00014 0.00009 -0.00014 -0.00006 2.60611 R18 2.04757 -0.00007 0.00025 -0.00028 -0.00003 2.04754 R19 2.50004 0.00070 0.00031 0.00003 0.00034 2.50038 R20 2.61770 -0.00023 -0.00011 -0.00001 -0.00013 2.61757 R21 3.89722 0.00010 -0.00016 0.00015 -0.00001 3.89721 R22 2.68952 0.00009 -0.00005 0.00010 0.00005 2.68957 R23 2.64088 -0.00036 -0.00014 0.00001 -0.00013 2.64075 R24 2.33583 -0.00017 0.00000 -0.00009 -0.00009 2.33574 R25 2.67609 -0.00008 0.00012 -0.00014 -0.00001 2.67608 R26 1.91697 0.00000 0.00001 0.00001 0.00002 1.91698 R27 2.60818 -0.00011 -0.00004 -0.00004 -0.00008 2.60810 R28 2.58259 -0.00013 -0.00006 0.00037 0.00030 2.58289 R29 2.48483 -0.00010 0.00015 -0.00019 -0.00003 2.48479 R30 1.91155 -0.00002 -0.00002 0.00011 0.00008 1.91164 R31 1.90967 -0.00002 -0.00003 0.00014 0.00011 1.90978 R32 2.55421 0.00006 -0.00010 0.00017 0.00007 2.55427 R33 2.05849 0.00009 -0.00002 0.00022 0.00020 2.05869 R34 2.90294 -0.00036 0.00040 0.00010 0.00050 2.90344 R35 2.63753 -0.00043 0.00032 -0.00064 -0.00031 2.63722 R36 2.06439 -0.00000 -0.00011 -0.00006 -0.00017 2.06422 R37 2.07140 0.00003 0.00006 0.00001 0.00006 2.07146 R38 3.21959 0.00061 -0.00048 0.00177 0.00129 3.22088 R39 3.92122 0.00029 -0.00081 0.00004 -0.00077 3.92044 R40 3.99895 0.00001 0.00010 -0.00016 -0.00007 3.99888 R41 3.94743 -0.00012 0.00009 0.00043 0.00052 3.94796 R42 2.00095 -0.00002 0.00017 0.00024 0.00041 2.00136 R43 1.93156 -0.00005 -0.00012 0.00001 -0.00011 1.93145 R44 1.95612 -0.00010 -0.00052 0.00038 -0.00014 1.95598 R45 1.92715 -0.00006 0.00008 -0.00009 -0.00001 1.92715 R46 1.95598 -0.00006 0.00019 -0.00019 0.00000 1.95598 R47 1.92959 0.00002 -0.00003 0.00003 0.00001 1.92959 R48 1.92693 -0.00001 0.00004 -0.00006 -0.00002 1.92691 R49 2.00808 -0.00018 0.00038 -0.00081 -0.00044 2.00764 R50 1.92919 0.00005 -0.00009 0.00002 -0.00008 1.92911 R51 2.82445 0.00006 -0.00014 0.00002 -0.00012 2.82433 R52 2.88055 -0.00025 0.00030 -0.00042 -0.00012 2.88044 R53 3.08493 -0.00082 0.00050 -0.00147 -0.00097 3.08396 R54 2.69704 -0.00010 0.00005 -0.00020 -0.00015 2.69689 R55 2.07458 -0.00005 0.00013 -0.00001 0.00011 2.07469 R56 2.06749 -0.00001 -0.00005 -0.00010 -0.00015 2.06734 R57 2.06845 -0.00004 0.00015 -0.00012 0.00004 2.06849 R58 2.70324 -0.00001 0.00010 -0.00002 0.00008 2.70332 R59 2.06699 0.00007 -0.00006 0.00000 -0.00005 2.06693 R60 2.06799 0.00007 0.00001 0.00006 0.00007 2.06806 R61 2.07564 -0.00007 0.00012 -0.00007 0.00005 2.07568 A1 2.17697 -0.00004 0.00031 0.00025 0.00056 2.17753 A2 1.92209 -0.00004 0.00002 0.00005 0.00007 1.92216 A3 1.94954 0.00001 -0.00016 -0.00016 -0.00033 1.94922 A4 1.81674 -0.00009 0.00026 -0.00111 -0.00085 1.81589 A5 1.80911 0.00047 0.00003 0.00080 0.00083 1.80994 A6 1.73512 -0.00039 -0.00068 0.00013 -0.00055 1.73458 A7 2.14496 -0.00173 -0.00028 -0.00018 -0.00046 2.14450 A8 1.91841 -0.00056 0.00039 -0.00023 0.00016 1.91857 A9 1.90673 -0.00111 0.00072 -0.00199 -0.00127 1.90546 A10 1.94250 0.00231 -0.00062 0.00095 0.00033 1.94283 A11 1.90072 0.00024 -0.00058 0.00058 0.00000 1.90072 A12 1.92935 -0.00022 0.00039 0.00075 0.00115 1.93050 A13 1.86488 -0.00070 -0.00033 -0.00010 -0.00043 1.86444 A14 1.86425 -0.00056 0.00007 0.00007 0.00013 1.86439 A15 1.94909 0.00165 -0.00076 0.00162 0.00086 1.94995 A16 2.06621 -0.00085 0.00053 -0.00211 -0.00158 2.06463 A17 1.88048 -0.00025 -0.00030 0.00017 -0.00013 1.88036 A18 1.90635 0.00057 0.00077 0.00020 0.00097 1.90732 A19 1.79056 -0.00050 -0.00037 0.00021 -0.00016 1.79040 A20 1.92318 0.00007 -0.00006 -0.00010 -0.00016 1.92302 A21 1.92481 -0.00025 -0.00016 0.00015 -0.00000 1.92481 A22 1.89352 0.00087 0.00049 -0.00034 0.00016 1.89368 A23 1.85371 0.00010 -0.00020 0.00076 0.00056 1.85427 A24 1.86088 -0.00066 0.00006 -0.00041 -0.00034 1.86053 A25 2.03654 0.00018 0.00029 -0.00004 0.00024 2.03679 A26 1.89067 -0.00015 -0.00046 -0.00017 -0.00063 1.89004 A27 2.10866 0.00217 -0.00029 0.00076 0.00048 2.10914 A28 2.28042 -0.00215 0.00019 -0.00094 -0.00075 2.27967 A29 1.86551 -0.00011 0.00003 0.00009 0.00012 1.86563 A30 2.14633 0.00029 -0.00047 0.00019 -0.00028 2.14605 A31 1.96094 -0.00043 0.00007 -0.00024 -0.00017 1.96077 A32 2.17564 0.00013 0.00039 0.00003 0.00041 2.17605 A33 1.84714 0.00017 -0.00026 0.00034 0.00007 1.84721 A34 2.01585 0.00123 -0.00089 0.00198 0.00108 2.01693 A35 2.41836 -0.00142 0.00110 -0.00266 -0.00157 2.41679 A36 2.28518 0.00012 -0.00064 0.00053 -0.00011 2.28507 A37 1.89861 -0.00003 0.00031 -0.00033 -0.00002 1.89859 A38 2.09161 -0.00007 0.00015 -0.00010 0.00005 2.09166 A39 2.25680 0.00004 -0.00007 -0.00001 -0.00008 2.25672 A40 1.92417 0.00007 -0.00006 0.00006 0.00000 1.92417 A41 2.10154 -0.00011 0.00012 -0.00004 0.00008 2.10161 A42 1.99493 0.00005 -0.00014 0.00019 0.00005 1.99499 A43 2.18841 -0.00001 -0.00018 0.00014 -0.00004 2.18836 A44 2.09981 -0.00003 0.00031 -0.00032 -0.00001 2.09980 A45 2.04161 0.00002 0.00020 -0.00029 -0.00009 2.04152 A46 2.15501 -0.00009 0.00012 -0.00006 0.00007 2.15507 A47 2.08615 0.00007 -0.00033 0.00034 0.00001 2.08617 A48 1.99565 -0.00001 0.00024 -0.00044 -0.00021 1.99544 A49 2.08887 0.00003 0.00004 -0.00044 -0.00041 2.08846 A50 2.01449 0.00004 0.00007 -0.00042 -0.00035 2.01414 A51 1.98139 0.00010 -0.00003 0.00001 -0.00001 1.98137 A52 1.85148 0.00040 -0.00014 0.00020 0.00006 1.85154 A53 2.21550 -0.00040 0.00027 -0.00028 -0.00001 2.21549 A54 2.21582 0.00000 -0.00014 0.00010 -0.00004 2.21578 A55 1.89759 -0.00022 0.00008 -0.00107 -0.00099 1.89661 A56 1.75951 0.00062 -0.00054 0.00067 0.00013 1.75964 A57 2.02354 -0.00006 -0.00015 -0.00034 -0.00049 2.02305 A58 1.87422 0.00034 -0.00031 -0.00010 -0.00041 1.87381 A59 1.88220 0.00001 0.00016 0.00111 0.00127 1.88347 A60 2.01840 -0.00063 0.00069 -0.00039 0.00030 2.01870 A61 1.72983 -0.00027 -0.00017 -0.00069 -0.00086 1.72897 A62 1.98582 -0.00008 0.00048 0.00005 0.00052 1.98635 A63 1.92164 0.00015 -0.00021 -0.00027 -0.00048 1.92116 A64 1.98217 0.00062 -0.00015 0.00006 -0.00009 1.98208 A65 1.93696 -0.00049 0.00006 -0.00005 0.00001 1.93697 A66 1.90264 0.00004 -0.00001 0.00076 0.00075 1.90338 A67 1.98259 -0.00119 0.00072 -0.00031 0.00041 1.98300 A68 1.62589 0.00017 -0.00006 0.00019 0.00014 1.62603 A69 1.51632 0.00001 -0.00023 -0.00004 -0.00027 1.51605 A70 1.46041 0.00037 -0.00076 0.00027 -0.00048 1.45993 A71 1.70126 -0.00054 0.00139 -0.00074 0.00065 1.70192 A72 2.11282 0.00034 -0.00111 0.00095 -0.00016 2.11266 A73 1.91112 0.00009 -0.00038 0.00083 0.00045 1.91157 A74 1.86435 0.00001 0.00077 -0.00066 0.00011 1.86446 A75 1.79679 -0.00029 -0.00007 0.00009 0.00002 1.79681 A76 1.89501 -0.00017 0.00099 -0.00048 0.00052 1.89552 A77 1.87184 -0.00002 -0.00018 -0.00093 -0.00112 1.87072 A78 2.00114 0.00005 -0.00027 0.00046 0.00018 2.00132 A79 1.84259 -0.00002 -0.00016 -0.00025 -0.00041 1.84218 A80 1.95028 -0.00009 0.00033 -0.00047 -0.00013 1.95015 A81 1.88501 -0.00003 -0.00006 -0.00016 -0.00022 1.88479 A82 1.88142 0.00003 0.00000 0.00015 0.00015 1.88157 A83 1.90033 0.00005 0.00017 0.00027 0.00044 1.90077 A84 2.01955 -0.00001 -0.00053 0.00046 -0.00008 2.01948 A85 1.72667 -0.00005 -0.00098 -0.00063 -0.00162 1.72506 A86 2.02659 0.00001 0.00068 0.00026 0.00094 2.02753 A87 1.89573 0.00005 -0.00003 0.00039 0.00035 1.89608 A88 1.87425 0.00003 0.00007 -0.00013 -0.00006 1.87418 A89 1.91169 -0.00004 0.00080 -0.00041 0.00039 1.91208 A90 1.89660 -0.00016 0.00007 -0.00061 -0.00054 1.89606 A91 1.85127 -0.00024 0.00006 -0.00018 -0.00012 1.85115 A92 1.71516 0.00021 0.00043 0.00021 0.00063 1.71579 A93 2.12336 -0.00005 -0.00050 0.00041 -0.00009 2.12327 A94 1.97097 -0.00006 0.00058 -0.00028 0.00030 1.97128 A95 1.85936 0.00034 -0.00046 0.00040 -0.00006 1.85930 A96 2.06209 -0.00024 0.00045 -0.00028 0.00016 2.06225 A97 1.93372 -0.00010 0.00036 0.00031 0.00067 1.93439 A98 1.86615 0.00004 -0.00033 -0.00038 -0.00071 1.86544 A99 1.93681 0.00008 -0.00026 0.00040 0.00014 1.93695 A100 1.90310 0.00004 0.00002 0.00013 0.00016 1.90325 A101 1.90495 0.00003 -0.00002 -0.00036 -0.00038 1.90457 A102 1.91863 -0.00009 0.00023 -0.00010 0.00013 1.91876 A103 2.04294 -0.00018 0.00046 -0.00012 0.00034 2.04328 A104 1.93213 0.00008 -0.00028 0.00030 0.00002 1.93215 A105 1.86873 0.00015 0.00051 -0.00029 0.00022 1.86895 A106 1.93782 -0.00018 -0.00065 0.00023 -0.00042 1.93740 A107 1.91742 -0.00013 0.00005 -0.00005 0.00001 1.91743 A108 1.90374 0.00009 0.00018 0.00004 0.00022 1.90396 A109 1.90362 -0.00001 0.00019 -0.00024 -0.00005 1.90357 A110 3.21758 -0.00053 0.00116 -0.00077 0.00038 3.21796 A111 3.16168 -0.00017 0.00063 -0.00046 0.00017 3.16184 A112 2.87661 -0.00002 -0.00023 -0.00005 -0.00028 2.87634 A113 3.06546 -0.00006 -0.00112 0.00109 -0.00004 3.06542 D1 0.05103 -0.00018 0.00052 0.00452 0.00505 0.05607 D2 2.42218 -0.00033 0.00115 0.00401 0.00516 2.42734 D3 -1.99772 0.00002 0.00104 0.00462 0.00566 -1.99206 D4 -0.61328 0.00024 0.00026 0.00767 0.00793 -0.60535 D5 -2.99903 -0.00011 -0.00006 0.00680 0.00674 -2.99229 D6 1.41468 -0.00001 -0.00014 0.00774 0.00760 1.42228 D7 0.51593 -0.00023 0.00021 -0.00781 -0.00761 0.50833 D8 -1.56867 0.00050 0.00023 -0.00716 -0.00693 -1.57560 D9 2.65936 0.00067 0.00056 -0.00636 -0.00581 2.65356 D10 -3.11445 -0.00076 -0.00175 -0.00046 -0.00221 -3.11667 D11 -1.06263 -0.00050 -0.00249 0.00067 -0.00181 -1.06444 D12 1.01043 -0.00045 -0.00323 0.00073 -0.00250 1.00793 D13 -0.97732 -0.00004 -0.00140 0.00043 -0.00097 -0.97829 D14 1.07451 0.00022 -0.00214 0.00157 -0.00057 1.07393 D15 -3.13563 0.00027 -0.00288 0.00163 -0.00125 -3.13688 D16 1.08843 -0.00029 -0.00208 0.00148 -0.00060 1.08783 D17 3.14025 -0.00003 -0.00281 0.00261 -0.00020 3.14006 D18 -1.06988 0.00003 -0.00355 0.00267 -0.00088 -1.07076 D19 2.49289 -0.00009 0.00198 -0.00313 -0.00114 2.49175 D20 -1.74825 0.00001 0.00145 -0.00203 -0.00058 -1.74883 D21 0.26231 0.00032 0.00203 -0.00164 0.00039 0.26270 D22 -0.84026 -0.00093 -0.00153 0.00016 -0.00137 -0.84163 D23 -2.80727 -0.00151 -0.00096 0.00034 -0.00063 -2.80789 D24 1.28283 -0.00114 -0.00135 0.00054 -0.00082 1.28202 D25 -2.97753 -0.00002 -0.00268 0.00148 -0.00120 -2.97872 D26 1.33865 -0.00060 -0.00212 0.00167 -0.00045 1.33820 D27 -0.85443 -0.00023 -0.00251 0.00187 -0.00064 -0.85507 D28 1.31393 0.00028 -0.00248 0.00111 -0.00137 1.31256 D29 -0.65308 -0.00030 -0.00192 0.00129 -0.00063 -0.65370 D30 -2.84616 0.00007 -0.00230 0.00149 -0.00081 -2.84698 D31 2.46665 -0.00030 -0.00102 0.00181 0.00079 2.46744 D32 -1.78442 -0.00073 -0.00074 0.00121 0.00047 -1.78395 D33 0.24478 -0.00043 -0.00114 0.00124 0.00010 0.24488 D34 0.45107 0.00072 -0.00225 -0.00061 -0.00286 0.44821 D35 -2.98073 0.00034 -0.00256 -0.00104 -0.00360 -2.98433 D36 2.52399 0.00052 -0.00214 -0.00083 -0.00296 2.52103 D37 -0.90780 0.00014 -0.00245 -0.00125 -0.00370 -0.91150 D38 -1.55412 0.00023 -0.00203 -0.00124 -0.00327 -1.55739 D39 1.29727 -0.00015 -0.00234 -0.00167 -0.00401 1.29326 D40 -0.64396 0.00041 -0.00012 -0.00008 -0.00020 -0.64416 D41 -2.75370 -0.00012 -0.00005 0.00026 0.00020 -2.75350 D42 1.38782 -0.00022 -0.00021 -0.00057 -0.00078 1.38704 D43 -2.79733 0.00054 0.00005 -0.00086 -0.00081 -2.79814 D44 1.37612 0.00001 0.00012 -0.00052 -0.00040 1.37571 D45 -0.76554 -0.00009 -0.00005 -0.00134 -0.00139 -0.76693 D46 1.38715 0.00140 0.00012 -0.00016 -0.00004 1.38711 D47 -0.72259 0.00086 0.00019 0.00017 0.00037 -0.72222 D48 -2.86425 0.00076 0.00003 -0.00065 -0.00062 -2.86487 D49 -0.21920 -0.00048 0.00113 0.00021 0.00134 -0.21786 D50 2.89796 -0.00089 0.00066 -0.00082 -0.00016 2.89781 D51 -3.13194 0.00023 0.00134 0.00074 0.00208 -3.12987 D52 -0.01478 -0.00017 0.00087 -0.00029 0.00058 -0.01420 D53 -2.89591 0.00009 -0.00039 0.00120 0.00081 -2.89510 D54 0.27411 0.00003 -0.00005 0.00071 0.00066 0.27477 D55 -0.01404 0.00010 -0.00071 0.00093 0.00022 -0.01382 D56 -3.12721 0.00005 -0.00038 0.00045 0.00007 -3.12714 D57 0.03723 0.00017 -0.00064 -0.00048 -0.00112 0.03610 D58 -3.05152 0.00044 0.00000 0.00464 0.00465 -3.04687 D59 -3.12928 -0.00024 -0.00113 -0.00153 -0.00266 -3.13194 D60 0.06516 0.00003 -0.00049 0.00359 0.00311 0.06827 D61 2.95906 -0.00001 -0.00140 0.00192 0.00052 2.95958 D62 -0.04511 -0.00010 0.00016 0.00107 0.00123 -0.04388 D63 -0.25464 -0.00022 -0.00239 -0.00480 -0.00718 -0.26182 D64 3.02438 -0.00031 -0.00084 -0.00564 -0.00647 3.01790 D65 0.94425 0.00003 0.00260 -0.00323 -0.00063 0.94362 D66 -2.27566 0.00002 0.00136 -0.00207 -0.00070 -2.27637 D67 -2.12048 0.00030 0.00364 0.00400 0.00763 -2.11285 D68 0.94279 0.00028 0.00240 0.00516 0.00755 0.95034 D69 -1.99016 -0.00000 0.00423 -0.00633 -0.00210 -1.99225 D70 -0.04075 0.00004 0.00340 -0.00606 -0.00267 -0.04342 D71 1.95304 0.00009 0.00370 -0.00700 -0.00330 1.94974 D72 1.14204 0.00005 0.00636 0.00139 0.00776 1.14980 D73 3.09145 0.00010 0.00553 0.00165 0.00718 3.09863 D74 -1.19794 0.00015 0.00583 0.00071 0.00655 -1.19139 D75 -0.03751 -0.00002 0.00022 0.00073 0.00096 -0.03656 D76 -3.13892 -0.00008 0.00073 0.00021 0.00095 -3.13797 D77 2.95400 0.00009 -0.00148 0.00165 0.00017 2.95417 D78 -0.14740 0.00004 -0.00096 0.00113 0.00017 -0.14724 D79 0.03665 0.00000 0.00036 -0.00126 -0.00089 0.03576 D80 -3.13337 0.00005 0.00003 -0.00077 -0.00075 -3.13411 D81 -2.98534 -0.00010 0.00179 -0.00205 -0.00026 -2.98560 D82 0.12782 -0.00005 0.00146 -0.00157 -0.00011 0.12771 D83 -3.06246 0.00003 -0.00147 0.00204 0.00057 -3.06189 D84 0.08809 -0.00001 0.00014 -0.00033 -0.00019 0.08790 D85 0.11519 -0.00002 -0.00101 0.00157 0.00057 0.11576 D86 -3.01744 -0.00006 0.00060 -0.00080 -0.00019 -3.01763 D87 -3.09503 0.00001 0.00056 -0.00003 0.00053 -3.09450 D88 0.01535 -0.00002 0.00038 -0.00024 0.00014 0.01549 D89 0.05602 -0.00003 0.00226 -0.00253 -0.00027 0.05575 D90 -3.11678 -0.00006 0.00208 -0.00275 -0.00067 -3.11745 D91 -2.97986 -0.00011 0.00312 -0.00302 0.00010 -2.97976 D92 -0.48142 -0.00001 0.00363 -0.00515 -0.00152 -0.48294 D93 0.19165 -0.00009 0.00328 -0.00280 0.00048 0.19213 D94 2.69009 0.00002 0.00379 -0.00493 -0.00114 2.68895 D95 -0.05512 0.00001 -0.00005 0.00000 -0.00004 -0.05516 D96 3.05451 -0.00002 -0.00022 -0.00023 -0.00045 3.05406 D97 3.09134 0.00009 -0.00127 0.00149 0.00022 3.09156 D98 -0.01607 0.00002 -0.00087 0.00090 0.00004 -0.01603 D99 0.77857 0.00012 0.00140 -0.00106 0.00034 0.77892 D100 2.89098 0.00014 0.00179 -0.00140 0.00040 2.89137 D101 -1.24148 0.00027 0.00171 -0.00039 0.00132 -1.24016 D102 -1.20620 -0.00002 0.00165 -0.00013 0.00152 -1.20468 D103 0.90620 0.00000 0.00205 -0.00047 0.00157 0.90778 D104 3.05693 0.00013 0.00196 0.00054 0.00250 3.05943 D105 2.97511 0.00013 0.00123 -0.00123 0.00000 2.97511 D106 -1.19567 0.00015 0.00162 -0.00157 0.00005 -1.19562 D107 0.95505 0.00028 0.00153 -0.00056 0.00098 0.95603 D108 -1.94678 0.00036 -0.00397 -0.00081 -0.00478 -1.95156 D109 0.18449 0.00003 -0.00384 -0.00158 -0.00542 0.17907 D110 2.28203 0.00007 -0.00367 -0.00114 -0.00481 2.27722 D111 1.69984 0.00020 0.00472 -0.00226 0.00245 1.70229 D112 -0.61039 0.00055 0.00526 -0.00223 0.00303 -0.60736 D113 -2.52931 0.00017 0.00558 -0.00269 0.00290 -2.52641 D114 0.34066 0.00012 0.00105 0.00817 0.00923 0.34989 D115 2.42436 0.00005 -0.00021 0.00975 0.00955 2.43391 D116 -1.83726 0.00008 -0.00020 0.00872 0.00852 -1.82874 D117 -3.07077 0.00013 0.00068 0.00824 0.00892 -3.06185 D118 -0.98707 0.00006 -0.00057 0.00982 0.00924 -0.97783 D119 1.03449 0.00009 -0.00056 0.00878 0.00822 1.04271 D120 -2.55737 0.00010 0.00119 0.00731 0.00849 -2.54888 D121 -0.50861 0.00008 0.00052 0.00753 0.00804 -0.50057 D122 1.55542 0.00014 0.00069 0.00750 0.00818 1.56360 D123 -0.50572 0.00001 -0.00049 0.00926 0.00877 -0.49695 D124 1.54305 -0.00002 -0.00117 0.00948 0.00831 1.55136 D125 -2.67611 0.00004 -0.00099 0.00945 0.00845 -2.66765 D126 1.52240 -0.00000 -0.00034 0.00833 0.00799 1.53039 D127 -2.71202 -0.00003 -0.00101 0.00855 0.00754 -2.70448 D128 -0.64799 0.00003 -0.00084 0.00852 0.00768 -0.64031 D129 -2.94152 -0.00005 -0.00047 -0.00024 -0.00071 -2.94223 D130 -0.86897 -0.00007 -0.00081 -0.00034 -0.00115 -0.87012 D131 1.19431 -0.00006 -0.00053 -0.00042 -0.00094 1.19336 D132 0.46505 -0.00003 -0.00024 -0.00019 -0.00043 0.46462 D133 2.53760 -0.00005 -0.00058 -0.00029 -0.00087 2.53673 D134 -1.68231 -0.00004 -0.00030 -0.00037 -0.00067 -1.68297 D135 -3.04496 -0.00013 0.00176 -0.00349 -0.00174 -3.04670 D136 -1.02485 -0.00010 0.00090 -0.00323 -0.00234 -1.02719 D137 1.01714 -0.00018 0.00152 -0.00400 -0.00249 1.01465 D138 0.17277 -0.00007 0.00289 -0.00458 -0.00170 0.17107 D139 2.19288 -0.00004 0.00202 -0.00432 -0.00230 2.19058 D140 -2.04831 -0.00012 0.00264 -0.00509 -0.00245 -2.05076 D141 -1.34550 -0.00008 0.00967 -0.00388 0.00579 -1.33971 D142 0.65069 -0.00018 0.01018 -0.00456 0.00561 0.65630 D143 3.02535 0.00001 0.00957 -0.00387 0.00570 3.03105 D144 1.31483 0.00001 -0.00298 -0.00735 -0.01033 1.30450 D145 -2.89658 0.00002 -0.00295 -0.00725 -0.01019 -2.90678 D146 -0.80429 -0.00002 -0.00303 -0.00737 -0.01040 -0.81469 D147 0.86933 -0.00000 -0.00967 0.00323 -0.00644 0.86288 D148 2.95906 -0.00002 -0.00945 0.00317 -0.00629 2.95278 D149 -1.24786 -0.00005 -0.00927 0.00282 -0.00645 -1.25432 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.032863 0.001800 NO RMS Displacement 0.005711 0.001200 NO Predicted change in Energy=-1.831531D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:22:29 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.134244 14.387250 -1.390956 2 8 0 21.078018 14.172787 -2.519972 3 8 0 20.222730 13.688881 -0.040778 4 8 0 20.060063 16.021574 -1.000979 5 6 0 20.767891 17.028825 -1.733932 6 1 0 20.892626 16.714500 -2.774095 7 1 0 21.758013 17.172093 -1.284929 8 6 0 20.051010 18.374576 -1.661568 9 1 0 20.638343 19.080592 -2.264898 10 8 0 18.697068 18.304068 -2.243521 11 6 0 17.808582 19.100886 -1.501906 12 1 0 17.108258 19.607703 -2.168482 13 7 0 16.980748 18.196432 -0.610623 14 6 0 17.454011 16.988792 -0.213761 15 1 0 18.329402 16.525393 -0.653027 16 7 0 16.746675 16.472582 0.778164 17 6 0 15.720840 17.371702 1.018812 18 6 0 14.552691 17.259698 1.824135 19 8 0 14.149239 16.298926 2.488886 20 7 0 13.791179 18.451420 1.751391 21 1 0 12.980287 18.466594 2.360717 22 6 0 14.069943 19.529435 0.935925 23 7 0 13.250170 20.617648 1.045126 24 1 0 13.395225 21.321807 0.333479 25 1 0 12.292765 20.494519 1.344375 26 7 0 15.087549 19.565537 0.103983 27 6 0 15.877876 18.471028 0.170508 28 6 0 19.788543 18.986845 -0.276044 29 1 0 19.354562 18.221787 0.366732 30 6 0 18.674434 19.990566 -0.610615 31 1 0 18.153091 20.373731 0.269495 32 1 0 19.067293 20.834460 -1.189490 33 8 0 20.902194 19.515784 0.377855 34 78 0 17.481883 14.719112 1.576883 35 7 0 19.354504 15.534919 1.939859 36 7 0 15.527954 13.936555 1.358464 37 7 0 18.472191 12.903143 1.870430 38 1 0 17.917612 12.064444 1.700828 39 1 0 19.201485 12.988948 1.102670 40 1 0 18.937029 12.784350 2.771505 41 1 0 15.370858 13.046212 1.830275 42 1 0 14.898417 14.639338 1.784060 43 1 0 15.275663 13.818161 0.376134 44 1 0 19.491945 16.583548 1.995785 45 1 0 19.698849 15.210149 2.845729 46 1 0 19.991409 15.156467 1.217035 47 15 0 21.361741 18.636517 1.763764 48 8 0 22.472986 17.708127 1.393662 49 8 0 20.067982 18.126821 2.388078 50 8 0 21.859115 19.889379 2.683687 51 6 0 23.131274 20.470333 2.399422 52 1 0 23.085463 21.085344 1.491126 53 1 0 23.386271 21.108771 3.250411 54 1 0 23.895277 19.697097 2.270778 55 8 0 18.559544 14.148070 -1.854610 56 6 0 18.207656 14.532141 -3.186936 57 1 0 18.920860 14.123238 -3.908379 58 1 0 17.208544 14.131298 -3.383779 59 1 0 18.181819 15.625615 -3.287635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1035617 0.0913746 0.0689438 Leave Link 202 at Mon Dec 8 20:22:29 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4937.3570330942 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:22:29 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= 19306 NPrTT= 120500 LenC2= 16214 LenP2D= 54216. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.60D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 566 566 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:22:29 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:22:29 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004575 0.003739 -0.009715 Rot= 1.000000 -0.000101 0.000050 0.000062 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30621364595 Leave Link 401 at Mon Dec 8 20:22:31 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51852188772 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51852188772 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-05 BMatP= 7.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.286 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.18D-03 OVMax= 1.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -2465.51865206788 Delta-E= -0.000130180166 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51865206788 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 7.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.105D+01 Coeff: -0.489D-01 0.105D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=2.60D-04 DE=-1.30D-04 OVMax= 4.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 1.07D+00 E= -2465.51865166544 Delta-E= 0.000000402449 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51865206788 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.660D+00 0.383D+00 Coeff: -0.435D-01 0.660D+00 0.383D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.13D-04 DE= 4.02D-07 OVMax= 3.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.09D+00 4.69D-01 E= -2465.51865401868 Delta-E= -0.000002353239 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51865401868 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.164D+00 0.170D+00 0.678D+00 Coeff: -0.123D-01 0.164D+00 0.170D+00 0.678D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=4.68D-05 DE=-2.35D-06 OVMax= 7.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.09D+00 5.10D-01 8.12D-01 E= -2465.51865407085 Delta-E= -0.000000052176 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51865407085 IErMin= 5 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 8.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.353D-01 0.653D-01 0.406D+00 0.497D+00 Coeff: -0.323D-02 0.353D-01 0.653D-01 0.406D+00 0.497D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=1.73D-05 DE=-5.22D-08 OVMax= 2.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 5.18D-01 8.76D-01 6.45D-01 E= -2465.51865408607 Delta-E= -0.000000015216 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51865408607 IErMin= 6 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04-0.520D-02 0.121D-01 0.134D+00 0.285D+00 0.573D+00 Coeff: -0.361D-04-0.520D-02 0.121D-01 0.134D+00 0.285D+00 0.573D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=6.72D-06 DE=-1.52D-08 OVMax= 8.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 1.09D+00 5.22D-01 8.90D-01 6.93D-01 CP: 6.93D-01 E= -2465.51865408770 Delta-E= -0.000000001630 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51865408770 IErMin= 7 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.612D-02 0.662D-03 0.357D-01 0.107D+00 0.296D+00 Coeff-Com: 0.567D+00 Coeff: 0.257D-03-0.612D-02 0.662D-03 0.357D-01 0.107D+00 0.296D+00 Coeff: 0.567D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=2.87D-06 DE=-1.63D-09 OVMax= 4.03D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.09D+00 5.22D-01 8.94D-01 7.04D-01 CP: 7.68D-01 8.06D-01 E= -2465.51865408779 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51865408779 IErMin= 8 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.329D-02-0.114D-02 0.545D-02 0.317D-01 0.113D+00 Coeff-Com: 0.361D+00 0.492D+00 Coeff: 0.171D-03-0.329D-02-0.114D-02 0.545D-02 0.317D-01 0.113D+00 Coeff: 0.361D+00 0.492D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.50D-06 DE=-9.37D-11 OVMax= 1.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.09D+00 5.23D-01 8.95D-01 7.13D-01 CP: 7.77D-01 9.15D-01 7.26D-01 E= -2465.51865408790 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 8.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51865408790 IErMin= 9 ErrMin= 8.59D-08 ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-04-0.306D-03-0.771D-03-0.556D-02-0.842D-02-0.949D-02 Coeff-Com: 0.608D-01 0.270D+00 0.693D+00 Coeff: 0.330D-04-0.306D-03-0.771D-03-0.556D-02-0.842D-02-0.949D-02 Coeff: 0.608D-01 0.270D+00 0.693D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=1.05D-06 DE=-1.12D-10 OVMax= 1.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.64D-09 CP: 1.00D+00 1.09D+00 5.23D-01 8.96D-01 7.15D-01 CP: 7.90D-01 9.58D-01 8.80D-01 8.72D-01 E= -2465.51865408796 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51865408796 IErMin=10 ErrMin= 1.96D-08 ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 4.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-05 0.320D-03-0.302D-03-0.428D-02-0.100D-01-0.231D-01 Coeff-Com: -0.179D-01 0.922D-01 0.427D+00 0.536D+00 Coeff: -0.489D-05 0.320D-03-0.302D-03-0.428D-02-0.100D-01-0.231D-01 Coeff: -0.179D-01 0.922D-01 0.427D+00 0.536D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=3.86D-07 DE=-5.37D-11 OVMax= 3.99D-07 SCF Done: E(RB3LYP) = -2465.51865409 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0386 KE= 2.373849850563D+03 PE=-1.564474809978D+04 EE= 5.868022562033D+03 Leave Link 502 at Mon Dec 8 20:23:02 2025, MaxMem= 4026531840 cpu: 748.6 elap: 31.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:23:02 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= 19306 NPrTT= 120500 LenC2= 16214 LenP2D= 54216. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:23:03 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:23:03 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:23:13 2025, MaxMem= 4026531840 cpu: 251.5 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.26634240D+00-2.39413635D-02 7.36917171D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001144156 0.000398067 0.000308847 2 8 -0.000078976 0.000061092 0.000031025 3 8 0.000311710 0.000156123 -0.000238219 4 8 0.000376147 -0.000291108 0.000069579 5 6 -0.000256091 0.000260295 0.000182275 6 1 -0.000015031 -0.000065287 -0.000026676 7 1 -0.000011007 -0.000107071 0.000188099 8 6 -0.000486325 -0.000928066 -0.000717845 9 1 0.000089894 0.000058472 -0.000072467 10 8 -0.000192833 -0.000148126 -0.000274937 11 6 0.001025082 0.000918526 0.001441229 12 1 0.000051217 0.000077927 0.000044456 13 7 -0.000980726 -0.000650898 -0.001394923 14 6 -0.000332947 -0.000324468 -0.000060394 15 1 -0.000147419 -0.000067873 0.000104988 16 7 -0.000070769 -0.000177090 -0.000797136 17 6 0.000290256 0.000018569 0.000518567 18 6 -0.000137225 -0.000054944 -0.000086792 19 8 0.000030810 0.000146410 -0.000008458 20 7 0.000052494 -0.000088420 0.000003036 21 1 0.000025219 0.000062038 0.000024051 22 6 -0.000054956 0.000272500 0.000016937 23 7 -0.000096718 -0.000220106 -0.000133162 24 1 0.000101680 0.000006458 0.000100307 25 1 0.000060457 0.000010009 0.000004263 26 7 -0.000083035 -0.000039240 -0.000053753 27 6 0.000202552 0.000094434 0.000154435 28 6 -0.000127787 0.000262504 -0.001006931 29 1 -0.000080378 -0.000035883 -0.000107506 30 6 0.000304898 0.000509753 0.001254140 31 1 -0.000035356 -0.000042555 0.000026843 32 1 0.000021201 -0.000086818 -0.000126231 33 8 -0.000109459 0.000027524 -0.000384807 34 78 0.000098960 0.000299577 0.000767029 35 7 0.000039020 0.000057352 -0.000124217 36 7 -0.000063615 -0.000147621 -0.000034361 37 7 -0.000499647 -0.000117283 -0.000196567 38 1 -0.000029819 0.000003894 0.000088132 39 1 -0.000003537 -0.000022577 0.000129919 40 1 0.000072334 0.000060698 0.000044732 41 1 -0.000021734 0.000066194 -0.000017700 42 1 0.000079752 -0.000078207 0.000006071 43 1 0.000059578 -0.000027826 -0.000024234 44 1 0.000193801 -0.000049041 0.000213852 45 1 0.000080776 0.000071972 0.000004000 46 1 -0.000063079 0.000236726 0.000112841 47 15 -0.000184933 0.000060194 0.000940464 48 8 0.000160427 0.000069969 -0.000057120 49 8 0.000127460 -0.000123913 -0.000244520 50 8 -0.000282197 -0.000183952 -0.000479730 51 6 0.000029642 -0.000167831 -0.000061601 52 1 -0.000108638 -0.000062775 0.000090378 53 1 0.000122435 -0.000018202 0.000015467 54 1 0.000012174 0.000046816 0.000065663 55 8 -0.000661329 0.000086822 -0.000193698 56 6 0.000139090 0.000096581 0.000061014 57 1 -0.000030706 -0.000067663 -0.000081286 58 1 -0.000023347 -0.000028192 -0.000096995 59 1 -0.000033599 -0.000074460 0.000089622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441229 RMS 0.000331190 Leave Link 716 at Mon Dec 8 20:23:13 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 0.003014129 RMS 0.000482732 Search for a local minimum. Step number 102 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48273D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 DE= -2.38D-05 DEPred=-1.83D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 2.3995D+00 1.5711D-01 Trust test= 1.30D+00 RLast= 5.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 ITU= -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00132 0.00235 0.00259 0.00313 Eigenvalues --- 0.00444 0.00695 0.00815 0.00973 0.01088 Eigenvalues --- 0.01371 0.01533 0.01588 0.01710 0.01751 Eigenvalues --- 0.01831 0.01919 0.01979 0.02132 0.02218 Eigenvalues --- 0.02235 0.02424 0.02632 0.02751 0.03019 Eigenvalues --- 0.03065 0.03261 0.03446 0.03529 0.03670 Eigenvalues --- 0.03861 0.04037 0.04127 0.04369 0.04442 Eigenvalues --- 0.05106 0.05152 0.05341 0.05677 0.05929 Eigenvalues --- 0.06011 0.06142 0.06371 0.06575 0.06979 Eigenvalues --- 0.07231 0.07501 0.08116 0.09115 0.09163 Eigenvalues --- 0.09900 0.09940 0.10288 0.10498 0.11017 Eigenvalues --- 0.11227 0.11738 0.12095 0.12276 0.12532 Eigenvalues --- 0.13260 0.13871 0.14537 0.14591 0.15069 Eigenvalues --- 0.15330 0.15526 0.15677 0.15729 0.15767 Eigenvalues --- 0.15880 0.15903 0.15975 0.15994 0.16018 Eigenvalues --- 0.16103 0.16179 0.16258 0.16429 0.16464 Eigenvalues --- 0.16572 0.16978 0.17094 0.17461 0.17766 Eigenvalues --- 0.18228 0.18964 0.19445 0.20195 0.20862 Eigenvalues --- 0.21668 0.21948 0.22105 0.23098 0.23639 Eigenvalues --- 0.24259 0.24336 0.24708 0.24938 0.25119 Eigenvalues --- 0.25219 0.26170 0.26487 0.26777 0.27067 Eigenvalues --- 0.28057 0.28974 0.29844 0.31050 0.31500 Eigenvalues --- 0.32109 0.33019 0.33385 0.33695 0.34120 Eigenvalues --- 0.34167 0.34274 0.34299 0.34329 0.34361 Eigenvalues --- 0.34448 0.34478 0.34555 0.34644 0.34713 Eigenvalues --- 0.35209 0.35265 0.35524 0.35708 0.36311 Eigenvalues --- 0.36896 0.37242 0.38266 0.39744 0.41633 Eigenvalues --- 0.42276 0.42666 0.42812 0.43264 0.43320 Eigenvalues --- 0.43458 0.43530 0.43804 0.43870 0.43965 Eigenvalues --- 0.44303 0.44755 0.45432 0.46397 0.47099 Eigenvalues --- 0.48921 0.49438 0.50458 0.51240 0.53634 Eigenvalues --- 0.55386 0.56545 0.58412 0.60899 0.62923 Eigenvalues --- 0.65287 0.66823 0.67178 0.70866 0.80623 Eigenvalues --- 0.89783 1.06284 1.90187 2.40700 4.48767 Eigenvalues --- 26.36301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 RFO step: Lambda=-5.43038753D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -2.38D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5998492294D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.52D-04 Info= 0 Equed=N FErr= 4.17D-14 BErr= 6.15D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.70781 -1.28155 -0.38616 -0.30955 0.26945 Iteration 1 RMS(Cart)= 0.01226742 RMS(Int)= 0.00004226 Iteration 2 RMS(Cart)= 0.00012902 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000729 ITry= 1 IFail=0 DXMaxC= 5.54D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81016 -0.00008 0.00019 -0.00007 0.00011 2.81027 R2 2.87743 -0.00026 -0.00098 0.00008 -0.00090 2.87653 R3 3.17822 -0.00055 0.00212 -0.00075 0.00137 3.17959 R4 3.13482 0.00064 0.00044 0.00050 0.00094 3.13576 R5 2.70752 -0.00083 0.00029 -0.00033 -0.00004 2.70748 R6 2.06690 0.00004 -0.00013 0.00009 -0.00004 2.06686 R7 2.07222 0.00005 0.00013 0.00003 0.00016 2.07238 R8 2.88467 0.00002 -0.00033 -0.00001 -0.00034 2.88432 R9 2.07649 0.00013 0.00002 0.00015 0.00017 2.07665 R10 2.78810 0.00016 -0.00115 -0.00012 -0.00128 2.78682 R11 2.90517 0.00016 -0.00136 0.00097 -0.00039 2.90477 R12 2.65526 0.00070 -0.00164 0.00082 -0.00082 2.65444 R13 2.06287 -0.00002 0.00004 -0.00003 0.00001 2.06288 R14 2.86450 0.00067 0.00258 -0.00084 0.00174 2.86624 R15 2.88802 -0.00011 -0.00073 0.00025 -0.00049 2.88754 R16 2.56326 0.00074 -0.00059 0.00019 -0.00040 2.56286 R17 2.60611 -0.00013 -0.00022 0.00003 -0.00020 2.60591 R18 2.04754 -0.00013 -0.00015 -0.00012 -0.00028 2.04727 R19 2.50038 0.00076 0.00078 -0.00051 0.00028 2.50066 R20 2.61757 -0.00033 -0.00015 -0.00006 -0.00020 2.61737 R21 3.89721 0.00005 -0.00063 0.00043 -0.00020 3.89701 R22 2.68957 0.00008 -0.00002 0.00012 0.00011 2.68967 R23 2.64075 -0.00052 -0.00029 0.00015 -0.00014 2.64061 R24 2.33574 -0.00013 -0.00011 -0.00010 -0.00021 2.33553 R25 2.67608 -0.00008 0.00003 0.00000 0.00004 2.67611 R26 1.91698 -0.00000 0.00002 -0.00001 0.00001 1.91699 R27 2.60810 -0.00010 -0.00021 0.00010 -0.00011 2.60799 R28 2.58289 -0.00020 0.00052 -0.00051 0.00002 2.58291 R29 2.48479 -0.00012 -0.00007 -0.00000 -0.00008 2.48472 R30 1.91164 -0.00005 0.00013 -0.00014 -0.00000 1.91163 R31 1.90978 -0.00006 0.00018 -0.00017 0.00000 1.90978 R32 2.55427 0.00008 0.00008 -0.00004 0.00004 2.55431 R33 2.05869 -0.00001 0.00023 -0.00014 0.00009 2.05878 R34 2.90344 -0.00030 0.00174 -0.00102 0.00072 2.90416 R35 2.63722 -0.00037 -0.00075 0.00002 -0.00073 2.63649 R36 2.06422 0.00002 -0.00042 0.00016 -0.00025 2.06397 R37 2.07146 0.00001 0.00013 -0.00006 0.00007 2.07154 R38 3.22088 0.00038 0.00321 -0.00052 0.00269 3.22357 R39 3.92044 0.00039 -0.00171 0.00069 -0.00102 3.91942 R40 3.99888 0.00003 -0.00034 0.00003 -0.00031 3.99857 R41 3.94796 -0.00014 0.00170 -0.00126 0.00044 3.94839 R42 2.00136 -0.00001 0.00082 -0.00002 0.00080 2.00216 R43 1.93145 0.00001 -0.00020 0.00009 -0.00011 1.93134 R44 1.95598 -0.00020 -0.00014 -0.00042 -0.00057 1.95541 R45 1.92715 -0.00006 -0.00001 -0.00007 -0.00008 1.92707 R46 1.95598 -0.00010 -0.00002 -0.00020 -0.00022 1.95576 R47 1.92959 0.00001 0.00002 0.00002 0.00004 1.92964 R48 1.92691 -0.00000 -0.00004 -0.00002 -0.00006 1.92684 R49 2.00764 -0.00010 -0.00121 0.00006 -0.00115 2.00649 R50 1.92911 0.00007 -0.00023 0.00019 -0.00004 1.92907 R51 2.82433 0.00009 -0.00034 0.00009 -0.00025 2.82408 R52 2.88044 -0.00017 -0.00001 -0.00026 -0.00027 2.88017 R53 3.08396 -0.00058 -0.00183 0.00009 -0.00174 3.08223 R54 2.69689 -0.00005 -0.00036 0.00016 -0.00020 2.69668 R55 2.07469 -0.00011 0.00021 -0.00026 -0.00006 2.07463 R56 2.06734 0.00003 -0.00017 0.00015 -0.00002 2.06731 R57 2.06849 -0.00003 0.00010 -0.00010 -0.00000 2.06849 R58 2.70332 -0.00001 0.00022 -0.00005 0.00017 2.70349 R59 2.06693 0.00006 -0.00018 0.00008 -0.00009 2.06684 R60 2.06806 0.00005 0.00013 0.00003 0.00016 2.06822 R61 2.07568 -0.00008 0.00009 -0.00012 -0.00003 2.07566 A1 2.17753 -0.00014 0.00116 0.00006 0.00122 2.17875 A2 1.92216 -0.00010 0.00000 -0.00022 -0.00022 1.92194 A3 1.94922 -0.00002 -0.00061 -0.00026 -0.00088 1.94834 A4 1.81589 -0.00002 -0.00262 0.00052 -0.00210 1.81378 A5 1.80994 0.00039 0.00199 -0.00018 0.00181 1.81175 A6 1.73458 -0.00010 -0.00026 0.00015 -0.00011 1.73446 A7 2.14450 -0.00237 -0.00143 0.00045 -0.00098 2.14352 A8 1.91857 -0.00086 0.00059 -0.00008 0.00050 1.91907 A9 1.90546 -0.00117 -0.00265 0.00010 -0.00255 1.90292 A10 1.94283 0.00301 0.00063 0.00076 0.00139 1.94422 A11 1.90072 0.00030 -0.00037 -0.00021 -0.00058 1.90014 A12 1.93050 -0.00051 0.00263 -0.00049 0.00213 1.93263 A13 1.86444 -0.00082 -0.00097 -0.00009 -0.00106 1.86339 A14 1.86439 -0.00083 0.00044 -0.00014 0.00030 1.86468 A15 1.94995 0.00146 0.00183 0.00027 0.00209 1.95204 A16 2.06463 -0.00022 -0.00408 0.00048 -0.00360 2.06103 A17 1.88036 -0.00016 -0.00048 0.00026 -0.00022 1.88013 A18 1.90732 0.00038 0.00277 -0.00109 0.00168 1.90900 A19 1.79040 -0.00059 -0.00023 0.00022 -0.00001 1.79039 A20 1.92302 0.00024 -0.00021 0.00008 -0.00012 1.92290 A21 1.92481 -0.00036 0.00032 0.00001 0.00033 1.92514 A22 1.89368 0.00142 0.00029 -0.00059 -0.00029 1.89339 A23 1.85427 -0.00013 0.00090 -0.00006 0.00085 1.85512 A24 1.86053 -0.00081 -0.00142 0.00080 -0.00061 1.85992 A25 2.03679 0.00035 0.00079 -0.00015 0.00064 2.03743 A26 1.89004 -0.00033 -0.00093 -0.00007 -0.00100 1.88904 A27 2.10914 0.00267 0.00164 -0.00038 0.00127 2.11041 A28 2.27967 -0.00264 -0.00170 -0.00004 -0.00175 2.27792 A29 1.86563 -0.00014 0.00037 0.00003 0.00040 1.86602 A30 2.14605 0.00041 -0.00057 0.00056 -0.00002 2.14603 A31 1.96077 -0.00055 -0.00032 -0.00029 -0.00060 1.96017 A32 2.17605 0.00013 0.00083 -0.00027 0.00055 2.17660 A33 1.84721 0.00023 0.00001 0.00056 0.00054 1.84775 A34 2.01693 0.00161 0.00198 0.00084 0.00276 2.01968 A35 2.41679 -0.00185 -0.00281 -0.00143 -0.00429 2.41250 A36 2.28507 0.00002 -0.00022 0.00065 0.00041 2.28548 A37 1.89859 0.00001 0.00005 -0.00042 -0.00035 1.89823 A38 2.09166 -0.00002 0.00005 -0.00017 -0.00013 2.09153 A39 2.25672 0.00003 -0.00008 0.00024 0.00015 2.25687 A40 1.92417 0.00005 0.00006 -0.00007 -0.00001 1.92417 A41 2.10161 -0.00008 0.00002 -0.00015 -0.00013 2.10148 A42 1.99499 0.00006 -0.00014 0.00006 -0.00008 1.99491 A43 2.18836 -0.00003 -0.00009 0.00019 0.00010 2.18846 A44 2.09980 -0.00003 0.00023 -0.00025 -0.00001 2.09979 A45 2.04152 0.00003 0.00003 0.00001 0.00004 2.04156 A46 2.15507 -0.00010 0.00011 -0.00013 -0.00002 2.15506 A47 2.08617 0.00007 -0.00015 0.00012 -0.00003 2.08614 A48 1.99544 -0.00002 0.00025 0.00014 0.00040 1.99585 A49 2.08846 0.00004 -0.00026 0.00053 0.00027 2.08874 A50 2.01414 0.00004 -0.00014 0.00060 0.00047 2.01461 A51 1.98137 0.00011 -0.00005 -0.00005 -0.00010 1.98127 A52 1.85154 0.00044 0.00003 0.00008 0.00011 1.85165 A53 2.21549 -0.00044 -0.00001 -0.00031 -0.00032 2.21517 A54 2.21578 -0.00000 0.00000 0.00022 0.00023 2.21601 A55 1.89661 -0.00008 -0.00173 -0.00069 -0.00242 1.89419 A56 1.75964 0.00048 -0.00022 0.00045 0.00023 1.75987 A57 2.02305 -0.00003 -0.00122 0.00057 -0.00064 2.02240 A58 1.87381 0.00042 -0.00108 0.00014 -0.00095 1.87286 A59 1.88347 -0.00009 0.00239 -0.00049 0.00189 1.88536 A60 2.01870 -0.00062 0.00147 0.00000 0.00147 2.02017 A61 1.72897 -0.00008 -0.00187 0.00076 -0.00111 1.72786 A62 1.98635 -0.00024 0.00132 -0.00068 0.00064 1.98699 A63 1.92116 0.00020 -0.00059 -0.00004 -0.00064 1.92052 A64 1.98208 0.00068 -0.00031 0.00030 -0.00001 1.98207 A65 1.93697 -0.00065 -0.00024 -0.00009 -0.00033 1.93664 A66 1.90338 0.00005 0.00137 -0.00018 0.00120 1.90458 A67 1.98300 -0.00110 0.00115 0.00028 0.00142 1.98442 A68 1.62603 0.00009 -0.00081 0.00026 -0.00055 1.62548 A69 1.51605 -0.00004 -0.00037 0.00025 -0.00011 1.51594 A70 1.45993 0.00056 0.00006 0.00006 0.00011 1.46004 A71 1.70192 -0.00060 0.00117 -0.00092 0.00025 1.70217 A72 2.11266 0.00025 -0.00192 0.00026 -0.00165 2.11101 A73 1.91157 0.00006 0.00197 0.00010 0.00207 1.91364 A74 1.86446 0.00009 -0.00020 0.00064 0.00043 1.86489 A75 1.79681 -0.00019 0.00126 -0.00045 0.00081 1.79762 A76 1.89552 -0.00019 0.00068 -0.00074 -0.00006 1.89546 A77 1.87072 -0.00005 -0.00188 0.00015 -0.00173 1.86899 A78 2.00132 0.00005 0.00028 0.00099 0.00127 2.00259 A79 1.84218 -0.00002 -0.00049 -0.00017 -0.00065 1.84153 A80 1.95015 -0.00007 -0.00044 -0.00089 -0.00132 1.94882 A81 1.88479 -0.00001 -0.00060 0.00044 -0.00016 1.88463 A82 1.88157 0.00001 0.00035 -0.00006 0.00029 1.88185 A83 1.90077 0.00005 0.00092 -0.00033 0.00059 1.90136 A84 2.01948 0.00003 -0.00045 0.00120 0.00075 2.02023 A85 1.72506 0.00006 -0.00313 0.00048 -0.00265 1.72241 A86 2.02753 -0.00005 0.00222 -0.00138 0.00084 2.02837 A87 1.89608 -0.00000 0.00048 0.00055 0.00102 1.89711 A88 1.87418 0.00006 -0.00026 0.00006 -0.00020 1.87399 A89 1.91208 -0.00010 0.00101 -0.00090 0.00012 1.91220 A90 1.89606 -0.00006 -0.00099 0.00010 -0.00089 1.89517 A91 1.85115 -0.00013 -0.00014 0.00007 -0.00007 1.85108 A92 1.71579 0.00002 0.00088 -0.00027 0.00061 1.71640 A93 2.12327 -0.00001 -0.00037 0.00046 0.00009 2.12336 A94 1.97128 -0.00010 0.00073 -0.00041 0.00032 1.97160 A95 1.85930 0.00028 0.00011 -0.00009 0.00002 1.85932 A96 2.06225 -0.00032 0.00177 -0.00143 0.00034 2.06259 A97 1.93439 -0.00018 0.00045 -0.00063 -0.00018 1.93421 A98 1.86544 0.00015 -0.00025 0.00046 0.00021 1.86565 A99 1.93695 0.00005 0.00032 -0.00011 0.00021 1.93716 A100 1.90325 0.00003 0.00016 0.00008 0.00024 1.90349 A101 1.90457 0.00007 -0.00061 0.00063 0.00002 1.90459 A102 1.91876 -0.00011 -0.00006 -0.00045 -0.00050 1.91826 A103 2.04328 -0.00014 0.00113 -0.00027 0.00086 2.04415 A104 1.93215 0.00008 -0.00007 0.00026 0.00020 1.93235 A105 1.86895 0.00010 0.00041 0.00011 0.00052 1.86947 A106 1.93740 -0.00012 -0.00084 0.00003 -0.00080 1.93659 A107 1.91743 -0.00011 0.00009 -0.00039 -0.00030 1.91713 A108 1.90396 0.00006 0.00052 0.00008 0.00060 1.90456 A109 1.90357 -0.00002 -0.00012 -0.00011 -0.00023 1.90334 A110 3.21796 -0.00064 0.00080 -0.00066 0.00014 3.21811 A111 3.16184 -0.00004 0.00122 -0.00086 0.00037 3.16221 A112 2.87634 0.00008 0.00013 -0.00033 -0.00020 2.87613 A113 3.06542 -0.00006 -0.00007 0.00128 0.00121 3.06662 D1 0.05607 -0.00018 0.01231 0.00071 0.01302 0.06909 D2 2.42734 -0.00045 0.01176 0.00103 0.01279 2.44013 D3 -1.99206 -0.00007 0.01313 0.00102 0.01415 -1.97791 D4 -0.60535 0.00011 0.01818 -0.00134 0.01684 -0.58851 D5 -2.99229 -0.00002 0.01545 -0.00106 0.01439 -2.97790 D6 1.42228 -0.00006 0.01782 -0.00162 0.01620 1.43849 D7 0.50833 -0.00029 -0.01680 0.00030 -0.01650 0.49182 D8 -1.57560 0.00057 -0.01508 0.00054 -0.01454 -1.59014 D9 2.65356 0.00051 -0.01262 0.00013 -0.01249 2.64107 D10 -3.11667 -0.00056 -0.00423 -0.00108 -0.00531 -3.12198 D11 -1.06444 -0.00045 -0.00355 -0.00071 -0.00425 -1.06869 D12 1.00793 -0.00020 -0.00539 0.00017 -0.00523 1.00270 D13 -0.97829 0.00008 -0.00120 -0.00101 -0.00221 -0.98050 D14 1.07393 0.00018 -0.00051 -0.00063 -0.00114 1.07279 D15 -3.13688 0.00043 -0.00236 0.00024 -0.00212 -3.13900 D16 1.08783 -0.00033 -0.00078 -0.00158 -0.00236 1.08547 D17 3.14006 -0.00022 -0.00009 -0.00120 -0.00130 3.13876 D18 -1.07076 0.00002 -0.00194 -0.00033 -0.00227 -1.07303 D19 2.49175 0.00056 -0.00307 -0.00001 -0.00309 2.48866 D20 -1.74883 0.00027 -0.00181 0.00012 -0.00168 -1.75052 D21 0.26270 0.00037 0.00101 -0.00090 0.00011 0.26281 D22 -0.84163 -0.00096 -0.00320 0.00066 -0.00255 -0.84418 D23 -2.80789 -0.00161 -0.00130 0.00055 -0.00076 -2.80865 D24 1.28202 -0.00117 -0.00227 -0.00012 -0.00240 1.27962 D25 -2.97872 0.00001 -0.00311 0.00144 -0.00167 -2.98039 D26 1.33820 -0.00064 -0.00120 0.00132 0.00012 1.33832 D27 -0.85507 -0.00020 -0.00217 0.00065 -0.00152 -0.85659 D28 1.31256 0.00033 -0.00356 0.00147 -0.00209 1.31047 D29 -0.65370 -0.00033 -0.00165 0.00136 -0.00029 -0.65400 D30 -2.84698 0.00011 -0.00262 0.00069 -0.00193 -2.84891 D31 2.46744 -0.00035 0.00235 -0.00049 0.00186 2.46930 D32 -1.78395 -0.00069 0.00100 0.00014 0.00114 -1.78281 D33 0.24488 -0.00046 0.00053 -0.00026 0.00027 0.24515 D34 0.44821 0.00081 -0.00496 0.00086 -0.00410 0.44410 D35 -2.98433 0.00038 -0.00334 -0.00105 -0.00439 -2.98872 D36 2.52103 0.00069 -0.00520 0.00100 -0.00420 2.51683 D37 -0.91150 0.00026 -0.00358 -0.00091 -0.00449 -0.91599 D38 -1.55739 0.00040 -0.00570 0.00127 -0.00443 -1.56181 D39 1.29326 -0.00003 -0.00407 -0.00064 -0.00471 1.28855 D40 -0.64416 0.00032 -0.00094 0.00090 -0.00004 -0.64420 D41 -2.75350 -0.00033 -0.00004 0.00040 0.00036 -2.75314 D42 1.38704 -0.00038 -0.00233 0.00115 -0.00118 1.38586 D43 -2.79814 0.00066 -0.00263 0.00104 -0.00158 -2.79972 D44 1.37571 0.00001 -0.00172 0.00054 -0.00119 1.37453 D45 -0.76693 -0.00003 -0.00402 0.00129 -0.00273 -0.76966 D46 1.38711 0.00174 -0.00059 0.00015 -0.00044 1.38668 D47 -0.72222 0.00109 0.00031 -0.00035 -0.00004 -0.72226 D48 -2.86487 0.00104 -0.00198 0.00040 -0.00158 -2.86645 D49 -0.21786 -0.00057 0.00436 -0.00188 0.00250 -0.21536 D50 2.89781 -0.00108 0.00186 -0.00203 -0.00016 2.89765 D51 -3.12987 0.00028 0.00347 -0.00038 0.00310 -3.12677 D52 -0.01420 -0.00023 0.00097 -0.00053 0.00044 -0.01376 D53 -2.89510 0.00005 -0.00083 0.00183 0.00101 -2.89409 D54 0.27477 0.00002 -0.00181 0.00203 0.00023 0.27500 D55 -0.01382 0.00011 0.00085 0.00007 0.00092 -0.01290 D56 -3.12714 0.00008 -0.00013 0.00027 0.00014 -3.12700 D57 0.03610 0.00025 -0.00236 0.00076 -0.00161 0.03449 D58 -3.04687 0.00057 0.00908 0.00122 0.01035 -3.03652 D59 -3.13194 -0.00026 -0.00495 0.00063 -0.00433 -3.13628 D60 0.06827 0.00005 0.00649 0.00108 0.00762 0.07589 D61 2.95958 -0.00005 0.00178 -0.00021 0.00156 2.96114 D62 -0.04388 -0.00018 0.00284 -0.00069 0.00215 -0.04173 D63 -0.26182 -0.00025 -0.01350 -0.00067 -0.01414 -0.27596 D64 3.01790 -0.00038 -0.01244 -0.00115 -0.01355 3.00435 D65 0.94362 0.00002 -0.00220 -0.00109 -0.00329 0.94034 D66 -2.27637 -0.00003 -0.00259 0.00036 -0.00223 -2.27859 D67 -2.11285 0.00029 0.01417 -0.00058 0.01359 -2.09926 D68 0.95034 0.00024 0.01378 0.00087 0.01465 0.96499 D69 -1.99225 -0.00004 -0.00684 -0.00181 -0.00865 -2.00090 D70 -0.04342 0.00004 -0.00809 -0.00068 -0.00877 -0.05219 D71 1.94974 0.00012 -0.00888 -0.00185 -0.01072 1.93902 D72 1.14980 0.00002 0.01279 -0.00163 0.01115 1.16094 D73 3.09863 0.00010 0.01154 -0.00050 0.01103 3.10966 D74 -1.19139 0.00018 0.01074 -0.00167 0.00907 -1.18232 D75 -0.03656 -0.00006 0.00184 -0.00015 0.00169 -0.03487 D76 -3.13797 -0.00012 0.00198 -0.00065 0.00133 -3.13664 D77 2.95417 0.00009 0.00068 0.00037 0.00104 2.95521 D78 -0.14724 0.00003 0.00082 -0.00014 0.00068 -0.14656 D79 0.03576 0.00005 -0.00228 0.00037 -0.00192 0.03384 D80 -3.13411 0.00007 -0.00130 0.00016 -0.00115 -3.13526 D81 -2.98560 -0.00007 -0.00133 -0.00013 -0.00146 -2.98706 D82 0.12771 -0.00005 -0.00035 -0.00034 -0.00069 0.12702 D83 -3.06189 0.00003 -0.00023 0.00094 0.00071 -3.06118 D84 0.08790 -0.00001 -0.00098 0.00051 -0.00046 0.08744 D85 0.11576 -0.00003 -0.00010 0.00048 0.00038 0.11613 D86 -3.01763 -0.00006 -0.00085 0.00005 -0.00080 -3.01843 D87 -3.09450 -0.00001 0.00091 -0.00043 0.00048 -3.09402 D88 0.01549 -0.00002 0.00061 -0.00041 0.00020 0.01569 D89 0.05575 -0.00004 0.00012 -0.00088 -0.00076 0.05499 D90 -3.11745 -0.00005 -0.00018 -0.00086 -0.00104 -3.11849 D91 -2.97976 -0.00011 0.00198 -0.00223 -0.00024 -2.98000 D92 -0.48294 -0.00000 0.00177 -0.00007 0.00169 -0.48124 D93 0.19213 -0.00009 0.00227 -0.00225 0.00003 0.19215 D94 2.68895 0.00001 0.00206 -0.00009 0.00196 2.69092 D95 -0.05516 0.00000 0.00001 -0.00010 -0.00009 -0.05525 D96 3.05406 -0.00001 -0.00030 -0.00008 -0.00038 3.05368 D97 3.09156 0.00006 0.00106 0.00022 0.00127 3.09283 D98 -0.01603 0.00003 -0.00012 0.00046 0.00034 -0.01569 D99 0.77892 0.00027 0.00126 -0.00137 -0.00011 0.77881 D100 2.89137 0.00025 0.00155 -0.00158 -0.00003 2.89135 D101 -1.24016 0.00031 0.00295 -0.00166 0.00129 -1.23887 D102 -1.20468 0.00001 0.00364 -0.00085 0.00279 -1.20189 D103 0.90778 -0.00001 0.00393 -0.00106 0.00287 0.91065 D104 3.05943 0.00005 0.00533 -0.00114 0.00419 3.06361 D105 2.97511 0.00022 0.00043 -0.00032 0.00011 2.97523 D106 -1.19562 0.00020 0.00072 -0.00053 0.00019 -1.19542 D107 0.95603 0.00026 0.00212 -0.00061 0.00151 0.95754 D108 -1.95156 0.00021 -0.01528 -0.00065 -0.01593 -1.96749 D109 0.17907 0.00000 -0.01652 -0.00154 -0.01806 0.16101 D110 2.27722 0.00007 -0.01518 -0.00173 -0.01691 2.26032 D111 1.70229 0.00025 0.00806 0.00311 0.01117 1.71346 D112 -0.60736 0.00040 0.00933 0.00239 0.01172 -0.59564 D113 -2.52641 0.00012 0.00893 0.00257 0.01150 -2.51492 D114 0.34989 0.00000 0.01702 0.00120 0.01822 0.36811 D115 2.43391 -0.00003 0.01909 0.00086 0.01995 2.45386 D116 -1.82874 -0.00001 0.01777 0.00143 0.01920 -1.80954 D117 -3.06185 0.00013 0.01709 0.00098 0.01808 -3.04377 D118 -0.97783 0.00010 0.01917 0.00064 0.01981 -0.95802 D119 1.04271 0.00012 0.01785 0.00121 0.01906 1.06177 D120 -2.54888 0.00006 0.01781 -0.00196 0.01584 -2.53304 D121 -0.50057 0.00004 0.01685 -0.00061 0.01624 -0.48433 D122 1.56360 0.00007 0.01707 -0.00145 0.01563 1.57923 D123 -0.49695 0.00000 0.01973 -0.00174 0.01799 -0.47896 D124 1.55136 -0.00002 0.01877 -0.00038 0.01839 1.56975 D125 -2.66765 0.00000 0.01900 -0.00122 0.01778 -2.64988 D126 1.53039 0.00002 0.01922 -0.00140 0.01782 1.54821 D127 -2.70448 -0.00001 0.01826 -0.00004 0.01822 -2.68626 D128 -0.64031 0.00002 0.01849 -0.00089 0.01760 -0.62271 D129 -2.94223 0.00001 0.00091 -0.00246 -0.00156 -2.94378 D130 -0.87012 0.00001 -0.00000 -0.00147 -0.00147 -0.87159 D131 1.19336 0.00002 0.00057 -0.00243 -0.00186 1.19151 D132 0.46462 -0.00007 0.00078 -0.00213 -0.00135 0.46327 D133 2.53673 -0.00007 -0.00013 -0.00114 -0.00127 2.53546 D134 -1.68297 -0.00006 0.00044 -0.00210 -0.00165 -1.68463 D135 -3.04670 -0.00012 -0.00461 -0.00119 -0.00579 -3.05250 D136 -1.02719 -0.00007 -0.00614 0.00023 -0.00590 -1.03309 D137 1.01465 -0.00018 -0.00595 -0.00112 -0.00707 1.00758 D138 0.17107 -0.00006 -0.00453 -0.00247 -0.00700 0.16406 D139 2.19058 -0.00001 -0.00606 -0.00105 -0.00711 2.18348 D140 -2.05076 -0.00012 -0.00588 -0.00240 -0.00828 -2.05904 D141 -1.33971 -0.00009 0.00236 0.00011 0.00248 -1.33723 D142 0.65630 -0.00018 0.00196 -0.00005 0.00190 0.65820 D143 3.03105 -0.00003 0.00217 0.00016 0.00232 3.03337 D144 1.30450 0.00002 0.00151 0.00040 0.00191 1.30642 D145 -2.90678 0.00004 0.00181 0.00042 0.00223 -2.90455 D146 -0.81469 0.00002 0.00177 0.00010 0.00187 -0.81282 D147 0.86288 0.00001 -0.01490 -0.00031 -0.01521 0.84767 D148 2.95278 -0.00002 -0.01458 -0.00056 -0.01515 2.93763 D149 -1.25432 -0.00004 -0.01494 -0.00062 -0.01556 -1.26988 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.055427 0.001800 NO RMS Displacement 0.012249 0.001200 NO Predicted change in Energy=-2.739532D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:23:13 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.126499 14.385317 -1.395929 2 8 0 21.069275 14.168624 -2.525433 3 8 0 20.209267 13.683867 -0.047525 4 8 0 20.064487 16.019254 -0.999144 5 6 0 20.768420 17.024922 -1.737956 6 1 0 20.893759 16.705928 -2.776602 7 1 0 21.758626 17.170540 -1.289686 8 6 0 20.051646 18.370695 -1.668821 9 1 0 20.639786 19.075985 -2.272377 10 8 0 18.698219 18.302050 -2.250481 11 6 0 17.810771 19.098163 -1.507692 12 1 0 17.109348 19.605237 -2.172923 13 7 0 16.983241 18.192214 -0.616076 14 6 0 17.453416 16.982076 -0.223908 15 1 0 18.327208 16.518010 -0.665289 16 7 0 16.746654 16.466211 0.768800 17 6 0 15.725987 17.369208 1.016212 18 6 0 14.560830 17.261000 1.826473 19 8 0 14.156480 16.301440 2.492222 20 7 0 13.803767 18.455843 1.758245 21 1 0 12.995950 18.473793 2.371576 22 6 0 14.083497 19.533829 0.943170 23 7 0 13.268784 20.625326 1.057450 24 1 0 13.413593 21.330221 0.346483 25 1 0 12.312553 20.506238 1.362042 26 7 0 15.097792 19.566998 0.107136 27 6 0 15.883971 18.469213 0.169087 28 6 0 19.789747 18.980814 -0.282474 29 1 0 19.353455 18.213832 0.356516 30 6 0 18.676283 19.986464 -0.615139 31 1 0 18.155484 20.368456 0.265636 32 1 0 19.069971 20.830266 -1.193661 33 8 0 20.904431 19.505429 0.372322 34 78 0 17.483229 14.718138 1.577756 35 7 0 19.354324 15.538374 1.935501 36 7 0 15.530556 13.932240 1.361708 37 7 0 18.475936 12.904946 1.881826 38 1 0 17.921466 12.064198 1.722529 39 1 0 19.199655 12.986818 1.109218 40 1 0 18.946724 12.793777 2.780757 41 1 0 15.373203 13.043619 1.836580 42 1 0 14.900534 14.636255 1.784251 43 1 0 15.279918 13.810317 0.379362 44 1 0 19.485846 16.587627 2.001108 45 1 0 19.709190 15.205609 2.834316 46 1 0 19.987530 15.171442 1.203969 47 15 0 21.348814 18.637554 1.772040 48 8 0 22.463678 17.706268 1.421139 49 8 0 20.048238 18.133007 2.385937 50 8 0 21.835823 19.897070 2.686780 51 6 0 23.109733 20.477772 2.410495 52 1 0 23.071075 21.087653 1.498452 53 1 0 23.356940 21.120963 3.260188 54 1 0 23.875794 19.704825 2.292838 55 8 0 18.550202 14.160522 -1.863117 56 6 0 18.206939 14.533602 -3.200902 57 1 0 18.925868 14.120681 -3.914255 58 1 0 17.209935 14.129488 -3.402173 59 1 0 18.179547 15.626288 -3.309299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033796 0.0915873 0.0691238 Leave Link 202 at Mon Dec 8 20:23:13 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4938.7523139921 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:23:13 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= 19306 NPrTT= 120500 LenC2= 16213 LenP2D= 54239. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.60D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 566 566 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:23:14 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:23:14 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.005565 0.003942 -0.007452 Rot= 1.000000 -0.000081 0.000038 0.000065 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30600880823 Leave Link 401 at Mon Dec 8 20:23:16 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51806394143 DIIS: error= 5.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51806394143 IErMin= 1 ErrMin= 5.94D-04 ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.87D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.284 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=3.16D-03 OVMax= 3.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.39D-05 CP: 1.00D+00 E= -2465.51867887214 Delta-E= -0.000614930718 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51867887214 IErMin= 2 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-06 BMatP= 3.87D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.105D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=5.54D-04 DE=-6.15D-04 OVMax= 9.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.07D+00 E= -2465.51867751736 Delta-E= 0.000001354786 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51867887214 IErMin= 2 ErrMin= 6.67D-05 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 6.58D-06 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: -0.412D-01 0.650D+00 0.391D+00 Coeff-En: 0.000D+00 0.548D+00 0.452D+00 Coeff: -0.186D-01 0.594D+00 0.425D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=5.05D-04 DE= 1.35D-06 OVMax= 8.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 1.00D+00 1.08D+00 3.97D-01 E= -2465.51868676676 Delta-E= -0.000009249405 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51868676676 IErMin= 4 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 6.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.140D+00 0.255D+00 0.616D+00 Coeff: -0.109D-01 0.140D+00 0.255D+00 0.616D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.47D-04 DE=-9.25D-06 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.08D+00 5.27D-01 7.28D-01 E= -2465.51868774121 Delta-E= -0.000000974444 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51868774121 IErMin= 5 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.314D-01 0.115D+00 0.348D+00 0.509D+00 Coeff: -0.315D-02 0.314D-01 0.115D+00 0.348D+00 0.509D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=3.48D-05 DE=-9.74D-07 OVMax= 5.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 1.08D+00 5.33D-01 7.80D-01 6.88D-01 E= -2465.51868779830 Delta-E= -0.000000057098 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51868779830 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 7.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.712D-02 0.234D-01 0.991D-01 0.293D+00 0.592D+00 Coeff: 0.209D-04-0.712D-02 0.234D-01 0.991D-01 0.293D+00 0.592D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=1.46D-05 DE=-5.71D-08 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.08D+00 5.37D-01 7.95D-01 7.46D-01 CP: 7.16D-01 E= -2465.51868780595 Delta-E= -0.000000007645 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51868780595 IErMin= 7 ErrMin= 5.97D-07 ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 9.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.668D-02 0.221D-02 0.215D-01 0.107D+00 0.297D+00 Coeff-Com: 0.579D+00 Coeff: 0.272D-03-0.668D-02 0.221D-02 0.215D-01 0.107D+00 0.297D+00 Coeff: 0.579D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.13D-08 MaxDP=7.93D-06 DE=-7.65D-09 OVMax= 7.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.44D-08 CP: 1.00D+00 1.08D+00 5.38D-01 7.98D-01 7.66D-01 CP: 7.90D-01 8.41D-01 E= -2465.51868780660 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51868780660 IErMin= 8 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.331D-02-0.166D-02 0.602D-03 0.284D-01 0.108D+00 Coeff-Com: 0.360D+00 0.508D+00 Coeff: 0.169D-03-0.331D-02-0.166D-02 0.602D-03 0.284D-01 0.108D+00 Coeff: 0.360D+00 0.508D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.44D-06 DE=-6.46D-10 OVMax= 4.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.08D+00 5.38D-01 7.99D-01 7.74D-01 CP: 8.04D-01 9.37D-01 7.92D-01 E= -2465.51868780651 Delta-E= 0.000000000081 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.51868780660 IErMin= 9 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-04-0.234D-04-0.155D-02-0.561D-02-0.131D-01-0.199D-01 Coeff-Com: 0.475D-01 0.295D+00 0.698D+00 Coeff: 0.242D-04-0.234D-04-0.155D-02-0.561D-02-0.131D-01-0.199D-01 Coeff: 0.475D-01 0.295D+00 0.698D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.77D-06 DE= 8.09D-11 OVMax= 2.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 1.08D+00 5.38D-01 8.01D-01 7.76D-01 CP: 8.18D-01 9.89D-01 9.43D-01 8.24D-01 E= -2465.51868780660 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51868780660 IErMin=10 ErrMin= 4.10D-08 ErrMax= 4.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-05 0.399D-03-0.712D-03-0.339D-02-0.111D-01-0.247D-01 Coeff-Com: -0.154D-01 0.116D+00 0.416D+00 0.523D+00 Coeff: -0.542D-05 0.399D-03-0.712D-03-0.339D-02-0.111D-01-0.247D-01 Coeff: -0.154D-01 0.116D+00 0.416D+00 0.523D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=6.59D-07 DE=-8.37D-11 OVMax= 7.54D-07 SCF Done: E(RB3LYP) = -2465.51868781 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0386 KE= 2.373853949900D+03 PE=-1.564756155379D+04 EE= 5.869436602090D+03 Leave Link 502 at Mon Dec 8 20:23:47 2025, MaxMem= 4026531840 cpu: 757.0 elap: 31.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:23:47 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= 19306 NPrTT= 120500 LenC2= 16213 LenP2D= 54239. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:23:48 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:23:48 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:23:58 2025, MaxMem= 4026531840 cpu: 251.9 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.21705702D+00-2.04372935D-02 7.45507305D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000877550 0.000682730 0.000254417 2 8 -0.000037635 -0.000030564 0.000046545 3 8 0.000372146 0.000113479 -0.000402814 4 8 0.000324214 -0.000423256 -0.000136765 5 6 -0.000002001 0.000111608 0.000305149 6 1 -0.000084801 -0.000011693 -0.000039746 7 1 0.000023912 -0.000000954 0.000041610 8 6 -0.000228162 -0.000871007 -0.000568302 9 1 0.000086925 0.000033330 0.000000686 10 8 -0.000202408 -0.000309550 -0.000454615 11 6 0.000525399 0.000663720 0.001770871 12 1 0.000100757 0.000081433 0.000014730 13 7 -0.001024139 -0.000322397 -0.001719704 14 6 -0.000510685 -0.000372040 -0.000012371 15 1 -0.000241227 -0.000113936 0.000131585 16 7 0.000086438 -0.000127592 -0.000362247 17 6 0.000205023 0.000108488 0.000228478 18 6 -0.000101908 -0.000069044 -0.000125184 19 8 0.000029139 -0.000000162 0.000002225 20 7 0.000047201 -0.000065682 0.000036226 21 1 0.000029272 0.000050175 0.000011265 22 6 -0.000060270 0.000340204 0.000039382 23 7 -0.000102180 -0.000243661 -0.000116723 24 1 0.000096334 -0.000016643 0.000107758 25 1 0.000075440 0.000014248 -0.000024964 26 7 -0.000078194 -0.000031208 -0.000075304 27 6 0.000195855 0.000133093 0.000253034 28 6 -0.000275600 0.000257948 -0.001096602 29 1 0.000091627 0.000112181 0.000002675 30 6 0.000611850 0.000348969 0.001074398 31 1 -0.000076588 0.000001397 0.000028099 32 1 -0.000003716 -0.000030881 -0.000024673 33 8 0.000005099 -0.000094101 0.000192395 34 78 0.000156276 0.000157948 0.000670455 35 7 0.000208449 0.000139768 -0.000212977 36 7 -0.000096425 -0.000051904 -0.000079039 37 7 -0.000644028 -0.000109200 -0.000107993 38 1 -0.000017916 -0.000013987 0.000059450 39 1 0.000097825 -0.000062177 0.000054051 40 1 0.000050087 0.000088025 0.000065969 41 1 0.000004354 0.000037769 -0.000007958 42 1 0.000061239 -0.000058443 0.000019724 43 1 0.000005514 -0.000011647 0.000009718 44 1 0.000112024 -0.000063943 0.000077176 45 1 0.000038182 0.000054338 0.000045561 46 1 -0.000123981 0.000207172 0.000321381 47 15 -0.000337741 0.000001955 -0.000022359 48 8 0.000190241 0.000011786 0.000013840 49 8 0.000018422 -0.000077539 -0.000050152 50 8 -0.000192336 0.000135378 -0.000189751 51 6 0.000156470 -0.000115820 -0.000054253 52 1 -0.000112072 -0.000054830 0.000091496 53 1 0.000089869 0.000009958 0.000012576 54 1 -0.000018040 0.000013502 0.000051468 55 8 -0.000437204 -0.000224930 -0.000192344 56 6 0.000060654 0.000159787 0.000083486 57 1 -0.000013276 -0.000027581 -0.000050112 58 1 -0.000000988 -0.000007643 -0.000008850 59 1 -0.000010268 -0.000056377 0.000017925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770871 RMS 0.000316051 Leave Link 716 at Mon Dec 8 20:23:59 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 0.004016690 RMS 0.000611361 Search for a local minimum. Step number 103 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61136D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 DE= -3.37D-05 DEPred=-2.74D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.3995D+00 3.1735D-01 Trust test= 1.23D+00 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 ITU= 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 1 Eigenvalues --- 0.00111 0.00124 0.00243 0.00256 0.00299 Eigenvalues --- 0.00406 0.00699 0.00815 0.00969 0.01089 Eigenvalues --- 0.01377 0.01532 0.01588 0.01706 0.01752 Eigenvalues --- 0.01851 0.01913 0.01978 0.02122 0.02228 Eigenvalues --- 0.02234 0.02428 0.02621 0.02756 0.03024 Eigenvalues --- 0.03061 0.03268 0.03436 0.03530 0.03675 Eigenvalues --- 0.03849 0.04035 0.04129 0.04368 0.04438 Eigenvalues --- 0.05068 0.05155 0.05325 0.05675 0.05914 Eigenvalues --- 0.06023 0.06146 0.06349 0.06572 0.06983 Eigenvalues --- 0.07222 0.07491 0.08127 0.09101 0.09165 Eigenvalues --- 0.09898 0.09938 0.10286 0.10498 0.10994 Eigenvalues --- 0.11215 0.11723 0.12070 0.12232 0.12528 Eigenvalues --- 0.13201 0.13909 0.14540 0.14585 0.15072 Eigenvalues --- 0.15358 0.15551 0.15716 0.15744 0.15773 Eigenvalues --- 0.15885 0.15901 0.15967 0.15993 0.16024 Eigenvalues --- 0.16126 0.16183 0.16275 0.16424 0.16471 Eigenvalues --- 0.16593 0.17014 0.17034 0.17414 0.17729 Eigenvalues --- 0.18199 0.18973 0.19352 0.20355 0.21013 Eigenvalues --- 0.21687 0.21933 0.22104 0.23069 0.23600 Eigenvalues --- 0.24240 0.24330 0.24717 0.24895 0.24987 Eigenvalues --- 0.25216 0.26269 0.26469 0.26860 0.27046 Eigenvalues --- 0.28095 0.28981 0.30021 0.30934 0.31541 Eigenvalues --- 0.32098 0.32837 0.33372 0.33647 0.34130 Eigenvalues --- 0.34167 0.34240 0.34297 0.34328 0.34400 Eigenvalues --- 0.34440 0.34466 0.34541 0.34634 0.34711 Eigenvalues --- 0.35214 0.35362 0.35541 0.35855 0.36261 Eigenvalues --- 0.36821 0.37076 0.38221 0.39768 0.41669 Eigenvalues --- 0.42245 0.42748 0.42773 0.43199 0.43316 Eigenvalues --- 0.43465 0.43536 0.43813 0.43874 0.43972 Eigenvalues --- 0.44303 0.44745 0.45498 0.46767 0.47070 Eigenvalues --- 0.49047 0.49555 0.50707 0.51311 0.53322 Eigenvalues --- 0.55002 0.56453 0.58143 0.60903 0.62910 Eigenvalues --- 0.65284 0.66848 0.67391 0.70692 0.80663 Eigenvalues --- 0.89957 1.07686 1.86787 2.34559 4.48912 Eigenvalues --- 26.41995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 RFO step: Lambda=-2.12922596D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -3.37D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3013215357D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.56D-06 Info= 0 Equed=N FErr= 3.92D-12 BErr= 6.42D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.13444 0.41022 -0.31685 -0.25049 -0.00566 RFO-DIIS coefs: 0.02833 Iteration 1 RMS(Cart)= 0.00597599 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 ITry= 1 IFail=0 DXMaxC= 3.01D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81027 -0.00006 0.00008 -0.00004 0.00004 2.81031 R2 2.87653 -0.00039 -0.00048 0.00015 -0.00032 2.87621 R3 3.17959 -0.00050 0.00110 -0.00076 0.00034 3.17993 R4 3.13576 0.00045 0.00013 0.00044 0.00057 3.13632 R5 2.70748 -0.00088 0.00008 -0.00017 -0.00009 2.70739 R6 2.06686 0.00003 -0.00008 0.00010 0.00001 2.06687 R7 2.07238 0.00004 0.00006 0.00002 0.00007 2.07246 R8 2.88432 0.00026 -0.00015 -0.00001 -0.00016 2.88416 R9 2.07665 0.00007 0.00001 0.00009 0.00010 2.07676 R10 2.78682 0.00057 -0.00051 -0.00018 -0.00069 2.78613 R11 2.90477 0.00050 -0.00070 0.00077 0.00007 2.90484 R12 2.65444 0.00100 -0.00077 0.00076 -0.00001 2.65443 R13 2.06288 -0.00004 0.00002 -0.00006 -0.00004 2.06284 R14 2.86624 0.00064 0.00111 -0.00057 0.00054 2.86678 R15 2.88754 0.00005 -0.00030 0.00025 -0.00005 2.88749 R16 2.56286 0.00102 -0.00026 0.00018 -0.00008 2.56278 R17 2.60591 -0.00004 -0.00011 0.00006 -0.00006 2.60585 R18 2.04727 -0.00020 -0.00010 -0.00010 -0.00021 2.04706 R19 2.50066 0.00095 0.00040 -0.00054 -0.00014 2.50052 R20 2.61737 -0.00051 -0.00005 -0.00005 -0.00009 2.61728 R21 3.89701 0.00004 -0.00024 0.00008 -0.00016 3.89685 R22 2.68967 0.00002 -0.00001 0.00001 -0.00000 2.68967 R23 2.64061 -0.00072 -0.00015 0.00025 0.00009 2.64070 R24 2.33553 -0.00001 -0.00004 -0.00006 -0.00010 2.33543 R25 2.67611 -0.00007 0.00003 0.00002 0.00005 2.67617 R26 1.91699 -0.00002 0.00001 -0.00002 -0.00001 1.91698 R27 2.60799 -0.00007 -0.00009 0.00011 0.00002 2.60801 R28 2.58291 -0.00024 0.00010 -0.00040 -0.00030 2.58260 R29 2.48472 -0.00007 -0.00000 0.00002 0.00002 2.48474 R30 1.91163 -0.00007 0.00003 -0.00012 -0.00008 1.91155 R31 1.90978 -0.00008 0.00004 -0.00015 -0.00011 1.90967 R32 2.55431 0.00011 -0.00000 0.00001 0.00001 2.55432 R33 2.05878 -0.00011 0.00005 -0.00013 -0.00008 2.05870 R34 2.90416 -0.00030 0.00086 -0.00089 -0.00003 2.90413 R35 2.63649 -0.00020 -0.00035 -0.00008 -0.00044 2.63605 R36 2.06397 0.00006 -0.00018 0.00013 -0.00005 2.06392 R37 2.07154 -0.00001 0.00005 -0.00002 0.00003 2.07157 R38 3.22357 -0.00014 0.00155 -0.00025 0.00131 3.22488 R39 3.91942 0.00039 -0.00082 0.00071 -0.00011 3.91931 R40 3.99857 0.00006 -0.00012 -0.00003 -0.00015 3.99842 R41 3.94839 -0.00015 0.00078 -0.00076 0.00002 3.94842 R42 2.00216 -0.00004 0.00037 -0.00011 0.00026 2.00242 R43 1.93134 0.00004 -0.00008 0.00006 -0.00001 1.93133 R44 1.95541 -0.00038 0.00014 -0.00041 -0.00027 1.95514 R45 1.92707 -0.00004 -0.00001 -0.00004 -0.00005 1.92702 R46 1.95576 -0.00007 -0.00003 -0.00009 -0.00013 1.95563 R47 1.92964 -0.00001 0.00001 -0.00000 0.00001 1.92965 R48 1.92684 0.00001 -0.00002 -0.00002 -0.00004 1.92680 R49 2.00649 0.00002 -0.00064 0.00016 -0.00047 2.00602 R50 1.92907 0.00007 -0.00010 0.00013 0.00003 1.92911 R51 2.82408 0.00013 -0.00021 0.00006 -0.00015 2.82393 R52 2.88017 -0.00001 0.00000 -0.00016 -0.00016 2.88000 R53 3.08223 -0.00008 -0.00073 0.00010 -0.00062 3.08160 R54 2.69668 0.00003 -0.00019 0.00019 0.00000 2.69668 R55 2.07463 -0.00010 0.00008 -0.00017 -0.00009 2.07455 R56 2.06731 0.00004 -0.00007 0.00006 -0.00001 2.06731 R57 2.06849 -0.00003 0.00006 -0.00005 0.00001 2.06850 R58 2.70349 -0.00003 0.00010 -0.00009 0.00001 2.70350 R59 2.06684 0.00003 -0.00007 0.00005 -0.00002 2.06682 R60 2.06822 0.00001 0.00003 0.00004 0.00007 2.06829 R61 2.07566 -0.00006 0.00003 -0.00006 -0.00003 2.07563 A1 2.17875 -0.00028 0.00044 0.00006 0.00050 2.17924 A2 1.92194 -0.00015 -0.00010 0.00000 -0.00010 1.92185 A3 1.94834 -0.00002 -0.00027 -0.00002 -0.00028 1.94806 A4 1.81378 0.00010 -0.00124 0.00034 -0.00091 1.81288 A5 1.81175 0.00027 0.00090 -0.00026 0.00064 1.81238 A6 1.73446 0.00021 0.00021 -0.00016 0.00005 1.73452 A7 2.14352 -0.00311 -0.00080 0.00033 -0.00047 2.14305 A8 1.91907 -0.00127 0.00033 -0.00024 0.00009 1.91916 A9 1.90292 -0.00124 -0.00126 0.00051 -0.00075 1.90217 A10 1.94422 0.00402 0.00046 0.00010 0.00055 1.94477 A11 1.90014 0.00040 -0.00027 -0.00004 -0.00031 1.89983 A12 1.93263 -0.00092 0.00106 -0.00027 0.00079 1.93342 A13 1.86339 -0.00105 -0.00040 -0.00003 -0.00043 1.86296 A14 1.86468 -0.00126 0.00026 -0.00024 0.00002 1.86470 A15 1.95204 0.00130 0.00082 0.00013 0.00095 1.95299 A16 2.06103 0.00068 -0.00195 0.00017 -0.00177 2.05926 A17 1.88013 -0.00010 -0.00027 0.00043 0.00016 1.88029 A18 1.90900 0.00011 0.00130 -0.00049 0.00081 1.90981 A19 1.79039 -0.00074 -0.00005 0.00004 -0.00001 1.79039 A20 1.92290 0.00049 -0.00004 0.00001 -0.00003 1.92287 A21 1.92514 -0.00042 0.00022 -0.00024 -0.00001 1.92512 A22 1.89339 0.00220 -0.00004 0.00006 0.00001 1.89340 A23 1.85512 -0.00057 0.00046 -0.00023 0.00023 1.85535 A24 1.85992 -0.00125 -0.00059 0.00025 -0.00034 1.85957 A25 2.03743 0.00044 0.00040 -0.00048 -0.00008 2.03734 A26 1.88904 -0.00018 -0.00049 0.00070 0.00021 1.88925 A27 2.11041 0.00354 0.00094 -0.00058 0.00036 2.11077 A28 2.27792 -0.00335 -0.00105 0.00065 -0.00041 2.27751 A29 1.86602 -0.00029 0.00020 -0.00016 0.00004 1.86606 A30 2.14603 0.00049 -0.00025 0.00057 0.00031 2.14634 A31 1.96017 -0.00059 -0.00020 0.00007 -0.00012 1.96005 A32 2.17660 0.00008 0.00042 -0.00061 -0.00020 2.17640 A33 1.84775 0.00019 0.00002 0.00027 0.00027 1.84802 A34 2.01968 0.00208 0.00090 0.00039 0.00124 2.02092 A35 2.41250 -0.00229 -0.00128 -0.00063 -0.00194 2.41056 A36 2.28548 -0.00025 -0.00003 0.00030 0.00026 2.28575 A37 1.89823 0.00016 0.00001 -0.00024 -0.00022 1.89802 A38 2.09153 0.00010 0.00002 -0.00011 -0.00009 2.09144 A39 2.25687 -0.00004 0.00002 0.00008 0.00010 2.25697 A40 1.92417 0.00003 0.00005 -0.00008 -0.00003 1.92414 A41 2.10148 0.00001 -0.00007 0.00001 -0.00006 2.10142 A42 1.99491 0.00007 -0.00013 0.00006 -0.00007 1.99484 A43 2.18846 -0.00007 -0.00003 0.00014 0.00010 2.18857 A44 2.09979 0.00000 0.00016 -0.00019 -0.00003 2.09976 A45 2.04156 0.00003 0.00008 -0.00000 0.00008 2.04164 A46 2.15506 -0.00012 0.00003 -0.00008 -0.00005 2.15500 A47 2.08614 0.00008 -0.00011 0.00010 -0.00002 2.08612 A48 1.99585 -0.00003 0.00045 0.00018 0.00063 1.99648 A49 2.08874 0.00004 0.00025 0.00054 0.00078 2.08952 A50 2.01461 0.00004 0.00031 0.00059 0.00089 2.01549 A51 1.98127 0.00012 -0.00001 -0.00006 -0.00007 1.98120 A52 1.85165 0.00052 0.00002 0.00006 0.00008 1.85173 A53 2.21517 -0.00046 -0.00004 -0.00017 -0.00021 2.21496 A54 2.21601 -0.00006 0.00003 0.00011 0.00014 2.21615 A55 1.89419 0.00016 -0.00090 -0.00012 -0.00102 1.89316 A56 1.75987 0.00032 0.00005 0.00007 0.00012 1.75999 A57 2.02240 -0.00007 -0.00062 0.00063 0.00000 2.02241 A58 1.87286 0.00052 -0.00049 0.00015 -0.00034 1.87252 A59 1.88536 -0.00016 0.00101 -0.00042 0.00059 1.88596 A60 2.02017 -0.00067 0.00078 -0.00029 0.00049 2.02066 A61 1.72786 0.00030 -0.00079 0.00046 -0.00033 1.72753 A62 1.98699 -0.00046 0.00054 -0.00057 -0.00003 1.98696 A63 1.92052 0.00022 -0.00020 0.00020 0.00000 1.92052 A64 1.98207 0.00076 -0.00016 0.00013 -0.00003 1.98204 A65 1.93664 -0.00093 -0.00010 0.00005 -0.00005 1.93659 A66 1.90458 0.00008 0.00057 -0.00021 0.00037 1.90495 A67 1.98442 -0.00071 0.00059 -0.00001 0.00058 1.98500 A68 1.62548 0.00015 -0.00070 0.00023 -0.00047 1.62501 A69 1.51594 -0.00023 -0.00005 0.00010 0.00006 1.51600 A70 1.46004 0.00063 0.00031 0.00034 0.00065 1.46069 A71 1.70217 -0.00053 0.00045 -0.00086 -0.00040 1.70177 A72 2.11101 0.00013 -0.00117 0.00027 -0.00089 2.11011 A73 1.91364 0.00001 0.00102 0.00004 0.00106 1.91470 A74 1.86489 0.00014 -0.00003 0.00046 0.00043 1.86532 A75 1.79762 -0.00009 0.00072 -0.00043 0.00029 1.79792 A76 1.89546 -0.00015 0.00020 -0.00029 -0.00010 1.89536 A77 1.86899 -0.00008 -0.00074 -0.00013 -0.00087 1.86812 A78 2.00259 -0.00001 0.00023 0.00037 0.00060 2.00319 A79 1.84153 -0.00002 -0.00023 -0.00003 -0.00026 1.84127 A80 1.94882 0.00001 -0.00023 -0.00043 -0.00066 1.94816 A81 1.88463 0.00001 -0.00021 0.00011 -0.00010 1.88454 A82 1.88185 -0.00002 0.00016 -0.00001 0.00015 1.88200 A83 1.90136 0.00003 0.00029 -0.00000 0.00028 1.90164 A84 2.02023 0.00006 -0.00024 0.00082 0.00058 2.02080 A85 1.72241 0.00012 -0.00111 0.00043 -0.00067 1.72173 A86 2.02837 -0.00010 0.00090 -0.00094 -0.00004 2.02834 A87 1.89711 -0.00005 0.00014 0.00038 0.00052 1.89763 A88 1.87399 0.00008 -0.00013 0.00002 -0.00011 1.87387 A89 1.91220 -0.00013 0.00039 -0.00070 -0.00031 1.91190 A90 1.89517 0.00010 -0.00052 0.00013 -0.00039 1.89479 A91 1.85108 -0.00003 0.00009 0.00006 0.00015 1.85123 A92 1.71640 -0.00010 0.00044 -0.00013 0.00031 1.71671 A93 2.12336 0.00001 -0.00007 0.00032 0.00025 2.12361 A94 1.97160 -0.00014 0.00037 -0.00040 -0.00002 1.97157 A95 1.85932 0.00013 -0.00022 -0.00005 -0.00027 1.85905 A96 2.06259 -0.00029 0.00058 -0.00121 -0.00063 2.06196 A97 1.93421 -0.00018 0.00019 -0.00042 -0.00023 1.93399 A98 1.86565 0.00013 -0.00012 0.00027 0.00015 1.86580 A99 1.93716 -0.00000 0.00013 -0.00008 0.00005 1.93721 A100 1.90349 0.00002 0.00010 0.00005 0.00015 1.90365 A101 1.90459 0.00009 -0.00019 0.00040 0.00021 1.90480 A102 1.91826 -0.00006 -0.00011 -0.00023 -0.00034 1.91792 A103 2.04415 -0.00006 0.00053 -0.00020 0.00033 2.04448 A104 1.93235 0.00006 -0.00003 0.00013 0.00010 1.93245 A105 1.86947 -0.00001 0.00000 0.00013 0.00013 1.86960 A106 1.93659 -0.00002 -0.00017 -0.00004 -0.00021 1.93639 A107 1.91713 -0.00004 0.00012 -0.00025 -0.00014 1.91699 A108 1.90456 0.00001 0.00014 0.00009 0.00023 1.90479 A109 1.90334 -0.00001 -0.00007 -0.00006 -0.00013 1.90321 A110 3.21811 -0.00076 0.00041 -0.00076 -0.00034 3.21776 A111 3.16221 0.00010 0.00076 -0.00051 0.00025 3.16246 A112 2.87613 0.00019 0.00036 -0.00057 -0.00021 2.87592 A113 3.06662 -0.00012 -0.00006 0.00079 0.00072 3.06734 D1 0.06909 -0.00021 0.00594 0.00006 0.00599 0.07509 D2 2.44013 -0.00061 0.00546 0.00039 0.00586 2.44599 D3 -1.97791 -0.00023 0.00617 0.00015 0.00632 -1.97159 D4 -0.58851 -0.00010 0.00755 -0.00084 0.00671 -0.58180 D5 -2.97790 0.00007 0.00642 -0.00068 0.00574 -2.97216 D6 1.43849 -0.00017 0.00745 -0.00093 0.00652 1.44501 D7 0.49182 -0.00036 -0.00717 0.00239 -0.00478 0.48704 D8 -1.59014 0.00067 -0.00627 0.00228 -0.00400 -1.59414 D9 2.64107 0.00034 -0.00528 0.00195 -0.00333 2.63774 D10 -3.12198 -0.00030 -0.00215 -0.00032 -0.00247 -3.12445 D11 -1.06869 -0.00047 -0.00187 0.00013 -0.00175 -1.07044 D12 1.00270 0.00012 -0.00271 0.00041 -0.00230 1.00040 D13 -0.98050 0.00024 -0.00067 -0.00075 -0.00141 -0.98191 D14 1.07279 0.00007 -0.00039 -0.00030 -0.00069 1.07210 D15 -3.13900 0.00066 -0.00123 -0.00001 -0.00124 -3.14024 D16 1.08547 -0.00040 -0.00064 -0.00097 -0.00161 1.08386 D17 3.13876 -0.00057 -0.00036 -0.00052 -0.00088 3.13788 D18 -1.07303 0.00001 -0.00120 -0.00024 -0.00144 -1.07447 D19 2.48866 0.00148 -0.00167 0.00023 -0.00145 2.48722 D20 -1.75052 0.00062 -0.00106 0.00027 -0.00079 -1.75131 D21 0.26281 0.00037 0.00026 -0.00009 0.00018 0.26299 D22 -0.84418 -0.00106 -0.00107 0.00007 -0.00100 -0.84518 D23 -2.80865 -0.00183 -0.00023 -0.00009 -0.00032 -2.80896 D24 1.27962 -0.00118 -0.00088 -0.00014 -0.00102 1.27861 D25 -2.98039 0.00004 -0.00106 0.00068 -0.00038 -2.98077 D26 1.33832 -0.00074 -0.00022 0.00052 0.00030 1.33863 D27 -0.85659 -0.00008 -0.00087 0.00047 -0.00040 -0.85699 D28 1.31047 0.00047 -0.00125 0.00037 -0.00088 1.30959 D29 -0.65400 -0.00031 -0.00041 0.00021 -0.00020 -0.65419 D30 -2.84891 0.00034 -0.00106 0.00016 -0.00090 -2.84981 D31 2.46930 -0.00059 0.00117 -0.00126 -0.00009 2.46921 D32 -1.78281 -0.00105 0.00056 -0.00106 -0.00051 -1.78332 D33 0.24515 -0.00048 0.00021 -0.00035 -0.00014 0.24501 D34 0.44410 0.00077 -0.00166 0.00137 -0.00029 0.44382 D35 -2.98872 0.00038 -0.00117 0.00088 -0.00029 -2.98901 D36 2.51683 0.00075 -0.00174 0.00126 -0.00048 2.51635 D37 -0.91599 0.00036 -0.00125 0.00077 -0.00049 -0.91648 D38 -1.56181 0.00040 -0.00192 0.00125 -0.00067 -1.56249 D39 1.28855 0.00001 -0.00144 0.00076 -0.00068 1.28787 D40 -0.64420 0.00020 -0.00015 0.00028 0.00013 -0.64407 D41 -2.75314 -0.00068 0.00027 0.00011 0.00038 -2.75276 D42 1.38586 -0.00062 -0.00072 0.00064 -0.00009 1.38577 D43 -2.79972 0.00089 -0.00109 0.00111 0.00002 -2.79970 D44 1.37453 0.00002 -0.00067 0.00093 0.00027 1.37479 D45 -0.76966 0.00008 -0.00166 0.00146 -0.00019 -0.76986 D46 1.38668 0.00237 -0.00020 0.00057 0.00037 1.38704 D47 -0.72226 0.00149 0.00022 0.00040 0.00061 -0.72165 D48 -2.86645 0.00155 -0.00077 0.00093 0.00015 -2.86630 D49 -0.21536 -0.00065 0.00169 -0.00164 0.00006 -0.21530 D50 2.89765 -0.00116 0.00039 -0.00058 -0.00019 2.89746 D51 -3.12677 0.00030 0.00154 -0.00140 0.00015 -3.12662 D52 -0.01376 -0.00020 0.00023 -0.00034 -0.00010 -0.01386 D53 -2.89409 -0.00017 -0.00019 0.00083 0.00064 -2.89345 D54 0.27500 -0.00011 -0.00069 0.00082 0.00014 0.27513 D55 -0.01290 0.00007 0.00038 0.00031 0.00069 -0.01221 D56 -3.12700 0.00013 -0.00012 0.00030 0.00018 -3.12681 D57 0.03449 0.00025 -0.00075 0.00022 -0.00053 0.03396 D58 -3.03652 0.00058 0.00413 -0.00004 0.00413 -3.03240 D59 -3.13628 -0.00025 -0.00209 0.00133 -0.00078 -3.13705 D60 0.07589 0.00008 0.00278 0.00107 0.00388 0.07977 D61 2.96114 -0.00010 0.00100 -0.00046 0.00055 2.96169 D62 -0.04173 -0.00021 0.00096 -0.00001 0.00096 -0.04077 D63 -0.27596 -0.00021 -0.00548 -0.00002 -0.00548 -0.28145 D64 3.00435 -0.00032 -0.00552 0.00043 -0.00507 2.99928 D65 0.94034 0.00006 -0.00110 -0.00042 -0.00151 0.93882 D66 -2.27859 -0.00008 -0.00136 0.00046 -0.00089 -2.27949 D67 -2.09926 0.00027 0.00586 -0.00087 0.00498 -2.09428 D68 0.96499 0.00013 0.00559 0.00001 0.00561 0.97060 D69 -2.00090 -0.00002 -0.00319 -0.00152 -0.00472 -2.00561 D70 -0.05219 0.00009 -0.00362 -0.00075 -0.00436 -0.05655 D71 1.93902 0.00021 -0.00382 -0.00157 -0.00540 1.93362 D72 1.16094 -0.00005 0.00530 -0.00275 0.00255 1.16349 D73 3.10966 0.00005 0.00488 -0.00197 0.00290 3.11256 D74 -1.18232 0.00017 0.00467 -0.00280 0.00187 -1.18045 D75 -0.03487 -0.00008 0.00049 0.00045 0.00094 -0.03392 D76 -3.13664 -0.00012 0.00064 -0.00011 0.00053 -3.13610 D77 2.95521 0.00005 0.00053 -0.00004 0.00049 2.95570 D78 -0.14656 0.00000 0.00068 -0.00060 0.00008 -0.14648 D79 0.03384 0.00009 -0.00083 -0.00020 -0.00103 0.03282 D80 -3.13526 0.00003 -0.00033 -0.00020 -0.00053 -3.13579 D81 -2.98706 0.00003 -0.00086 0.00015 -0.00070 -2.98776 D82 0.12702 -0.00004 -0.00036 0.00015 -0.00021 0.12682 D83 -3.06118 0.00002 -0.00060 0.00106 0.00046 -3.06073 D84 0.08744 0.00000 -0.00070 0.00068 -0.00002 0.08742 D85 0.11613 -0.00002 -0.00047 0.00056 0.00009 0.11622 D86 -3.01843 -0.00004 -0.00057 0.00018 -0.00039 -3.01882 D87 -3.09402 -0.00003 0.00042 -0.00071 -0.00029 -3.09431 D88 0.01569 -0.00001 0.00033 -0.00023 0.00010 0.01579 D89 0.05499 -0.00005 0.00032 -0.00111 -0.00079 0.05420 D90 -3.11849 -0.00003 0.00023 -0.00063 -0.00040 -3.11889 D91 -2.98000 -0.00009 0.00119 -0.00232 -0.00112 -2.98113 D92 -0.48124 -0.00000 0.00284 -0.00010 0.00275 -0.47850 D93 0.19215 -0.00010 0.00128 -0.00277 -0.00150 0.19065 D94 2.69092 -0.00002 0.00293 -0.00056 0.00237 2.69329 D95 -0.05525 -0.00002 0.00010 -0.00030 -0.00020 -0.05546 D96 3.05368 -0.00000 0.00001 0.00019 0.00020 3.05388 D97 3.09283 -0.00002 0.00052 0.00035 0.00086 3.09370 D98 -0.01569 0.00004 -0.00008 0.00034 0.00026 -0.01543 D99 0.77881 0.00050 0.00021 -0.00029 -0.00008 0.77874 D100 2.89135 0.00047 0.00030 -0.00062 -0.00032 2.89103 D101 -1.23887 0.00042 0.00086 -0.00076 0.00010 -1.23877 D102 -1.20189 0.00000 0.00136 -0.00024 0.00112 -1.20077 D103 0.91065 -0.00002 0.00145 -0.00057 0.00088 0.91153 D104 3.06361 -0.00007 0.00201 -0.00071 0.00130 3.06491 D105 2.97523 0.00025 -0.00008 0.00038 0.00030 2.97552 D106 -1.19542 0.00023 0.00001 0.00004 0.00005 -1.19537 D107 0.95754 0.00018 0.00057 -0.00010 0.00047 0.95802 D108 -1.96749 -0.00009 -0.00892 -0.00088 -0.00980 -1.97729 D109 0.16101 -0.00004 -0.00975 -0.00093 -0.01068 0.15033 D110 2.26032 0.00007 -0.00912 -0.00124 -0.01036 2.24996 D111 1.71346 0.00020 0.00492 0.00227 0.00718 1.72064 D112 -0.59564 0.00013 0.00530 0.00173 0.00703 -0.58861 D113 -2.51492 0.00003 0.00536 0.00181 0.00717 -2.50775 D114 0.36811 -0.00011 0.00730 0.00130 0.00860 0.37671 D115 2.45386 -0.00012 0.00834 0.00095 0.00929 2.46315 D116 -1.80954 -0.00013 0.00797 0.00107 0.00904 -1.80050 D117 -3.04377 0.00013 0.00764 0.00082 0.00846 -3.03530 D118 -0.95802 0.00012 0.00867 0.00048 0.00915 -0.94887 D119 1.06177 0.00012 0.00830 0.00060 0.00890 1.07067 D120 -2.53304 0.00007 0.00799 -0.00099 0.00699 -2.52604 D121 -0.48433 0.00003 0.00766 -0.00044 0.00722 -0.47711 D122 1.57923 0.00003 0.00753 -0.00061 0.00691 1.58614 D123 -0.47896 -0.00001 0.00893 -0.00100 0.00793 -0.47102 D124 1.56975 -0.00005 0.00860 -0.00044 0.00816 1.57792 D125 -2.64988 -0.00004 0.00847 -0.00062 0.00786 -2.64202 D126 1.54821 0.00002 0.00899 -0.00103 0.00797 1.55618 D127 -2.68626 -0.00002 0.00867 -0.00047 0.00820 -2.67807 D128 -0.62271 -0.00002 0.00854 -0.00065 0.00789 -0.61482 D129 -2.94378 0.00008 0.00073 -0.00186 -0.00113 -2.94492 D130 -0.87159 0.00008 0.00045 -0.00154 -0.00109 -0.87268 D131 1.19151 0.00011 0.00053 -0.00179 -0.00126 1.19025 D132 0.46327 -0.00011 0.00037 -0.00129 -0.00092 0.46234 D133 2.53546 -0.00011 0.00009 -0.00097 -0.00088 2.53458 D134 -1.68463 -0.00008 0.00017 -0.00121 -0.00105 -1.68567 D135 -3.05250 -0.00013 -0.00187 -0.00154 -0.00341 -3.05591 D136 -1.03309 -0.00009 -0.00248 -0.00049 -0.00297 -1.03606 D137 1.00758 -0.00022 -0.00233 -0.00145 -0.00378 1.00381 D138 0.16406 -0.00001 -0.00181 -0.00233 -0.00413 0.15993 D139 2.18348 0.00002 -0.00242 -0.00128 -0.00369 2.17978 D140 -2.05904 -0.00010 -0.00226 -0.00224 -0.00450 -2.06354 D141 -1.33723 -0.00011 0.00491 0.00063 0.00554 -1.33169 D142 0.65820 -0.00010 0.00468 0.00058 0.00525 0.66346 D143 3.03337 -0.00008 0.00471 0.00063 0.00533 3.03870 D144 1.30642 0.00001 -0.00077 -0.00007 -0.00085 1.30557 D145 -2.90455 0.00001 -0.00062 -0.00008 -0.00070 -2.90525 D146 -0.81282 0.00002 -0.00075 -0.00024 -0.00099 -0.81381 D147 0.84767 0.00003 -0.00399 -0.00108 -0.00507 0.84260 D148 2.93763 0.00001 -0.00386 -0.00124 -0.00510 2.93253 D149 -1.26988 -0.00001 -0.00404 -0.00126 -0.00529 -1.27517 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.030119 0.001800 NO RMS Displacement 0.005971 0.001200 NO Predicted change in Energy=-9.851865D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:23:59 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.124014 14.383940 -1.398517 2 8 0 21.067467 14.165993 -2.527238 3 8 0 20.203421 13.681997 -0.050360 4 8 0 20.066240 16.017760 -0.999853 5 6 0 20.768370 17.022607 -1.741399 6 1 0 20.892536 16.701954 -2.779683 7 1 0 21.759265 17.168605 -1.294684 8 6 0 20.052414 18.368728 -1.672431 9 1 0 20.640906 19.073624 -2.276204 10 8 0 18.698660 18.301881 -2.252609 11 6 0 17.812672 19.097861 -1.507950 12 1 0 17.111043 19.606353 -2.171848 13 7 0 16.984671 18.191345 -0.616862 14 6 0 17.453236 16.979925 -0.226875 15 1 0 18.325852 16.514943 -0.669351 16 7 0 16.746532 16.463964 0.765726 17 6 0 15.727957 17.368455 1.016009 18 6 0 14.563802 17.261612 1.827887 19 8 0 14.158885 16.302453 2.493767 20 7 0 13.808727 18.457862 1.761707 21 1 0 13.002092 18.476844 2.376553 22 6 0 14.089067 19.536088 0.947144 23 7 0 13.276302 20.628645 1.063231 24 1 0 13.421589 21.334638 0.353516 25 1 0 12.320897 20.511890 1.371115 26 7 0 15.102142 19.568166 0.109573 27 6 0 15.886550 18.469002 0.169622 28 6 0 19.792416 18.977223 -0.284973 29 1 0 19.355453 18.209275 0.352326 30 6 0 18.679565 19.984390 -0.615019 31 1 0 18.159875 20.365340 0.266829 32 1 0 19.073480 20.828588 -1.192837 33 8 0 20.908181 19.499052 0.369717 34 78 0 17.482966 14.717618 1.578314 35 7 0 19.353701 15.539365 1.934119 36 7 0 15.530705 13.930823 1.362591 37 7 0 18.475322 12.904801 1.885830 38 1 0 17.920256 12.063573 1.731363 39 1 0 19.196591 12.984225 1.111023 40 1 0 18.949044 12.796663 2.783609 41 1 0 15.373045 13.042545 1.837945 42 1 0 14.900592 14.635066 1.784457 43 1 0 15.280834 13.808352 0.380113 44 1 0 19.482579 16.588744 2.004958 45 1 0 19.713493 15.202364 2.829381 46 1 0 19.985197 15.178313 1.198399 47 15 0 21.343978 18.637673 1.776968 48 8 0 22.461010 17.705027 1.437077 49 8 0 20.039771 18.136116 2.385374 50 8 0 21.825192 19.901083 2.688811 51 6 0 23.098015 20.484267 2.412738 52 1 0 23.059214 21.090347 1.498226 53 1 0 23.341949 21.131418 3.260362 54 1 0 23.866537 19.713058 2.299779 55 8 0 18.547467 14.164215 -1.868334 56 6 0 18.208624 14.532038 -3.208706 57 1 0 18.929902 14.116476 -3.918122 58 1 0 17.212321 14.127044 -3.411870 59 1 0 18.181313 15.624299 -3.321177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032805 0.0916546 0.0691771 Leave Link 202 at Mon Dec 8 20:23:59 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4938.8272583229 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:23:59 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54249. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.60D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 568 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:23:59 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:23:59 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004546 0.004019 -0.007314 Rot= 1.000000 -0.000060 0.000060 0.000063 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30608927117 Leave Link 401 at Mon Dec 8 20:24:01 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51854826809 DIIS: error= 3.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51854826809 IErMin= 1 ErrMin= 3.35D-04 ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-05 BMatP= 8.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.283 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=1.76D-03 OVMax= 2.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.14D-05 CP: 1.00D+00 E= -2465.51869808245 Delta-E= -0.000149814360 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51869808245 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 8.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.105D+01 Coeff: -0.524D-01 0.105D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=3.62D-04 DE=-1.50D-04 OVMax= 5.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 1.00D+00 1.07D+00 E= -2465.51869722909 Delta-E= 0.000000853357 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51869808245 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.672D+00 0.374D+00 Coeff: -0.458D-01 0.672D+00 0.374D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=2.92D-04 DE= 8.53D-07 OVMax= 4.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.08D+00 4.25D-01 E= -2465.51870014704 Delta-E= -0.000002917949 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51870014704 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.169D+00 0.173D+00 0.671D+00 Coeff: -0.126D-01 0.169D+00 0.173D+00 0.671D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=4.65D-05 DE=-2.92D-06 OVMax= 7.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.08D+00 4.83D-01 7.91D-01 E= -2465.51870022197 Delta-E= -0.000000074926 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51870022197 IErMin= 5 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.469D-01 0.696D-01 0.371D+00 0.517D+00 Coeff: -0.379D-02 0.469D-01 0.696D-01 0.371D+00 0.517D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=1.75D-05 DE=-7.49D-08 OVMax= 3.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.08D+00 4.83D-01 8.43D-01 6.81D-01 E= -2465.51870023350 Delta-E= -0.000000011536 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51870023350 IErMin= 6 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03-0.107D-03 0.138D-01 0.117D+00 0.309D+00 0.561D+00 Coeff: -0.261D-03-0.107D-03 0.138D-01 0.117D+00 0.309D+00 0.561D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=6.16D-06 DE=-1.15D-08 OVMax= 1.59D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 1.00D+00 1.08D+00 4.88D-01 8.55D-01 7.36D-01 CP: 5.96D-01 E= -2465.51870023500 Delta-E= -0.000000001499 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51870023500 IErMin= 7 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.513D-02 0.171D-02 0.372D-01 0.144D+00 0.357D+00 Coeff-Com: 0.464D+00 Coeff: 0.207D-03-0.513D-02 0.171D-02 0.372D-01 0.144D+00 0.357D+00 Coeff: 0.464D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=2.75D-06 DE=-1.50D-09 OVMax= 6.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.08D+00 4.88D-01 8.58D-01 7.44D-01 CP: 6.92D-01 6.26D-01 E= -2465.51870023507 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51870023507 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.338D-02-0.104D-02 0.612D-02 0.452D-01 0.141D+00 Coeff-Com: 0.284D+00 0.528D+00 Coeff: 0.174D-03-0.338D-02-0.104D-02 0.612D-02 0.452D-01 0.141D+00 Coeff: 0.284D+00 0.528D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=9.43D-07 DE=-7.00D-11 OVMax= 1.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.68D-09 CP: 1.00D+00 1.08D+00 4.88D-01 8.59D-01 7.53D-01 CP: 7.00D-01 7.14D-01 8.04D-01 E= -2465.51870023530 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51870023530 IErMin= 9 ErrMin= 3.73D-08 ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04-0.776D-03-0.697D-03-0.258D-02-0.657D-03 0.116D-01 Coeff-Com: 0.608D-01 0.239D+00 0.694D+00 Coeff: 0.499D-04-0.776D-03-0.697D-03-0.258D-02-0.657D-03 0.116D-01 Coeff: 0.608D-01 0.239D+00 0.694D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=6.49D-07 DE=-2.26D-10 OVMax= 7.71D-07 SCF Done: E(RB3LYP) = -2465.51870024 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373854681548D+03 PE=-1.564771954244D+04 EE= 5.869518902337D+03 Leave Link 502 at Mon Dec 8 20:24:29 2025, MaxMem= 4026531840 cpu: 679.0 elap: 28.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:24:29 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54249. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:24:30 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:24:30 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:24:40 2025, MaxMem= 4026531840 cpu: 252.1 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.20477758D+00-1.76217671D-02 7.47925300D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000728903 0.000712091 0.000287019 2 8 -0.000029172 -0.000062501 0.000033154 3 8 0.000349511 0.000083824 -0.000455517 4 8 0.000275041 -0.000413224 -0.000173621 5 6 0.000065367 0.000039110 0.000308446 6 1 -0.000091243 0.000020645 -0.000039082 7 1 0.000036541 0.000031200 -0.000012942 8 6 -0.000087002 -0.000829558 -0.000404643 9 1 0.000058705 0.000029368 0.000027116 10 8 -0.000245179 -0.000361702 -0.000472129 11 6 0.000372417 0.000623401 0.001773742 12 1 0.000101292 0.000080149 -0.000008195 13 7 -0.000965163 -0.000253220 -0.001819731 14 6 -0.000508819 -0.000392456 -0.000061554 15 1 -0.000211214 -0.000087660 0.000107474 16 7 0.000067373 -0.000140711 -0.000086849 17 6 0.000158761 0.000207245 0.000048602 18 6 -0.000066145 -0.000035983 -0.000131284 19 8 0.000014270 -0.000076343 0.000012962 20 7 0.000042196 -0.000047898 0.000049908 21 1 0.000023927 0.000041732 0.000006312 22 6 -0.000065815 0.000287109 0.000020894 23 7 -0.000078768 -0.000206179 -0.000067259 24 1 0.000078561 -0.000021243 0.000091210 25 1 0.000062678 0.000010982 -0.000042815 26 7 -0.000052156 -0.000038113 -0.000063410 27 6 0.000205928 0.000178937 0.000330621 28 6 -0.000338850 0.000231408 -0.001177939 29 1 0.000119790 0.000124770 0.000033305 30 6 0.000593953 0.000264587 0.001036296 31 1 -0.000072251 0.000014311 0.000031959 32 1 -0.000025533 -0.000025951 -0.000009144 33 8 0.000100014 -0.000157563 0.000449529 34 78 0.000194505 0.000094303 0.000570886 35 7 0.000260322 0.000208033 -0.000192535 36 7 -0.000088349 -0.000006896 -0.000087973 37 7 -0.000582560 -0.000095424 -0.000086060 38 1 -0.000024887 -0.000022747 0.000043915 39 1 0.000125374 -0.000024270 0.000054271 40 1 0.000037020 0.000086098 0.000057267 41 1 0.000017645 0.000014697 -0.000003881 42 1 0.000040293 -0.000027758 0.000018865 43 1 -0.000023071 -0.000006205 0.000022275 44 1 0.000074098 -0.000047973 -0.000022066 45 1 0.000016433 0.000031166 0.000046911 46 1 -0.000149198 0.000152162 0.000381443 47 15 -0.000354309 -0.000034570 -0.000378521 48 8 0.000171550 -0.000020686 0.000023115 49 8 -0.000064224 -0.000120901 0.000017844 50 8 -0.000127675 0.000295117 -0.000107572 51 6 0.000194899 -0.000085033 0.000000586 52 1 -0.000093563 -0.000045784 0.000079472 53 1 0.000069934 0.000024854 0.000012203 54 1 -0.000028019 0.000001001 0.000034325 55 8 -0.000305793 -0.000321901 -0.000176144 56 6 0.000024686 0.000163259 0.000090209 57 1 -0.000005431 -0.000007664 -0.000038372 58 1 0.000006627 0.000004347 0.000017976 59 1 -0.000004229 -0.000037786 -0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819731 RMS 0.000312966 Leave Link 716 at Mon Dec 8 20:24:40 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 0.003997583 RMS 0.000592157 Search for a local minimum. Step number 104 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59216D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 DE= -1.24D-05 DEPred=-9.85D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 2.3995D+00 1.4546D-01 Trust test= 1.26D+00 RLast= 4.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 ITU= 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 -1 Eigenvalues --- 0.00107 0.00136 0.00205 0.00256 0.00284 Eigenvalues --- 0.00417 0.00699 0.00814 0.00962 0.01104 Eigenvalues --- 0.01385 0.01526 0.01578 0.01715 0.01741 Eigenvalues --- 0.01893 0.01959 0.01990 0.02113 0.02227 Eigenvalues --- 0.02260 0.02428 0.02598 0.02748 0.03011 Eigenvalues --- 0.03063 0.03258 0.03420 0.03532 0.03677 Eigenvalues --- 0.03836 0.04027 0.04135 0.04363 0.04440 Eigenvalues --- 0.05073 0.05176 0.05304 0.05677 0.05902 Eigenvalues --- 0.06022 0.06101 0.06299 0.06551 0.06982 Eigenvalues --- 0.07232 0.07489 0.08078 0.09089 0.09164 Eigenvalues --- 0.09901 0.09934 0.10285 0.10503 0.11033 Eigenvalues --- 0.11418 0.11873 0.11991 0.12253 0.12521 Eigenvalues --- 0.13099 0.13916 0.14542 0.14621 0.15075 Eigenvalues --- 0.15346 0.15529 0.15731 0.15737 0.15793 Eigenvalues --- 0.15889 0.15910 0.15942 0.15993 0.16032 Eigenvalues --- 0.16105 0.16176 0.16284 0.16429 0.16478 Eigenvalues --- 0.16530 0.16911 0.17126 0.17371 0.17677 Eigenvalues --- 0.18125 0.18977 0.19320 0.20446 0.20994 Eigenvalues --- 0.21651 0.21923 0.22134 0.22970 0.23514 Eigenvalues --- 0.24177 0.24315 0.24680 0.24764 0.24956 Eigenvalues --- 0.25218 0.26313 0.26417 0.26840 0.26879 Eigenvalues --- 0.28136 0.28991 0.29551 0.30260 0.31807 Eigenvalues --- 0.32060 0.32683 0.33376 0.33646 0.34121 Eigenvalues --- 0.34167 0.34247 0.34300 0.34328 0.34390 Eigenvalues --- 0.34462 0.34472 0.34543 0.34632 0.34724 Eigenvalues --- 0.35198 0.35441 0.35530 0.35947 0.36097 Eigenvalues --- 0.36748 0.36999 0.37917 0.39787 0.41775 Eigenvalues --- 0.42237 0.42655 0.42913 0.43151 0.43318 Eigenvalues --- 0.43460 0.43555 0.43789 0.43865 0.43974 Eigenvalues --- 0.44303 0.44691 0.45579 0.46766 0.47035 Eigenvalues --- 0.48939 0.49806 0.50844 0.51166 0.52493 Eigenvalues --- 0.54547 0.56500 0.57849 0.61042 0.62852 Eigenvalues --- 0.65289 0.66753 0.66853 0.70626 0.80140 Eigenvalues --- 0.89336 1.07617 1.81304 2.25638 4.52367 Eigenvalues --- 23.96370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 RFO step: Lambda=-2.67785895D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.24D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3827529974D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 8.02D-07 Info= 0 Equed=N FErr= 2.51D-11 BErr= 8.54D-17 Old DIIS coefficients: 2.01666 0.04257 -2.98858 1.70167 0.24630 Old DIIS coefficients: 0.25465 -0.27327 DidBck=F Rises=F RFO-DIIS coefs: 1.51682 0.03202 -2.00000 1.27991 0.18526 RFO-DIIS coefs: 0.19153 -0.20554 Iteration 1 RMS(Cart)= 0.01168330 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00016333 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000756 ITry= 1 IFail=0 DXMaxC= 6.28D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81031 -0.00003 -0.00003 0.00009 0.00005 2.81036 R2 2.87621 -0.00042 0.00000 -0.00047 -0.00047 2.87574 R3 3.17993 -0.00043 -0.00026 0.00002 -0.00024 3.17969 R4 3.13632 0.00033 0.00018 0.00080 0.00097 3.13730 R5 2.70739 -0.00080 -0.00028 -0.00009 -0.00038 2.70701 R6 2.06687 0.00002 0.00005 0.00004 0.00008 2.06695 R7 2.07246 0.00003 0.00001 0.00009 0.00009 2.07255 R8 2.88416 0.00032 -0.00002 -0.00031 -0.00032 2.88384 R9 2.07676 0.00004 0.00007 0.00015 0.00022 2.07698 R10 2.78613 0.00064 -0.00005 -0.00106 -0.00111 2.78501 R11 2.90484 0.00050 0.00050 0.00005 0.00055 2.90539 R12 2.65443 0.00099 0.00059 0.00056 0.00115 2.65557 R13 2.06284 -0.00002 -0.00003 -0.00006 -0.00008 2.06276 R14 2.86678 0.00042 -0.00066 -0.00015 -0.00081 2.86598 R15 2.88749 0.00004 0.00028 -0.00004 0.00024 2.88773 R16 2.56278 0.00093 0.00014 0.00011 0.00025 2.56302 R17 2.60585 -0.00000 0.00001 0.00007 0.00009 2.60594 R18 2.04706 -0.00018 -0.00014 -0.00028 -0.00041 2.04665 R19 2.50052 0.00092 -0.00037 -0.00021 -0.00059 2.49993 R20 2.61728 -0.00048 -0.00001 -0.00009 -0.00010 2.61718 R21 3.89685 -0.00002 0.00011 0.00006 0.00018 3.89703 R22 2.68967 0.00000 0.00001 -0.00003 -0.00002 2.68965 R23 2.64070 -0.00074 0.00013 0.00012 0.00025 2.64096 R24 2.33543 0.00006 -0.00005 -0.00013 -0.00017 2.33525 R25 2.67617 -0.00007 0.00007 0.00008 0.00016 2.67632 R26 1.91698 -0.00001 -0.00002 -0.00001 -0.00002 1.91696 R27 2.60801 -0.00006 0.00009 0.00004 0.00013 2.60814 R28 2.58260 -0.00021 -0.00067 -0.00053 -0.00120 2.58140 R29 2.48474 -0.00004 0.00008 0.00015 0.00023 2.48497 R30 1.91155 -0.00007 -0.00018 -0.00012 -0.00030 1.91125 R31 1.90967 -0.00007 -0.00023 -0.00016 -0.00039 1.90928 R32 2.55432 0.00009 -0.00010 -0.00004 -0.00013 2.55419 R33 2.05870 -0.00012 -0.00026 -0.00008 -0.00034 2.05836 R34 2.90413 -0.00021 -0.00056 -0.00042 -0.00098 2.90314 R35 2.63605 -0.00010 -0.00002 -0.00039 -0.00041 2.63565 R36 2.06392 0.00006 0.00011 0.00000 0.00011 2.06403 R37 2.07157 -0.00002 -0.00004 0.00002 -0.00001 2.07156 R38 3.22488 -0.00033 -0.00018 0.00091 0.00073 3.22561 R39 3.91931 0.00035 0.00045 -0.00004 0.00041 3.91972 R40 3.99842 0.00006 0.00002 -0.00015 -0.00013 3.99828 R41 3.94842 -0.00015 -0.00075 -0.00036 -0.00111 3.94731 R42 2.00242 -0.00004 -0.00006 0.00046 0.00040 2.00282 R43 1.93133 0.00004 0.00008 -0.00005 0.00003 1.93136 R44 1.95514 -0.00042 -0.00013 -0.00114 -0.00127 1.95387 R45 1.92702 -0.00002 -0.00005 -0.00004 -0.00009 1.92693 R46 1.95563 -0.00004 -0.00015 -0.00011 -0.00026 1.95538 R47 1.92965 -0.00002 0.00001 0.00001 0.00001 1.92966 R48 1.92680 0.00003 -0.00002 -0.00003 -0.00004 1.92676 R49 2.00602 0.00004 -0.00002 -0.00030 -0.00033 2.00569 R50 1.92911 0.00006 0.00012 0.00006 0.00018 1.92929 R51 2.82393 0.00014 -0.00005 -0.00024 -0.00029 2.82364 R52 2.88000 0.00010 -0.00008 0.00007 -0.00001 2.88000 R53 3.08160 0.00016 0.00039 -0.00041 -0.00002 3.08158 R54 2.69668 0.00006 0.00013 0.00021 0.00034 2.69702 R55 2.07455 -0.00009 -0.00020 -0.00011 -0.00031 2.07423 R56 2.06731 0.00004 0.00013 0.00002 0.00016 2.06746 R57 2.06850 -0.00002 -0.00001 -0.00004 -0.00005 2.06844 R58 2.70350 -0.00004 -0.00003 -0.00007 -0.00010 2.70340 R59 2.06682 0.00002 0.00005 -0.00001 0.00004 2.06686 R60 2.06829 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-0.00002 -0.00051 -0.00055 -0.00106 -3.09536 D88 0.01579 -0.00001 -0.00007 0.00011 0.00004 0.01583 D89 0.05420 -0.00004 -0.00002 -0.00159 -0.00161 0.05259 D90 -3.11889 -0.00003 0.00042 -0.00093 -0.00052 -3.11940 D91 -2.98113 -0.00007 -0.00077 -0.00311 -0.00389 -2.98502 D92 -0.47850 -0.00002 0.00477 0.00270 0.00748 -0.47102 D93 0.19065 -0.00008 -0.00119 -0.00374 -0.00494 0.18572 D94 2.69329 -0.00003 0.00435 0.00207 0.00643 2.69972 D95 -0.05546 -0.00001 -0.00004 -0.00043 -0.00047 -0.05592 D96 3.05388 0.00000 0.00042 0.00024 0.00066 3.05454 D97 3.09370 -0.00005 0.00027 0.00052 0.00080 3.09450 D98 -0.01543 0.00003 0.00015 0.00037 0.00052 -0.01491 D99 0.77874 0.00050 -0.00092 -0.00021 -0.00112 0.77761 D100 2.89103 0.00048 -0.00113 -0.00069 -0.00182 2.88921 D101 -1.23877 0.00042 -0.00151 -0.00003 -0.00154 -1.24031 D102 -1.20077 -0.00000 -0.00058 0.00125 0.00068 -1.20009 D103 0.91153 -0.00003 -0.00079 0.00077 -0.00002 0.91151 D104 3.06491 -0.00008 -0.00117 0.00143 0.00026 3.06517 D105 2.97552 0.00025 -0.00006 0.00027 0.00022 2.97574 D106 -1.19537 0.00023 -0.00027 -0.00021 -0.00048 -1.19585 D107 0.95802 0.00017 -0.00065 0.00045 -0.00020 0.95781 D108 -1.97729 -0.00010 -0.00552 -0.01437 -0.01989 -1.99717 D109 0.15033 -0.00005 -0.00625 -0.01550 -0.02175 0.12858 D110 2.24996 0.00006 -0.00642 -0.01518 -0.02161 2.22835 D111 1.72064 0.00016 0.00576 0.01258 0.01833 1.73898 D112 -0.58861 0.00009 0.00499 0.01284 0.01783 -0.57078 D113 -2.50775 0.00002 0.00547 0.01270 0.01817 -2.48958 D114 0.37671 -0.00014 -0.00002 0.01094 0.01092 0.38763 D115 2.46315 -0.00013 -0.00006 0.01141 0.01134 2.47449 D116 -1.80050 -0.00016 0.00080 0.01099 0.01179 -1.78872 D117 -3.03530 0.00010 0.00021 0.01038 0.01059 -3.02471 D118 -0.94887 0.00011 0.00017 0.01085 0.01102 -0.93785 D119 1.07067 0.00008 0.00103 0.01043 0.01146 1.08213 D120 -2.52604 0.00005 -0.00144 0.00702 0.00558 -2.52046 D121 -0.47711 0.00001 -0.00053 0.00745 0.00693 -0.47018 D122 1.58614 -0.00001 -0.00131 0.00696 0.00565 1.59179 D123 -0.47102 -0.00001 -0.00118 0.00782 0.00664 -0.46438 D124 1.57792 -0.00005 -0.00026 0.00825 0.00799 1.58590 D125 -2.64202 -0.00006 -0.00104 0.00775 0.00671 -2.63531 D126 1.55618 0.00001 -0.00031 0.00773 0.00743 1.56361 D127 -2.67807 -0.00003 0.00061 0.00816 0.00877 -2.66930 D128 -0.61482 -0.00004 -0.00017 0.00767 0.00749 -0.60733 D129 -2.94492 0.00010 -0.00100 -0.00335 -0.00434 -2.94926 D130 -0.87268 0.00010 -0.00026 -0.00316 -0.00342 -0.87610 D131 1.19025 0.00013 -0.00098 -0.00344 -0.00442 1.18583 D132 0.46234 -0.00010 -0.00115 -0.00269 -0.00385 0.45850 D133 2.53458 -0.00010 -0.00042 -0.00250 -0.00292 2.53165 D134 -1.68567 -0.00007 -0.00114 -0.00278 -0.00392 -1.68960 D135 -3.05591 -0.00012 -0.00089 -0.00288 -0.00377 -3.05968 D136 -1.03606 -0.00007 0.00018 -0.00245 -0.00228 -1.03834 D137 1.00381 -0.00020 -0.00055 -0.00334 -0.00389 0.99992 D138 0.15993 -0.00000 -0.00161 -0.00379 -0.00541 0.15453 D139 2.17978 0.00004 -0.00054 -0.00337 -0.00391 2.17587 D140 -2.06354 -0.00008 -0.00127 -0.00425 -0.00553 -2.06906 D141 -1.33169 -0.00014 0.00514 0.00049 0.00563 -1.32606 D142 0.66346 -0.00009 0.00504 0.00056 0.00560 0.66906 D143 3.03870 -0.00011 0.00497 0.00044 0.00542 3.04412 D144 1.30557 0.00001 0.00330 0.00562 0.00893 1.31450 D145 -2.90525 0.00000 0.00335 0.00577 0.00913 -2.89612 D146 -0.81381 0.00003 0.00305 0.00567 0.00872 -0.80509 D147 0.84260 0.00002 0.00172 -0.00597 -0.00425 0.83835 D148 2.93253 0.00002 0.00154 -0.00597 -0.00443 2.92810 D149 -1.27517 -0.00001 0.00152 -0.00628 -0.00476 -1.27993 Item Value Threshold Converged? Maximum Force 0.003998 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.062766 0.001800 NO RMS Displacement 0.011666 0.001200 NO Predicted change in Energy=-1.013875D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:24:40 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.121088 14.377773 -1.404063 2 8 0 21.066145 14.157965 -2.531117 3 8 0 20.195183 13.675379 -0.056117 4 8 0 20.068465 16.011304 -1.004046 5 6 0 20.766528 17.014867 -1.750767 6 1 0 20.885192 16.692635 -2.789251 7 1 0 21.760293 17.160472 -1.310223 8 6 0 20.053343 18.362164 -1.679886 9 1 0 20.642689 19.066197 -2.284045 10 8 0 18.698455 18.299622 -2.256390 11 6 0 17.816003 19.097059 -1.507956 12 1 0 17.115474 19.609824 -2.169653 13 7 0 16.986672 18.190759 -0.618610 14 6 0 17.453439 16.977683 -0.231171 15 1 0 18.323358 16.510408 -0.675998 16 7 0 16.748072 16.462531 0.762386 17 6 0 15.732088 17.368742 1.016642 18 6 0 14.569781 17.264000 1.831418 19 8 0 14.164279 16.305619 2.497890 20 7 0 13.817721 18.462417 1.768455 21 1 0 13.013214 18.483113 2.386007 22 6 0 14.098398 19.540822 0.954133 23 7 0 13.288519 20.634479 1.072555 24 1 0 13.435007 21.343091 0.365929 25 1 0 12.335295 20.522706 1.388273 26 7 0 15.109206 19.570956 0.113566 27 6 0 15.890998 18.469869 0.170849 28 6 0 19.798465 18.968636 -0.290272 29 1 0 19.361059 18.199495 0.344974 30 6 0 18.687227 19.978757 -0.614243 31 1 0 18.170008 20.357445 0.270103 32 1 0 19.081292 20.824291 -1.189988 33 8 0 20.917023 19.485094 0.363452 34 78 0 17.483593 14.717589 1.579043 35 7 0 19.355214 15.540018 1.929832 36 7 0 15.531172 13.930930 1.364959 37 7 0 18.473171 12.904431 1.889502 38 1 0 17.916651 12.063023 1.741530 39 1 0 19.191859 12.979655 1.112120 40 1 0 18.950635 12.800210 2.785868 41 1 0 15.372957 13.041848 1.838521 42 1 0 14.901881 14.634884 1.788197 43 1 0 15.281136 13.810711 0.382237 44 1 0 19.481025 16.589550 2.006811 45 1 0 19.722120 15.198049 2.820327 46 1 0 19.983585 15.186672 1.188657 47 15 0 21.336382 18.639227 1.785499 48 8 0 22.460944 17.707207 1.470291 49 8 0 20.025706 18.139809 2.381630 50 8 0 21.801179 19.913043 2.691340 51 6 0 23.073303 20.500805 2.420892 52 1 0 23.035348 21.105609 1.505700 53 1 0 23.311855 21.149699 3.268821 54 1 0 23.845120 19.732274 2.312491 55 8 0 18.544535 14.163479 -1.878170 56 6 0 18.210883 14.528104 -3.220660 57 1 0 18.934511 14.110661 -3.926605 58 1 0 17.215250 14.122803 -3.426648 59 1 0 18.183903 15.620051 -3.335764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1030394 0.0917886 0.0692517 Leave Link 202 at Mon Dec 8 20:24:40 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4938.4381558965 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:24:41 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54252. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.60D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 568 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:24:41 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:24:41 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.005929 0.005409 -0.005325 Rot= 1.000000 0.000009 0.000095 0.000092 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30634511407 Leave Link 401 at Mon Dec 8 20:24:43 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51819353359 DIIS: error= 8.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51819353359 IErMin= 1 ErrMin= 8.13D-04 ErrMax= 8.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.280 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=3.81D-03 OVMax= 4.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.94D-05 CP: 1.00D+00 E= -2465.51872008230 Delta-E= -0.000526548717 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51872008230 IErMin= 2 ErrMin= 8.48D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 3.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.105D+01 Coeff: -0.549D-01 0.105D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=7.60D-04 DE=-5.27D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.58D-06 CP: 1.00D+00 1.07D+00 E= -2465.51871671325 Delta-E= 0.000003369054 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51872008230 IErMin= 2 ErrMin= 8.48D-05 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 5.83D-06 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: -0.472D-01 0.676D+00 0.371D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.193D-01 0.640D+00 0.379D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=6.43D-04 DE= 3.37D-06 OVMax= 9.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 1.00D+00 1.08D+00 3.60D-01 E= -2465.51872685751 Delta-E= -0.000010144256 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51872685751 IErMin= 4 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-07 BMatP= 5.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.143D+00 0.198D+00 0.671D+00 Coeff: -0.119D-01 0.143D+00 0.198D+00 0.671D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.18D-04 DE=-1.01D-05 OVMax= 1.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 1.08D+00 4.60D-01 7.73D-01 E= -2465.51872730756 Delta-E= -0.000000450054 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51872730756 IErMin= 5 ErrMin= 4.32D-06 ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 5.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.396D-01 0.859D-01 0.359D+00 0.519D+00 Coeff: -0.382D-02 0.396D-01 0.859D-01 0.359D+00 0.519D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=2.79D-05 DE=-4.50D-07 OVMax= 4.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.08D+00 4.61D-01 8.20D-01 6.77D-01 E= -2465.51872733614 Delta-E= -0.000000028585 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51872733614 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.294D-02 0.156D-01 0.957D-01 0.296D+00 0.596D+00 Coeff: -0.187D-03-0.294D-02 0.156D-01 0.957D-01 0.296D+00 0.596D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=7.04D-06 DE=-2.86D-08 OVMax= 2.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.08D+00 4.64D-01 8.31D-01 7.33D-01 CP: 5.95D-01 E= -2465.51872733985 Delta-E= -0.000000003707 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51872733985 IErMin= 7 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.551D-02 0.258D-02 0.306D-01 0.145D+00 0.377D+00 Coeff-Com: 0.450D+00 Coeff: 0.199D-03-0.551D-02 0.258D-02 0.306D-01 0.145D+00 0.377D+00 Coeff: 0.450D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=3.85D-06 DE=-3.71D-09 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.08D+00 4.64D-01 8.32D-01 7.39D-01 CP: 6.84D-01 5.26D-01 E= -2465.51872734081 Delta-E= -0.000000000956 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51872734081 IErMin= 8 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 8.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.319D-02-0.347D-03 0.735D-02 0.540D-01 0.161D+00 Coeff-Com: 0.278D+00 0.503D+00 Coeff: 0.150D-03-0.319D-02-0.347D-03 0.735D-02 0.540D-01 0.161D+00 Coeff: 0.278D+00 0.503D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.03D-06 DE=-9.56D-10 OVMax= 2.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.08D+00 4.64D-01 8.32D-01 7.44D-01 CP: 6.85D-01 6.00D-01 6.82D-01 E= -2465.51872734070 Delta-E= 0.000000000106 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.51872734081 IErMin= 9 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 8.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-04-0.107D-02-0.523D-03 0.127D-03 0.112D-01 0.402D-01 Coeff-Com: 0.966D-01 0.277D+00 0.576D+00 Coeff: 0.587D-04-0.107D-02-0.523D-03 0.127D-03 0.112D-01 0.402D-01 Coeff: 0.966D-01 0.277D+00 0.576D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=3.41D-07 DE= 1.06D-10 OVMax= 7.35D-07 SCF Done: E(RB3LYP) = -2465.51872734 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0386 KE= 2.373856610010D+03 PE=-1.564693987850D+04 EE= 5.869126385253D+03 Leave Link 502 at Mon Dec 8 20:25:11 2025, MaxMem= 4026531840 cpu: 682.7 elap: 28.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:25:11 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54252. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:25:12 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:25:12 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:25:22 2025, MaxMem= 4026531840 cpu: 251.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.19604293D+00-1.68691962D-03 7.53999742D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000411209 0.000425077 0.000224326 2 8 -0.000001309 -0.000077515 0.000019378 3 8 0.000379061 0.000126400 -0.000507210 4 8 0.000127782 -0.000165133 -0.000059693 5 6 0.000165996 -0.000031469 0.000156314 6 1 -0.000060717 0.000049470 -0.000018117 7 1 0.000042986 0.000049636 -0.000038189 8 6 0.000120892 -0.000539723 -0.000068868 9 1 -0.000008761 -0.000005921 0.000008397 10 8 -0.000373307 -0.000262176 -0.000393642 11 6 0.000485181 0.000564813 0.001588793 12 1 0.000066089 0.000054798 -0.000025551 13 7 -0.000880716 -0.000355011 -0.001777082 14 6 -0.000495711 -0.000359994 -0.000145644 15 1 -0.000119773 -0.000039880 0.000067586 16 7 -0.000139292 -0.000349926 0.000350948 17 6 0.000173811 0.000441072 -0.000197468 18 6 0.000022118 0.000063628 -0.000124319 19 8 -0.000016116 -0.000184645 0.000047008 20 7 0.000022784 -0.000009933 0.000048892 21 1 0.000007749 0.000016799 -0.000002939 22 6 0.000030316 0.000018503 -0.000032094 23 7 -0.000033996 -0.000010310 0.000063183 24 1 0.000021634 -0.000003381 0.000024164 25 1 -0.000006477 -0.000004409 -0.000068127 26 7 -0.000049926 -0.000026216 -0.000012456 27 6 0.000220957 0.000192825 0.000374025 28 6 -0.000333104 -0.000078694 -0.001250440 29 1 0.000095006 0.000100190 0.000073029 30 6 0.000335524 0.000329022 0.000897290 31 1 -0.000004322 0.000008455 0.000020555 32 1 -0.000031078 -0.000022875 -0.000024737 33 8 0.000151285 -0.000202124 0.000530654 34 78 0.000252120 0.000077523 0.000246653 35 7 0.000128992 0.000334108 0.000050295 36 7 -0.000047032 0.000080424 -0.000128136 37 7 -0.000260638 -0.000100108 0.000085112 38 1 -0.000040421 -0.000018963 0.000021685 39 1 0.000058734 0.000036045 0.000026311 40 1 -0.000017642 0.000027679 0.000013525 41 1 0.000044941 -0.000014304 0.000020580 42 1 -0.000016687 0.000042150 0.000036802 43 1 -0.000052157 -0.000022599 0.000034471 44 1 -0.000077879 0.000031932 -0.000066047 45 1 -0.000012718 -0.000012577 0.000021719 46 1 -0.000053423 -0.000113054 0.000247447 47 15 -0.000219251 -0.000016415 -0.000625353 48 8 0.000092545 -0.000039983 0.000030342 49 8 -0.000122776 -0.000117719 0.000135411 50 8 0.000022502 0.000359064 0.000002297 51 6 0.000145163 -0.000081612 0.000139581 52 1 0.000006391 -0.000003626 -0.000006147 53 1 -0.000041041 0.000017928 -0.000001172 54 1 -0.000026263 -0.000000420 -0.000016713 55 8 -0.000082918 -0.000329926 -0.000108882 56 6 -0.000025227 0.000109670 0.000085169 57 1 0.000009039 0.000014805 -0.000006533 58 1 0.000008234 0.000019090 0.000032304 59 1 0.000001639 0.000009534 -0.000018690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777082 RMS 0.000285140 Leave Link 716 at Mon Dec 8 20:25:22 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 0.003567666 RMS 0.000552471 Search for a local minimum. Step number 105 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55247D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 DE= -2.71D-05 DEPred=-1.01D-05 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 2.3995D+00 2.1673D-01 Trust test= 2.67D+00 RLast= 7.22D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 0 Eigenvalues --- 0.00109 0.00127 0.00199 0.00259 0.00269 Eigenvalues --- 0.00384 0.00700 0.00818 0.00966 0.01110 Eigenvalues --- 0.01377 0.01503 0.01571 0.01689 0.01713 Eigenvalues --- 0.01869 0.01961 0.02019 0.02111 0.02210 Eigenvalues --- 0.02302 0.02398 0.02581 0.02741 0.02948 Eigenvalues --- 0.03061 0.03261 0.03416 0.03534 0.03680 Eigenvalues --- 0.03846 0.04012 0.04136 0.04357 0.04464 Eigenvalues --- 0.05006 0.05197 0.05275 0.05674 0.05928 Eigenvalues --- 0.05991 0.06021 0.06258 0.06548 0.06976 Eigenvalues --- 0.07308 0.07404 0.07985 0.09071 0.09116 Eigenvalues --- 0.09908 0.09930 0.10283 0.10490 0.11087 Eigenvalues --- 0.11349 0.11731 0.11961 0.12209 0.12541 Eigenvalues --- 0.12991 0.13905 0.14546 0.14665 0.15030 Eigenvalues --- 0.15115 0.15457 0.15622 0.15724 0.15770 Eigenvalues --- 0.15879 0.15914 0.15923 0.15994 0.16016 Eigenvalues --- 0.16055 0.16172 0.16304 0.16438 0.16468 Eigenvalues --- 0.16487 0.16847 0.17187 0.17593 0.17759 Eigenvalues --- 0.18080 0.19016 0.19208 0.20375 0.20847 Eigenvalues --- 0.21614 0.21971 0.22087 0.22817 0.23530 Eigenvalues --- 0.24160 0.24368 0.24588 0.24800 0.24950 Eigenvalues --- 0.25218 0.26048 0.26424 0.26786 0.26859 Eigenvalues --- 0.28144 0.28324 0.29002 0.30176 0.31822 Eigenvalues --- 0.32018 0.32710 0.33393 0.33725 0.34117 Eigenvalues --- 0.34173 0.34227 0.34297 0.34329 0.34365 Eigenvalues --- 0.34454 0.34500 0.34587 0.34628 0.34761 Eigenvalues --- 0.35149 0.35358 0.35531 0.35703 0.36146 Eigenvalues --- 0.36735 0.36968 0.37900 0.39821 0.41818 Eigenvalues --- 0.42272 0.42459 0.43007 0.43127 0.43335 Eigenvalues --- 0.43453 0.43551 0.43777 0.43934 0.43983 Eigenvalues --- 0.44303 0.44596 0.45577 0.46622 0.47028 Eigenvalues --- 0.48981 0.50011 0.50122 0.51180 0.51859 Eigenvalues --- 0.54290 0.56183 0.58280 0.61130 0.62969 Eigenvalues --- 0.65274 0.66805 0.67017 0.70661 0.79925 Eigenvalues --- 0.87970 1.04503 1.74765 2.18429 4.49420 Eigenvalues --- 20.08117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.21650419D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -2.71D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4711849653D-02 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 4.07D-07 Info= 0 Equed=N FErr= 7.80D-11 BErr= 7.68D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.70857 0.17019 -0.50738 -1.48783 0.85955 RFO-DIIS coefs: 0.35532 0.11032 -0.20874 Iteration 1 RMS(Cart)= 0.01357879 RMS(Int)= 0.00005909 Iteration 2 RMS(Cart)= 0.00024490 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000953 ITry= 1 IFail=0 DXMaxC= 7.71D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81036 -0.00000 0.00003 0.00002 0.00005 2.81041 R2 2.87574 -0.00049 -0.00039 -0.00012 -0.00050 2.87524 R3 3.17969 -0.00020 -0.00030 -0.00020 -0.00050 3.17919 R4 3.13730 0.00012 0.00088 0.00015 0.00103 3.13832 R5 2.70701 -0.00067 -0.00046 0.00000 -0.00046 2.70655 R6 2.06695 -0.00000 0.00010 0.00002 0.00012 2.06707 R7 2.07255 0.00003 0.00011 -0.00005 0.00006 2.07260 R8 2.88384 0.00029 -0.00028 -0.00012 -0.00040 2.88344 R9 2.07698 -0.00001 0.00022 -0.00004 0.00019 2.07716 R10 2.78501 0.00067 -0.00099 0.00003 -0.00096 2.78405 R11 2.90539 0.00029 0.00082 -0.00045 0.00037 2.90576 R12 2.65557 0.00076 0.00143 0.00013 0.00155 2.65713 R13 2.06276 -0.00000 -0.00009 0.00003 -0.00007 2.06269 R14 2.86598 0.00043 -0.00111 -0.00030 -0.00141 2.86457 R15 2.88773 0.00005 0.00035 0.00003 0.00038 2.88811 R16 2.56302 0.00088 0.00029 0.00009 0.00038 2.56340 R17 2.60594 0.00002 0.00009 0.00013 0.00023 2.60617 R18 2.04665 -0.00011 -0.00041 -0.00006 -0.00047 2.04618 R19 2.49993 0.00107 -0.00076 -0.00002 -0.00079 2.49914 R20 2.61718 -0.00045 -0.00015 0.00014 -0.00002 2.61716 R21 3.89703 -0.00009 0.00022 -0.00042 -0.00019 3.89684 R22 2.68965 -0.00002 -0.00000 -0.00012 -0.00012 2.68953 R23 2.64096 -0.00080 0.00032 -0.00014 0.00018 2.64113 R24 2.33525 0.00017 -0.00021 0.00012 -0.00009 2.33516 R25 2.67632 -0.00009 0.00020 -0.00003 0.00018 2.67650 R26 1.91696 -0.00001 -0.00003 -0.00000 -0.00003 1.91693 R27 2.60814 -0.00009 0.00018 -0.00002 0.00016 2.60829 R28 2.58140 -0.00000 -0.00152 0.00020 -0.00133 2.58008 R29 2.48497 -0.00004 0.00027 0.00000 0.00027 2.48524 R30 1.91125 -0.00002 -0.00039 0.00005 -0.00034 1.91091 R31 1.90928 -0.00002 -0.00051 0.00007 -0.00044 1.90884 R32 2.55419 0.00008 -0.00018 0.00000 -0.00018 2.55401 R33 2.05836 -0.00007 -0.00046 0.00001 -0.00045 2.05791 R34 2.90314 0.00001 -0.00127 0.00017 -0.00110 2.90204 R35 2.63565 0.00006 -0.00037 0.00007 -0.00030 2.63535 R36 2.06403 0.00002 0.00016 -0.00005 0.00012 2.06415 R37 2.07156 -0.00002 -0.00002 0.00001 -0.00001 2.07154 R38 3.22561 -0.00038 0.00058 -0.00034 0.00024 3.22585 R39 3.91972 0.00012 0.00055 -0.00009 0.00046 3.92018 R40 3.99828 0.00004 -0.00008 -0.00001 -0.00009 3.99820 R41 3.94731 -0.00005 -0.00152 0.00037 -0.00114 3.94617 R42 2.00282 0.00002 0.00034 0.00011 0.00045 2.00327 R43 1.93136 0.00002 0.00006 -0.00000 0.00005 1.93141 R44 1.95387 -0.00017 -0.00124 0.00033 -0.00091 1.95296 R45 1.92693 0.00001 -0.00010 0.00004 -0.00007 1.92686 R46 1.95538 0.00005 -0.00030 0.00011 -0.00019 1.95518 R47 1.92966 -0.00002 0.00001 -0.00001 -0.00000 1.92966 R48 1.92676 0.00003 -0.00005 0.00003 -0.00002 1.92674 R49 2.00569 0.00002 -0.00025 0.00004 -0.00021 2.00548 R50 1.92929 0.00000 0.00024 -0.00009 0.00015 1.92944 R51 2.82364 0.00009 -0.00030 -0.00007 -0.00037 2.82327 R52 2.88000 0.00020 -0.00010 0.00027 0.00017 2.88017 R53 3.08158 0.00032 0.00021 0.00038 0.00058 3.08216 R54 2.69702 0.00003 0.00038 -0.00014 0.00024 2.69726 R55 2.07423 0.00000 -0.00040 0.00017 -0.00023 2.07401 R56 2.06746 0.00000 0.00019 -0.00010 0.00009 2.06755 R57 2.06844 -0.00002 -0.00002 0.00001 -0.00001 2.06843 R58 2.70340 -0.00005 -0.00010 -0.00012 -0.00022 2.70318 R59 2.06686 0.00000 0.00006 -0.00001 0.00005 2.06691 R60 2.06835 -0.00002 0.00006 -0.00001 0.00005 2.06840 R61 2.07554 0.00001 -0.00012 0.00009 -0.00003 2.07551 A1 2.17988 -0.00032 0.00063 0.00005 0.00069 2.18057 A2 1.92147 -0.00016 -0.00048 0.00020 -0.00029 1.92118 A3 1.94761 0.00002 -0.00052 0.00011 -0.00040 1.94720 A4 1.81217 0.00017 -0.00042 -0.00027 -0.00069 1.81149 A5 1.81276 0.00019 0.00026 -0.00028 -0.00002 1.81274 A6 1.73504 0.00025 0.00057 0.00020 0.00077 1.73581 A7 2.14239 -0.00288 -0.00058 0.00005 -0.00053 2.14185 A8 1.91920 -0.00108 0.00010 0.00024 0.00034 1.91954 A9 1.90199 -0.00106 0.00017 0.00014 0.00030 1.90229 A10 1.94610 0.00357 0.00137 -0.00048 0.00090 1.94700 A11 1.89883 0.00034 -0.00121 -0.00022 -0.00143 1.89740 A12 1.93360 -0.00092 0.00002 0.00013 0.00015 1.93375 A13 1.86251 -0.00090 -0.00054 0.00019 -0.00035 1.86216 A14 1.86440 -0.00120 -0.00029 0.00001 -0.00028 1.86412 A15 1.95412 0.00101 0.00096 -0.00000 0.00095 1.95508 A16 2.05749 0.00089 -0.00149 -0.00022 -0.00172 2.05578 A17 1.88086 -0.00009 0.00060 -0.00008 0.00053 1.88138 A18 1.91033 0.00005 0.00033 0.00034 0.00067 1.91099 A19 1.79045 -0.00068 0.00009 -0.00003 0.00005 1.79050 A20 1.92292 0.00055 0.00011 -0.00003 0.00008 1.92299 A21 1.92487 -0.00039 -0.00026 -0.00016 -0.00042 1.92445 A22 1.89294 0.00205 -0.00052 -0.00000 -0.00052 1.89241 A23 1.85551 -0.00061 0.00001 -0.00016 -0.00015 1.85535 A24 1.86006 -0.00118 0.00068 -0.00012 0.00056 1.86062 A25 2.03687 0.00046 -0.00054 -0.00014 -0.00068 2.03619 A26 1.88978 -0.00014 0.00062 0.00061 0.00123 1.89101 A27 2.11041 0.00320 -0.00042 -0.00027 -0.00070 2.10971 A28 2.27738 -0.00307 -0.00014 0.00026 0.00012 2.27750 A29 1.86600 -0.00023 -0.00007 -0.00006 -0.00013 1.86587 A30 2.14717 0.00036 0.00102 -0.00007 0.00095 2.14813 A31 1.95987 -0.00055 -0.00023 0.00015 -0.00009 1.95978 A32 2.17576 0.00017 -0.00078 -0.00008 -0.00085 2.17491 A33 1.84858 0.00005 0.00070 -0.00022 0.00050 1.84908 A34 2.02277 0.00172 0.00178 -0.00020 0.00162 2.02439 A35 2.40774 -0.00179 -0.00298 0.00044 -0.00250 2.40524 A36 2.28632 -0.00044 0.00072 -0.00042 0.00030 2.28662 A37 1.89761 0.00028 -0.00051 0.00021 -0.00031 1.89731 A38 2.09127 0.00018 -0.00021 0.00013 -0.00008 2.09119 A39 2.25722 -0.00009 0.00037 -0.00016 0.00022 2.25744 A40 1.92402 0.00002 -0.00015 -0.00002 -0.00017 1.92385 A41 2.10131 0.00008 -0.00019 0.00017 -0.00002 2.10129 A42 1.99472 0.00008 -0.00019 0.00007 -0.00012 1.99460 A43 2.18881 -0.00013 0.00029 -0.00010 0.00018 2.18899 A44 2.09964 0.00005 -0.00009 0.00003 -0.00006 2.09957 A45 2.04188 0.00002 0.00036 -0.00008 0.00028 2.04216 A46 2.15481 -0.00007 -0.00023 0.00007 -0.00016 2.15465 A47 2.08610 0.00005 -0.00010 0.00002 -0.00009 2.08601 A48 1.99819 -0.00002 0.00208 -0.00002 0.00198 2.00017 A49 2.09194 0.00000 0.00292 -0.00008 0.00276 2.09470 A50 2.01804 -0.00000 0.00310 -0.00017 0.00284 2.02088 A51 1.98107 0.00011 -0.00016 -0.00001 -0.00017 1.98089 A52 1.85182 0.00044 0.00010 -0.00008 0.00002 1.85185 A53 2.21454 -0.00034 -0.00050 0.00020 -0.00030 2.21424 A54 2.21648 -0.00011 0.00040 -0.00012 0.00027 2.21675 A55 1.89141 0.00025 -0.00190 0.00034 -0.00156 1.88985 A56 1.76061 0.00021 0.00063 -0.00022 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0.01012 3.05424 D144 1.31450 -0.00001 0.00432 -0.00210 0.00222 1.31671 D145 -2.89612 -0.00003 0.00455 -0.00215 0.00240 -2.89372 D146 -0.80509 -0.00000 0.00384 -0.00186 0.00198 -0.80310 D147 0.83835 0.00000 -0.00481 0.00056 -0.00425 0.83410 D148 2.92810 0.00002 -0.00507 0.00058 -0.00449 2.92361 D149 -1.27993 0.00000 -0.00534 0.00058 -0.00476 -1.28469 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.077127 0.001800 NO RMS Displacement 0.013568 0.001200 NO Predicted change in Energy=-1.599366D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:25:23 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.119557 14.370408 -1.410303 2 8 0 21.066095 14.147971 -2.535631 3 8 0 20.188622 13.668790 -0.061987 4 8 0 20.071502 16.003834 -1.010400 5 6 0 20.764791 17.005863 -1.763134 6 1 0 20.875871 16.682698 -2.802234 7 1 0 21.762439 17.150420 -1.331026 8 6 0 20.055041 18.354515 -1.688170 9 1 0 20.644685 19.058003 -2.292851 10 8 0 18.698281 18.297132 -2.259480 11 6 0 17.820551 19.096588 -1.506119 12 1 0 17.121751 19.615175 -2.165043 13 7 0 16.989045 18.190894 -0.619461 14 6 0 17.453449 16.975735 -0.235016 15 1 0 18.320240 16.505730 -0.682458 16 7 0 16.749562 16.461479 0.759495 17 6 0 15.736452 17.369690 1.017988 18 6 0 14.575688 17.266540 1.835048 19 8 0 14.169075 16.308313 2.500974 20 7 0 13.826952 18.467345 1.775981 21 1 0 13.024142 18.489278 2.395665 22 6 0 14.108457 19.546398 0.962664 23 7 0 13.301695 20.641189 1.083763 24 1 0 13.449814 21.353067 0.381026 25 1 0 12.350968 20.534909 1.408048 26 7 0 15.117124 19.574866 0.119245 27 6 0 15.895968 18.471641 0.173226 28 6 0 19.807059 18.957639 -0.295637 29 1 0 19.369140 18.187188 0.337252 30 6 0 18.698003 19.971756 -0.611737 31 1 0 18.184640 20.348105 0.275924 32 1 0 19.092524 20.818766 -1.184982 33 8 0 20.929267 19.466841 0.357187 34 78 0 17.483794 14.717418 1.578936 35 7 0 19.355953 15.540746 1.926163 36 7 0 15.531054 13.931485 1.365554 37 7 0 18.470521 12.903740 1.891361 38 1 0 17.912632 12.062229 1.749328 39 1 0 19.186704 12.975109 1.111460 40 1 0 18.951508 12.803008 2.786334 41 1 0 15.372135 13.041539 1.837175 42 1 0 14.902675 14.635191 1.790306 43 1 0 15.280896 13.813682 0.382573 44 1 0 19.477438 16.590614 2.008589 45 1 0 19.729342 15.194492 2.812330 46 1 0 19.981772 15.195061 1.179909 47 15 0 21.328287 18.639866 1.796251 48 8 0 22.460650 17.707926 1.511105 49 8 0 20.009895 18.144219 2.378586 50 8 0 21.774790 19.925982 2.694435 51 6 0 23.044271 20.521118 2.427030 52 1 0 23.006442 21.118373 1.507031 53 1 0 23.273640 21.178223 3.271222 54 1 0 23.822256 19.757396 2.329339 55 8 0 18.543001 14.160017 -1.888034 56 6 0 18.213118 14.523111 -3.231748 57 1 0 18.939257 14.105962 -3.935327 58 1 0 17.218650 14.116345 -3.440580 59 1 0 18.184763 15.614898 -3.347892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1027768 0.0919384 0.0693162 Leave Link 202 at Mon Dec 8 20:25:23 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4937.7957492095 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:25:23 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= 19306 NPrTT= 120500 LenC2= 16221 LenP2D= 54259. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.61D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:25:23 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:25:23 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.008313 0.008008 -0.014005 Rot= 1.000000 -0.000046 0.000173 0.000136 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30669915844 Leave Link 401 at Mon Dec 8 20:25:25 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51801155472 DIIS: error= 9.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51801155472 IErMin= 1 ErrMin= 9.11D-04 ErrMax= 9.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.278 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=4.61D-03 OVMax= 5.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.94D-05 CP: 1.00D+00 E= -2465.51873937666 Delta-E= -0.000727821941 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51873937666 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-06 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.565D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D-01 0.106D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.01D-03 DE=-7.28D-04 OVMax= 1.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.07D+00 E= -2465.51873412771 Delta-E= 0.000005248948 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51873937666 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 8.06D-06 IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01 Coeff-Com: -0.489D-01 0.683D+00 0.366D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.183D-01 0.646D+00 0.372D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=8.38D-04 DE= 5.25D-06 OVMax= 1.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 1.08D+00 3.60D-01 E= -2465.51874887985 Delta-E= -0.000014752136 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51874887985 IErMin= 4 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 8.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.143D+00 0.188D+00 0.681D+00 Coeff: -0.123D-01 0.143D+00 0.188D+00 0.681D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.31D-04 DE=-1.48D-05 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.82D-07 CP: 1.00D+00 1.08D+00 4.51D-01 7.83D-01 E= -2465.51874941962 Delta-E= -0.000000539766 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51874941962 IErMin= 5 ErrMin= 4.36D-06 ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.417D-01 0.836D-01 0.375D+00 0.504D+00 Coeff: -0.412D-02 0.417D-01 0.836D-01 0.375D+00 0.504D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=2.80D-05 DE=-5.40D-07 OVMax= 6.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.08D+00 4.53D-01 8.33D-01 6.48D-01 E= -2465.51874946213 Delta-E= -0.000000042518 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51874946213 IErMin= 6 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03-0.242D-02 0.152D-01 0.999D-01 0.285D+00 0.603D+00 Coeff: -0.241D-03-0.242D-02 0.152D-01 0.999D-01 0.285D+00 0.603D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=9.93D-06 DE=-4.25D-08 OVMax= 3.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.08D+00 4.55D-01 8.43D-01 7.11D-01 CP: 5.81D-01 E= -2465.51874946715 Delta-E= -0.000000005015 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51874946715 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 6.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.551D-02 0.249D-02 0.323D-01 0.141D+00 0.392D+00 Coeff-Com: 0.437D+00 Coeff: 0.197D-03-0.551D-02 0.249D-02 0.323D-01 0.141D+00 0.392D+00 Coeff: 0.437D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=4.44D-06 DE=-5.01D-09 OVMax= 1.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.08D+00 4.55D-01 8.45D-01 7.13D-01 CP: 6.74D-01 5.05D-01 E= -2465.51874946807 Delta-E= -0.000000000923 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51874946807 IErMin= 8 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.319D-02-0.265D-03 0.816D-02 0.534D-01 0.168D+00 Coeff-Com: 0.263D+00 0.510D+00 Coeff: 0.151D-03-0.319D-02-0.265D-03 0.816D-02 0.534D-01 0.168D+00 Coeff: 0.263D+00 0.510D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.09D-06 DE=-9.23D-10 OVMax= 2.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.08D+00 4.55D-01 8.45D-01 7.18D-01 CP: 6.78D-01 5.66D-01 6.44D-01 E= -2465.51874946832 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51874946832 IErMin= 9 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 9.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-04-0.114D-02-0.420D-03 0.839D-03 0.132D-01 0.474D-01 Coeff-Com: 0.957D-01 0.283D+00 0.562D+00 Coeff: 0.615D-04-0.114D-02-0.420D-03 0.839D-03 0.132D-01 0.474D-01 Coeff: 0.957D-01 0.283D+00 0.562D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=3.73D-07 DE=-2.48D-10 OVMax= 6.96D-07 SCF Done: E(RB3LYP) = -2465.51874947 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0386 KE= 2.373857068459D+03 PE=-1.564564455673D+04 EE= 5.868472989598D+03 Leave Link 502 at Mon Dec 8 20:25:53 2025, MaxMem= 4026531840 cpu: 683.3 elap: 28.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:25:53 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= 19306 NPrTT= 120500 LenC2= 16221 LenP2D= 54259. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:25:54 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:25:54 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:26:04 2025, MaxMem= 4026531840 cpu: 252.4 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.19435704D+00 2.10539718D-02 7.54825853D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000074119 0.000077272 0.000184495 2 8 0.000023619 -0.000064557 0.000004584 3 8 0.000391396 0.000153179 -0.000477240 4 8 -0.000062034 0.000143634 0.000074821 5 6 0.000211226 -0.000104244 -0.000009172 6 1 -0.000054838 0.000065573 0.000007767 7 1 0.000048452 0.000053028 -0.000036245 8 6 0.000348025 -0.000273224 0.000228021 9 1 -0.000070444 -0.000025656 -0.000016420 10 8 -0.000482935 -0.000128925 -0.000260677 11 6 0.000717424 0.000565410 0.001270574 12 1 0.000027560 0.000036413 -0.000033404 13 7 -0.000757834 -0.000514389 -0.001652059 14 6 -0.000387695 -0.000284733 -0.000247021 15 1 0.000010691 0.000018957 -0.000000999 16 7 -0.000446279 -0.000534709 0.000760751 17 6 0.000219458 0.000601326 -0.000413677 18 6 0.000068172 0.000151186 -0.000084995 19 8 -0.000031267 -0.000224577 0.000063304 20 7 0.000008639 0.000008961 0.000048416 21 1 -0.000011729 -0.000001638 -0.000008606 22 6 0.000106420 -0.000252328 -0.000095766 23 7 0.000021374 0.000187893 0.000203807 24 1 -0.000035006 0.000018374 -0.000049849 25 1 -0.000084558 -0.000021058 -0.000087712 26 7 -0.000033292 -0.000024913 0.000035966 27 6 0.000282222 0.000213895 0.000397218 28 6 -0.000360717 -0.000422802 -0.001261857 29 1 0.000020977 0.000020441 0.000065701 30 6 0.000012486 0.000453476 0.000821615 31 1 0.000050620 -0.000017234 0.000019167 32 1 -0.000048746 -0.000024651 -0.000062952 33 8 0.000192695 -0.000178716 0.000449428 34 78 0.000299289 0.000026534 -0.000019613 35 7 -0.000026639 0.000440541 0.000109915 36 7 0.000003270 0.000135490 -0.000142569 37 7 0.000033308 -0.000108578 0.000201355 38 1 -0.000061761 -0.000005759 0.000009721 39 1 0.000032140 0.000099578 0.000035367 40 1 -0.000049021 -0.000034979 -0.000036818 41 1 0.000064409 -0.000036737 0.000037944 42 1 -0.000065614 0.000095533 0.000043394 43 1 -0.000077990 -0.000034499 0.000039159 44 1 -0.000130426 0.000034965 -0.000044648 45 1 -0.000027683 -0.000026802 -0.000036413 46 1 0.000005336 -0.000326169 0.000200873 47 15 -0.000039956 0.000016087 -0.000553845 48 8 -0.000006987 -0.000034262 -0.000000360 49 8 -0.000162334 -0.000130389 0.000149528 50 8 0.000084508 0.000372020 -0.000024128 51 6 0.000073988 -0.000091530 0.000269310 52 1 0.000090192 0.000027299 -0.000063635 53 1 -0.000098487 0.000017500 -0.000012066 54 1 -0.000008059 0.000001713 -0.000055304 55 8 0.000131717 -0.000263447 -0.000031387 56 6 -0.000071379 0.000049576 0.000055963 57 1 0.000021265 0.000029977 0.000015141 58 1 0.000005887 0.000030495 0.000036881 59 1 0.000012827 0.000045177 -0.000020748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652059 RMS 0.000281867 Leave Link 716 at Mon Dec 8 20:26:05 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 0.002722398 RMS 0.000443574 Search for a local minimum. Step number 106 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44357D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 DE= -2.21D-05 DEPred=-1.60D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 2.3995D+00 2.3598D-01 Trust test= 1.38D+00 RLast= 7.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 1 Eigenvalues --- 0.00090 0.00135 0.00154 0.00262 0.00267 Eigenvalues --- 0.00375 0.00707 0.00817 0.00968 0.01093 Eigenvalues --- 0.01362 0.01423 0.01564 0.01640 0.01721 Eigenvalues --- 0.01842 0.01954 0.01976 0.02114 0.02194 Eigenvalues --- 0.02288 0.02395 0.02595 0.02748 0.02940 Eigenvalues --- 0.03059 0.03263 0.03428 0.03535 0.03686 Eigenvalues --- 0.03865 0.04014 0.04149 0.04368 0.04468 Eigenvalues --- 0.05023 0.05192 0.05254 0.05669 0.05940 Eigenvalues --- 0.06017 0.06082 0.06268 0.06549 0.06976 Eigenvalues --- 0.07193 0.07511 0.08033 0.09063 0.09128 Eigenvalues --- 0.09915 0.09933 0.10284 0.10483 0.11072 Eigenvalues --- 0.11245 0.11646 0.12020 0.12173 0.12542 Eigenvalues --- 0.13030 0.13905 0.14494 0.14582 0.14966 Eigenvalues --- 0.15129 0.15470 0.15599 0.15736 0.15767 Eigenvalues --- 0.15883 0.15907 0.15928 0.15994 0.16011 Eigenvalues --- 0.16060 0.16171 0.16285 0.16441 0.16469 Eigenvalues --- 0.16503 0.16842 0.17152 0.17595 0.17907 Eigenvalues --- 0.18220 0.19023 0.19335 0.20022 0.20899 Eigenvalues --- 0.21721 0.21999 0.22061 0.22856 0.23590 Eigenvalues --- 0.24163 0.24406 0.24624 0.24890 0.24948 Eigenvalues --- 0.25220 0.25776 0.26478 0.26734 0.27396 Eigenvalues --- 0.27824 0.28516 0.29077 0.30224 0.31720 Eigenvalues --- 0.32026 0.32685 0.33391 0.33791 0.34113 Eigenvalues --- 0.34181 0.34215 0.34300 0.34329 0.34349 Eigenvalues --- 0.34450 0.34509 0.34589 0.34627 0.34756 Eigenvalues --- 0.35168 0.35294 0.35538 0.35690 0.35991 Eigenvalues --- 0.36755 0.36960 0.38469 0.39821 0.41763 Eigenvalues --- 0.42257 0.42454 0.43066 0.43115 0.43341 Eigenvalues --- 0.43457 0.43539 0.43763 0.43962 0.44036 Eigenvalues --- 0.44303 0.44513 0.45735 0.46669 0.47119 Eigenvalues --- 0.48864 0.49702 0.50642 0.51341 0.51851 Eigenvalues --- 0.54340 0.56049 0.59640 0.61142 0.63267 Eigenvalues --- 0.65267 0.66799 0.69444 0.70639 0.79777 Eigenvalues --- 0.86984 1.01558 1.71871 2.15903 4.47961 Eigenvalues --- 18.00249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.02997427D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -2.21D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6034119872D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 1.20D-07 Info= 0 Equed=N FErr= 7.68D-10 BErr= 5.38D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.95D-07 Info= 0 Equed=N FErr= 8.00D-11 BErr= 5.25D-17 RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.88428 1.37483 -1.39057 -0.07355 0.33803 RFO-DIIS coefs: -0.20530 0.09756 -0.02526 0.00000 Iteration 1 RMS(Cart)= 0.01087648 RMS(Int)= 0.00004235 Iteration 2 RMS(Cart)= 0.00015791 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000844 ITry= 1 IFail=0 DXMaxC= 6.22D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81041 0.00002 0.00004 0.00000 0.00004 2.81044 R2 2.87524 -0.00048 -0.00031 -0.00012 -0.00043 2.87480 R3 3.17919 0.00002 -0.00060 0.00009 -0.00051 3.17868 R4 3.13832 -0.00009 0.00089 -0.00012 0.00077 3.13910 R5 2.70655 -0.00047 -0.00036 -0.00005 -0.00042 2.70613 R6 2.06707 -0.00003 0.00010 -0.00000 0.00010 2.06717 R7 2.07260 0.00004 0.00008 -0.00004 0.00005 2.07265 R8 2.88344 0.00016 -0.00028 -0.00010 -0.00038 2.88306 R9 2.07716 -0.00005 0.00022 -0.00006 0.00015 2.07732 R10 2.78405 0.00057 -0.00100 0.00034 -0.00066 2.78339 R11 2.90576 -0.00003 0.00076 -0.00058 0.00017 2.90594 R12 2.65713 0.00042 0.00146 -0.00007 0.00139 2.65851 R13 2.06269 0.00002 -0.00009 0.00006 -0.00004 2.06265 R14 2.86457 0.00040 -0.00124 -0.00016 -0.00139 2.86318 R15 2.88811 0.00000 0.00030 0.00000 0.00031 2.88841 R16 2.56340 0.00076 0.00035 0.00002 0.00037 2.56378 R17 2.60617 -0.00001 0.00014 0.00010 0.00024 2.60641 R18 2.04618 0.00000 -0.00036 0.00000 -0.00036 2.04581 R19 2.49914 0.00118 -0.00069 0.00006 -0.00063 2.49851 R20 2.61716 -0.00035 -0.00011 0.00011 -0.00000 2.61716 R21 3.89684 -0.00007 0.00035 -0.00046 -0.00011 3.89672 R22 2.68953 -0.00000 -0.00001 -0.00009 -0.00010 2.68942 R23 2.64113 -0.00073 0.00031 -0.00024 0.00007 2.64121 R24 2.33516 0.00022 -0.00017 0.00014 -0.00003 2.33513 R25 2.67650 -0.00011 0.00015 -0.00007 0.00009 2.67659 R26 1.91693 0.00000 -0.00003 0.00000 -0.00002 1.91690 R27 2.60829 -0.00011 0.00016 -0.00003 0.00013 2.60842 R28 2.58008 0.00021 -0.00126 0.00030 -0.00095 2.57913 R29 2.48524 -0.00003 0.00026 -0.00006 0.00020 2.48544 R30 1.91091 0.00004 -0.00031 0.00007 -0.00024 1.91068 R31 1.90884 0.00005 -0.00040 0.00009 -0.00031 1.90853 R32 2.55401 0.00005 -0.00014 -0.00001 -0.00015 2.55386 R33 2.05791 0.00002 -0.00034 -0.00002 -0.00036 2.05755 R34 2.90204 0.00016 -0.00132 0.00031 -0.00100 2.90104 R35 2.63535 0.00018 -0.00028 0.00014 -0.00014 2.63521 R36 2.06415 -0.00001 0.00018 -0.00008 0.00010 2.06425 R37 2.07154 -0.00000 -0.00003 0.00001 -0.00002 2.07153 R38 3.22585 -0.00035 0.00019 -0.00052 -0.00033 3.22552 R39 3.92018 -0.00008 0.00063 -0.00024 0.00040 3.92057 R40 3.99820 0.00001 -0.00007 0.00005 -0.00003 3.99817 R41 3.94617 0.00005 -0.00141 0.00044 -0.00097 3.94520 R42 2.00327 0.00002 0.00031 0.00009 0.00040 2.00367 R43 1.93141 -0.00003 0.00003 -0.00000 0.00003 1.93144 R44 1.95296 -0.00003 -0.00148 0.00073 -0.00074 1.95222 R45 1.92686 0.00004 -0.00008 0.00004 -0.00004 1.92681 R46 1.95518 0.00012 -0.00023 0.00013 -0.00010 1.95508 R47 1.92966 -0.00002 0.00001 -0.00001 -0.00000 1.92966 R48 1.92674 0.00004 -0.00003 0.00003 -0.00000 1.92674 R49 2.00548 0.00000 -0.00007 -0.00004 -0.00011 2.00537 R50 1.92944 -0.00005 0.00021 -0.00010 0.00011 1.92955 R51 2.82327 0.00002 -0.00024 -0.00005 -0.00028 2.82299 R52 2.88017 0.00024 0.00002 0.00025 0.00026 2.88043 R53 3.08216 0.00036 0.00021 0.00041 0.00062 3.08278 R54 2.69726 0.00001 0.00044 -0.00030 0.00014 2.69741 R55 2.07401 0.00007 -0.00034 0.00018 -0.00016 2.07385 R56 2.06755 -0.00002 0.00017 -0.00007 0.00009 2.06765 R57 2.06843 -0.00000 -0.00007 0.00002 -0.00005 2.06838 R58 2.70318 -0.00004 -0.00014 -0.00006 -0.00020 2.70298 R59 2.06691 -0.00001 0.00007 -0.00001 0.00006 2.06697 R60 2.06840 -0.00002 0.00005 -0.00002 0.00003 2.06842 R61 2.07551 0.00005 -0.00009 0.00008 -0.00001 2.07550 A1 2.18057 -0.00031 0.00052 0.00002 0.00054 2.18111 A2 1.92118 -0.00015 -0.00034 0.00009 -0.00025 1.92094 A3 1.94720 0.00007 -0.00037 0.00004 -0.00033 1.94688 A4 1.81149 0.00013 -0.00023 -0.00020 -0.00042 1.81106 A5 1.81274 0.00022 0.00009 -0.00021 -0.00012 1.81262 A6 1.73581 0.00015 0.00032 0.00031 0.00063 1.73644 A7 2.14185 -0.00230 -0.00046 0.00012 -0.00034 2.14151 A8 1.91954 -0.00072 -0.00012 0.00046 0.00034 1.91988 A9 1.90229 -0.00083 0.00028 0.00003 0.00031 1.90260 A10 1.94700 0.00261 0.00121 -0.00050 0.00071 1.94771 A11 1.89740 0.00025 -0.00090 -0.00032 -0.00121 1.89619 A12 1.93375 -0.00070 -0.00019 0.00014 -0.00005 1.93369 A13 1.86216 -0.00067 -0.00033 0.00018 -0.00015 1.86200 A14 1.86412 -0.00091 -0.00044 0.00027 -0.00017 1.86394 A15 1.95508 0.00084 0.00083 -0.00025 0.00059 1.95567 A16 2.05578 0.00063 -0.00108 0.00004 -0.00105 2.05473 A17 1.88138 -0.00012 0.00071 -0.00030 0.00041 1.88179 A18 1.91099 0.00011 0.00013 0.00025 0.00038 1.91137 A19 1.79050 -0.00055 0.00003 -0.00006 -0.00003 1.79048 A20 1.92299 0.00045 0.00003 -0.00001 0.00002 1.92301 A21 1.92445 -0.00030 -0.00040 -0.00001 -0.00041 1.92404 A22 1.89241 0.00152 -0.00040 -0.00010 -0.00050 1.89191 A23 1.85535 -0.00042 0.00006 -0.00017 -0.00011 1.85525 A24 1.86062 -0.00097 0.00076 -0.00009 0.00068 1.86130 A25 2.03619 0.00033 -0.00065 0.00010 -0.00055 2.03564 A26 1.89101 -0.00001 0.00062 0.00026 0.00088 1.89189 A27 2.10971 0.00272 -0.00079 0.00018 -0.00061 2.10910 A28 2.27750 -0.00263 0.00027 -0.00028 -0.00003 2.27748 A29 1.86587 -0.00018 -0.00016 0.00003 -0.00013 1.86574 A30 2.14813 0.00021 0.00088 -0.00020 0.00068 2.14881 A31 1.95978 -0.00046 -0.00009 0.00002 -0.00006 1.95972 A32 2.17491 0.00024 -0.00077 0.00016 -0.00062 2.17429 A33 1.84908 -0.00009 0.00053 -0.00017 0.00036 1.84943 A34 2.02439 0.00135 0.00155 -0.00033 0.00122 2.02561 A35 2.40524 -0.00127 -0.00235 0.00049 -0.00186 2.40338 A36 2.28662 -0.00050 0.00054 -0.00039 0.00014 2.28676 A37 1.89731 0.00034 -0.00039 0.00020 -0.00018 1.89712 A38 2.09119 0.00017 -0.00016 0.00015 -0.00002 2.09117 A39 2.25744 -0.00011 0.00022 -0.00010 0.00012 2.25756 A40 1.92385 0.00004 -0.00014 -0.00000 -0.00014 1.92371 A41 2.10129 0.00007 -0.00006 0.00009 0.00003 2.10133 A42 1.99460 0.00008 -0.00006 0.00004 -0.00002 1.99458 A43 2.18899 -0.00015 0.00025 -0.00014 0.00011 2.18910 A44 2.09957 0.00007 -0.00018 0.00009 -0.00009 2.09949 A45 2.04216 0.00001 0.00021 -0.00004 0.00016 2.04232 A46 2.15465 -0.00004 -0.00020 0.00010 -0.00010 2.15456 A47 2.08601 0.00003 0.00002 -0.00006 -0.00004 2.08598 A48 2.00017 0.00000 0.00158 -0.00014 0.00136 2.00153 A49 2.09470 -0.00003 0.00237 -0.00035 0.00195 2.09665 A50 2.02088 -0.00003 0.00248 -0.00042 0.00196 2.02284 A51 1.98089 0.00011 -0.00013 0.00001 -0.00012 1.98077 A52 1.85185 0.00038 0.00010 -0.00009 0.00000 1.85185 A53 2.21424 -0.00026 -0.00040 0.00022 -0.00018 2.21407 A54 2.21675 -0.00013 0.00030 -0.00013 0.00017 2.21692 A55 1.88985 0.00019 -0.00151 0.00029 -0.00122 1.88863 A56 1.76102 0.00023 0.00067 -0.00019 0.00048 1.76150 A57 2.02348 -0.00020 0.00054 -0.00003 0.00051 2.02399 A58 1.87173 0.00033 -0.00022 -0.00000 -0.00022 1.87151 A59 1.88585 -0.00005 0.00001 -0.00040 -0.00040 1.88545 A60 2.02237 -0.00043 0.00036 0.00037 0.00072 2.02309 A61 1.72838 0.00015 0.00045 -0.00000 0.00045 1.72883 A62 1.98563 -0.00022 -0.00093 0.00049 -0.00044 1.98519 A63 1.92097 0.00010 0.00022 -0.00011 0.00011 1.92108 A64 1.98195 0.00055 0.00002 -0.00015 -0.00012 1.98183 A65 1.93689 -0.00065 0.00035 -0.00021 0.00015 1.93703 A66 1.90486 0.00005 -0.00006 -0.00003 -0.00010 1.90476 A67 1.98870 -0.00007 0.00158 0.00021 0.00179 1.99049 A68 1.62300 0.00008 -0.00058 -0.00016 -0.00074 1.62226 A69 1.51624 -0.00030 0.00015 -0.00015 -0.00000 1.51624 A70 1.46382 0.00024 0.00127 -0.00022 0.00105 1.46487 A71 1.69973 0.00003 -0.00121 0.00072 -0.00049 1.69923 A72 2.10540 -0.00012 -0.00124 -0.00114 -0.00238 2.10302 A73 1.91811 -0.00002 0.00107 0.00027 0.00135 1.91945 A74 1.86803 -0.00008 0.00157 -0.00068 0.00089 1.86893 A75 1.79901 0.00011 -0.00012 0.00079 0.00068 1.79968 A76 1.89443 0.00018 -0.00055 0.00043 -0.00012 1.89431 A77 1.86663 -0.00007 -0.00085 0.00058 -0.00028 1.86635 A78 2.00580 -0.00014 0.00139 -0.00065 0.00074 2.00655 A79 1.84055 -0.00000 -0.00027 -0.00009 -0.00037 1.84018 A80 1.94555 0.00014 -0.00139 0.00076 -0.00062 1.94493 A81 1.88503 0.00007 0.00032 -0.00006 0.00026 1.88529 A82 1.88218 -0.00005 0.00006 -0.00005 0.00001 1.88220 A83 1.90167 -0.00002 -0.00011 0.00009 -0.00003 1.90164 A84 2.02355 -0.00006 0.00135 -0.00030 0.00105 2.02461 A85 1.72189 -0.00010 0.00036 -0.00030 0.00006 1.72196 A86 2.02576 0.00010 -0.00145 0.00039 -0.00106 2.02470 A87 1.89905 0.00006 0.00075 -0.00039 0.00036 1.89941 A88 1.87386 0.00002 0.00005 -0.00000 0.00005 1.87391 A89 1.91016 -0.00002 -0.00106 0.00059 -0.00047 1.90969 A90 1.89490 0.00010 0.00006 0.00039 0.00044 1.89535 A91 1.85193 0.00001 0.00013 0.00013 0.00027 1.85220 A92 1.71755 -0.00003 0.00026 0.00009 0.00035 1.71789 A93 2.12433 -0.00007 0.00030 -0.00012 0.00018 2.12451 A94 1.97088 0.00002 -0.00031 -0.00016 -0.00047 1.97040 A95 1.85754 -0.00002 -0.00039 -0.00026 -0.00065 1.85689 A96 2.05907 0.00030 -0.00152 0.00081 -0.00071 2.05836 A97 1.93188 0.00013 -0.00127 0.00057 -0.00070 1.93118 A98 1.86745 -0.00012 0.00103 -0.00049 0.00054 1.86799 A99 1.93688 0.00001 -0.00022 0.00013 -0.00009 1.93678 A100 1.90411 -0.00002 0.00020 -0.00007 0.00013 1.90424 A101 1.90645 -0.00008 0.00098 -0.00050 0.00048 1.90693 A102 1.91656 0.00008 -0.00073 0.00036 -0.00037 1.91619 A103 2.04540 0.00003 0.00030 0.00003 0.00033 2.04573 A104 1.93301 -0.00001 0.00032 -0.00013 0.00019 1.93320 A105 1.86964 -0.00002 0.00000 0.00001 0.00001 1.86965 A106 1.93650 0.00001 -0.00000 0.00021 0.00020 1.93670 A107 1.91635 0.00005 -0.00032 0.00005 -0.00026 1.91609 A108 1.90524 -0.00002 0.00021 -0.00011 0.00010 1.90533 A109 1.90264 -0.00000 -0.00023 -0.00003 -0.00026 1.90238 A110 3.21597 -0.00028 -0.00106 0.00056 -0.00050 3.21547 A111 3.16354 0.00027 0.00006 0.00050 0.00056 3.16410 A112 2.87504 0.00022 -0.00073 0.00034 -0.00038 2.87466 A113 3.07030 -0.00017 0.00160 -0.00072 0.00088 3.07118 D1 0.09484 -0.00028 0.00812 0.00027 0.00839 0.10323 D2 2.46589 -0.00070 0.00836 0.00022 0.00857 2.47446 D3 -1.95126 -0.00038 0.00850 0.00004 0.00854 -1.94272 D4 -0.57535 -0.00017 0.00230 -0.00235 -0.00004 -0.57539 D5 -2.96711 0.00000 0.00183 -0.00223 -0.00040 -2.96751 D6 1.45105 -0.00024 0.00194 -0.00206 -0.00012 1.45093 D7 0.48293 -0.00029 -0.00089 -0.00026 -0.00115 0.48178 D8 -1.59559 0.00033 0.00010 -0.00017 -0.00006 -1.59565 D9 2.63587 0.00012 -0.00039 -0.00010 -0.00048 2.63539 D10 -3.13539 -0.00020 -0.00467 -0.00051 -0.00518 -3.14057 D11 -1.07926 -0.00045 -0.00362 -0.00084 -0.00446 -1.08372 D12 0.99085 -0.00004 -0.00370 -0.00109 -0.00479 0.98606 D13 -0.99055 0.00022 -0.00410 -0.00017 -0.00427 -0.99482 D14 1.06558 -0.00003 -0.00306 -0.00050 -0.00356 1.06203 D15 3.13570 0.00038 -0.00313 -0.00075 -0.00389 3.13181 D16 1.07201 -0.00025 -0.00548 -0.00037 -0.00585 1.06616 D17 3.12814 -0.00050 -0.00444 -0.00070 -0.00513 3.12301 D18 -1.08493 -0.00009 -0.00451 -0.00095 -0.00547 -1.09040 D19 2.48625 0.00119 -0.00024 0.00053 0.00029 2.48654 D20 -1.75113 0.00048 0.00013 0.00053 0.00066 -1.75046 D21 0.26499 0.00030 0.00057 0.00067 0.00124 0.26623 D22 -0.84756 -0.00069 -0.00067 -0.00024 -0.00091 -0.84846 D23 -2.80978 -0.00123 -0.00020 -0.00025 -0.00045 -2.81023 D24 1.27425 -0.00074 -0.00146 -0.00056 -0.00202 1.27223 D25 -2.98074 -0.00002 0.00064 -0.00084 -0.00021 -2.98095 D26 1.34022 -0.00056 0.00110 -0.00086 0.00025 1.34047 D27 -0.85894 -0.00007 -0.00015 -0.00116 -0.00132 -0.86026 D28 1.30784 0.00034 -0.00023 -0.00058 -0.00081 1.30703 D29 -0.65438 -0.00019 0.00023 -0.00059 -0.00036 -0.65473 D30 -2.85353 0.00029 -0.00102 -0.00090 -0.00193 -2.85546 D31 2.46345 -0.00037 -0.00271 -0.00035 -0.00306 2.46039 D32 -1.78877 -0.00083 -0.00224 -0.00053 -0.00276 -1.79153 D33 0.24112 -0.00031 -0.00168 -0.00036 -0.00204 0.23908 D34 0.44940 0.00065 0.00259 0.00035 0.00293 0.45233 D35 -2.98969 0.00031 -0.00080 0.00002 -0.00078 -2.99047 D36 2.52118 0.00057 0.00232 0.00023 0.00256 2.52374 D37 -0.91791 0.00023 -0.00106 -0.00009 -0.00115 -0.91906 D38 -1.55732 0.00035 0.00239 0.00046 0.00286 -1.55446 D39 1.28678 0.00001 -0.00099 0.00013 -0.00085 1.28592 D40 -0.64045 0.00019 0.00174 0.00000 0.00174 -0.63871 D41 -2.74895 -0.00045 0.00185 -0.00004 0.00181 -2.74715 D42 1.39031 -0.00042 0.00243 -0.00027 0.00216 1.39247 D43 -2.79441 0.00068 0.00266 0.00008 0.00274 -2.79167 D44 1.38027 0.00004 0.00277 0.00003 0.00280 1.38307 D45 -0.76365 0.00007 0.00335 -0.00019 0.00316 -0.76049 D46 1.39038 0.00174 0.00161 -0.00007 0.00154 1.39193 D47 -0.71812 0.00110 0.00172 -0.00012 0.00161 -0.71651 D48 -2.86204 0.00113 0.00231 -0.00034 0.00196 -2.86008 D49 -0.22163 -0.00050 -0.00359 0.00041 -0.00317 -0.22480 D50 2.89187 -0.00095 -0.00271 -0.00048 -0.00319 2.88867 D51 -3.12806 0.00029 -0.00101 0.00073 -0.00028 -3.12834 D52 -0.01457 -0.00016 -0.00013 -0.00017 -0.00030 -0.01487 D53 -2.88703 -0.00015 0.00317 0.00028 0.00346 -2.88357 D54 0.28117 -0.00004 0.00320 0.00033 0.00353 0.28470 D55 -0.01151 0.00001 0.00006 0.00002 0.00007 -0.01144 D56 -3.12650 0.00012 0.00008 0.00007 0.00014 -3.12636 D57 0.03438 0.00024 0.00016 0.00024 0.00040 0.03478 D58 -3.02390 0.00044 0.00283 0.00023 0.00308 -3.02082 D59 -3.13582 -0.00022 0.00109 -0.00068 0.00040 -3.13542 D60 0.08909 -0.00002 0.00376 -0.00069 0.00308 0.09217 D61 2.96090 -0.00009 -0.00025 -0.00057 -0.00082 2.96008 D62 -0.04072 -0.00024 -0.00012 -0.00022 -0.00034 -0.04106 D63 -0.29231 -0.00013 -0.00348 -0.00064 -0.00411 -0.29642 D64 2.98926 -0.00028 -0.00334 -0.00030 -0.00363 2.98563 D65 0.93691 0.00011 -0.00095 0.00092 -0.00003 0.93688 D66 -2.27887 -0.00012 0.00056 0.00010 0.00066 -2.27821 D67 -2.08525 0.00024 0.00257 0.00099 0.00355 -2.08170 D68 0.98215 0.00000 0.00408 0.00017 0.00424 0.98640 D69 -2.01493 -0.00002 -0.00330 0.00076 -0.00253 -2.01746 D70 -0.06358 0.00005 -0.00203 0.00014 -0.00189 -0.06547 D71 1.92358 0.00009 -0.00356 0.00070 -0.00286 1.92073 D72 1.16590 0.00009 0.00003 0.00141 0.00144 1.16735 D73 3.11725 0.00016 0.00130 0.00079 0.00209 3.11934 D74 -1.17877 0.00020 -0.00023 0.00135 0.00112 -1.17765 D75 -0.03281 -0.00015 0.00044 -0.00024 0.00019 -0.03262 D76 -3.13637 -0.00015 -0.00040 0.00019 -0.00022 -3.13659 D77 2.95588 0.00002 0.00028 -0.00062 -0.00034 2.95554 D78 -0.14768 0.00002 -0.00056 -0.00019 -0.00075 -0.14843 D79 0.03232 0.00016 0.00003 0.00013 0.00015 0.03247 D80 -3.13593 0.00004 -0.00001 0.00008 0.00008 -3.13585 D81 -2.98764 0.00009 0.00008 0.00048 0.00056 -2.98708 D82 0.12730 -0.00002 0.00004 0.00044 0.00048 0.12778 D83 -3.05930 -0.00002 0.00119 -0.00064 0.00056 -3.05875 D84 0.08842 -0.00004 0.00062 -0.00006 0.00056 0.08898 D85 0.11639 -0.00002 0.00043 -0.00024 0.00019 0.11658 D86 -3.01907 -0.00004 -0.00014 0.00033 0.00019 -3.01888 D87 -3.09660 0.00001 -0.00118 0.00034 -0.00084 -3.09744 D88 0.01596 0.00000 -0.00006 0.00009 0.00003 0.01599 D89 0.05147 -0.00000 -0.00178 0.00095 -0.00083 0.05063 D90 -3.11916 -0.00002 -0.00066 0.00069 0.00004 -3.11912 D91 -2.98925 0.00002 -0.00445 0.00079 -0.00368 -2.99293 D92 -0.46206 -0.00009 0.00651 -0.00085 0.00569 -0.45637 D93 0.18018 0.00004 -0.00552 0.00103 -0.00452 0.17566 D94 2.70737 -0.00008 0.00544 -0.00061 0.00485 2.71223 D95 -0.05650 0.00001 -0.00053 0.00012 -0.00041 -0.05690 D96 3.05537 -0.00000 0.00063 -0.00014 0.00049 3.05586 D97 3.09489 -0.00012 0.00051 -0.00044 0.00008 3.09497 D98 -0.01469 0.00000 0.00055 -0.00038 0.00017 -0.01453 D99 0.77674 0.00036 -0.00117 0.00047 -0.00071 0.77603 D100 2.88793 0.00043 -0.00198 0.00098 -0.00100 2.88693 D101 -1.24181 0.00040 -0.00178 0.00067 -0.00111 -1.24292 D102 -1.19928 -0.00007 0.00028 0.00023 0.00051 -1.19876 D103 0.91192 0.00001 -0.00052 0.00074 0.00022 0.91214 D104 3.06536 -0.00003 -0.00032 0.00043 0.00011 3.06548 D105 2.97663 0.00002 0.00020 0.00051 0.00072 2.97735 D106 -1.19535 0.00010 -0.00060 0.00102 0.00042 -1.19493 D107 0.95809 0.00007 -0.00040 0.00071 0.00032 0.95841 D108 -2.02179 -0.00017 -0.01717 -0.00280 -0.01997 -2.04176 D109 0.10215 -0.00010 -0.01878 -0.00275 -0.02153 0.08063 D110 2.20181 0.00001 -0.01881 -0.00281 -0.02163 2.18018 D111 1.76072 -0.00004 0.01722 0.00113 0.01835 1.77907 D112 -0.55002 -0.00003 0.01672 0.00091 0.01763 -0.53239 D113 -2.46802 0.00000 0.01701 0.00112 0.01813 -2.44989 D114 0.39692 -0.00019 0.00918 -0.00255 0.00663 0.40355 D115 2.48434 -0.00014 0.00904 -0.00207 0.00697 2.49131 D116 -1.77784 -0.00027 0.00945 -0.00162 0.00783 -1.77002 D117 -3.01566 0.00005 0.00863 -0.00228 0.00634 -3.00932 D118 -0.92824 0.00010 0.00849 -0.00180 0.00668 -0.92156 D119 1.09276 -0.00004 0.00889 -0.00135 0.00754 1.10030 D120 -2.51576 0.00005 0.00318 -0.00001 0.00317 -2.51259 D121 -0.46446 0.00001 0.00460 -0.00071 0.00389 -0.46057 D122 1.59637 -0.00001 0.00336 -0.00033 0.00304 1.59941 D123 -0.45860 0.00002 0.00368 0.00018 0.00386 -0.45474 D124 1.59270 -0.00003 0.00510 -0.00052 0.00458 1.59728 D125 -2.62965 -0.00005 0.00386 -0.00014 0.00373 -2.62592 D126 1.57086 -0.00003 0.00427 0.00078 0.00505 1.57591 D127 -2.66102 -0.00008 0.00569 0.00007 0.00576 -2.65526 D128 -0.60019 -0.00010 0.00445 0.00046 0.00492 -0.59528 D129 -2.95300 0.00013 -0.00507 0.00219 -0.00288 -2.95588 D130 -0.87916 0.00013 -0.00407 0.00169 -0.00239 -0.88154 D131 1.18201 0.00018 -0.00510 0.00214 -0.00297 1.17905 D132 0.45515 -0.00009 -0.00435 0.00185 -0.00250 0.45265 D133 2.52899 -0.00009 -0.00335 0.00134 -0.00201 2.52698 D134 -1.69303 -0.00004 -0.00437 0.00180 -0.00258 -1.69561 D135 -3.06385 -0.00012 -0.00282 0.00011 -0.00271 -3.06655 D136 -1.04112 -0.00014 -0.00116 -0.00065 -0.00181 -1.04293 D137 0.99571 -0.00019 -0.00281 0.00003 -0.00278 0.99293 D138 0.14904 0.00005 -0.00441 0.00083 -0.00358 0.14545 D139 2.17177 0.00003 -0.00276 0.00007 -0.00269 2.16908 D140 -2.07459 -0.00002 -0.00440 0.00075 -0.00365 -2.07825 D141 -1.31550 -0.00021 0.00490 -0.00341 0.00149 -1.31401 D142 0.67998 -0.00010 0.00499 -0.00298 0.00201 0.68199 D143 3.05424 -0.00020 0.00477 -0.00352 0.00125 3.05549 D144 1.31671 -0.00002 0.00834 -0.00273 0.00561 1.32232 D145 -2.89372 -0.00004 0.00849 -0.00279 0.00570 -2.88802 D146 -0.80310 -0.00002 0.00811 -0.00258 0.00554 -0.79757 D147 0.83410 -0.00001 -0.00299 0.00095 -0.00204 0.83206 D148 2.92361 0.00003 -0.00319 0.00095 -0.00224 2.92137 D149 -1.28469 0.00002 -0.00347 0.00103 -0.00244 -1.28713 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.062219 0.001800 NO RMS Displacement 0.010857 0.001200 NO Predicted change in Energy=-1.162370D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:26:05 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.117759 14.364121 -1.415678 2 8 0 21.064839 14.139269 -2.540095 3 8 0 20.183098 13.662914 -0.067222 4 8 0 20.074175 15.997407 -1.015819 5 6 0 20.763111 16.998114 -1.773873 6 1 0 20.867553 16.674129 -2.813460 7 1 0 21.764074 17.141970 -1.349202 8 6 0 20.055989 18.347731 -1.695641 9 1 0 20.645762 19.050895 -2.300720 10 8 0 18.697785 18.294107 -2.262967 11 6 0 17.823635 19.095330 -1.505961 12 1 0 17.126387 19.618373 -2.162970 13 7 0 16.990557 18.190311 -0.621353 14 6 0 17.453417 16.973759 -0.238764 15 1 0 18.317759 16.501638 -0.688245 16 7 0 16.751212 16.460677 0.757099 17 6 0 15.740319 17.370450 1.018753 18 6 0 14.581097 17.268710 1.838084 19 8 0 14.173991 16.310738 2.504045 20 7 0 13.834834 18.471246 1.781908 21 1 0 13.033648 18.494397 2.403626 22 6 0 14.116559 19.550489 0.968805 23 7 0 13.312222 20.646198 1.092040 24 1 0 13.461592 21.360419 0.392131 25 1 0 12.363349 20.543935 1.422473 26 7 0 15.123219 19.577453 0.122778 27 6 0 15.899902 18.472685 0.174310 28 6 0 19.813156 18.948445 -0.301057 29 1 0 19.374980 18.177013 0.330128 30 6 0 18.705835 19.965516 -0.611111 31 1 0 18.195463 20.340029 0.279110 32 1 0 19.100602 20.813647 -1.182511 33 8 0 20.938133 19.452175 0.351089 34 78 0 17.484874 14.717620 1.579031 35 7 0 19.357617 15.541659 1.922664 36 7 0 15.531753 13.932214 1.367350 37 7 0 18.469865 12.903867 1.893076 38 1 0 17.911149 12.062151 1.755594 39 1 0 19.184031 12.972384 1.111149 40 1 0 18.953567 12.805982 2.786970 41 1 0 15.372612 13.041784 1.837931 42 1 0 14.904329 14.635946 1.793339 43 1 0 15.280823 13.815843 0.384396 44 1 0 19.475839 16.591842 2.008463 45 1 0 19.735919 15.192791 2.805736 46 1 0 19.981220 15.201151 1.172729 47 15 0 21.321014 18.641857 1.803740 48 8 0 22.460319 17.711184 1.544030 49 8 0 19.996801 18.148029 2.374664 50 8 0 21.751404 19.938841 2.694728 51 6 0 23.021751 20.536133 2.435976 52 1 0 22.990057 21.128365 1.512603 53 1 0 23.242116 21.198254 3.278710 54 1 0 23.802591 19.774017 2.349445 55 8 0 18.540927 14.157435 -1.895538 56 6 0 18.213202 14.521155 -3.239498 57 1 0 18.940152 14.104098 -3.942342 58 1 0 17.218973 14.114656 -3.450056 59 1 0 18.184972 15.612968 -3.355367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1025594 0.0920711 0.0693823 Leave Link 202 at Mon Dec 8 20:26:05 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4937.4652924370 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:26:05 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54256. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.61D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:26:05 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:26:05 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.003246 0.002788 -0.003842 Rot= 1.000000 0.000036 0.000092 0.000055 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30691604337 Leave Link 401 at Mon Dec 8 20:26:07 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51825293331 DIIS: error= 7.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51825293331 IErMin= 1 ErrMin= 7.33D-04 ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.276 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=3.91D-03 OVMax= 4.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.76D-05 CP: 1.00D+00 E= -2465.51875649424 Delta-E= -0.000503560936 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51875649424 IErMin= 2 ErrMin= 8.00D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 2.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.106D+01 Coeff: -0.615D-01 0.106D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=6.94D-04 DE=-5.04D-04 OVMax= 1.13D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.48D-06 CP: 1.00D+00 1.07D+00 E= -2465.51875499299 Delta-E= 0.000001501250 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51875649424 IErMin= 2 ErrMin= 8.00D-05 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-06 BMatP= 4.95D-06 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.482D-01 0.669D+00 0.379D+00 Coeff-En: 0.000D+00 0.570D+00 0.430D+00 Coeff: -0.201D-01 0.611D+00 0.409D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.35D-06 MaxDP=6.28D-04 DE= 1.50D-06 OVMax= 8.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.08D+00 3.30D-01 E= -2465.51876218933 Delta-E= -0.000007196342 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51876218933 IErMin= 4 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-07 BMatP= 4.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.139D+00 0.246D+00 0.627D+00 Coeff: -0.116D-01 0.139D+00 0.246D+00 0.627D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.45D-04 DE=-7.20D-06 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 1.08D+00 4.70D-01 7.15D-01 E= -2465.51876286943 Delta-E= -0.000000680099 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51876286943 IErMin= 5 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 8.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.413D-01 0.112D+00 0.334D+00 0.516D+00 Coeff: -0.386D-02 0.413D-01 0.112D+00 0.334D+00 0.516D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=1.99D-05 DE=-6.80D-07 OVMax= 4.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.08D+00 4.74D-01 7.61D-01 6.53D-01 E= -2465.51876289252 Delta-E= -0.000000023088 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51876289252 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03-0.262D-02 0.214D-01 0.848D-01 0.297D+00 0.599D+00 Coeff: -0.162D-03-0.262D-02 0.214D-01 0.848D-01 0.297D+00 0.599D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=8.05D-06 DE=-2.31D-08 OVMax= 2.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.81D-08 CP: 1.00D+00 1.08D+00 4.76D-01 7.70D-01 7.19D-01 CP: 5.88D-01 E= -2465.51876289575 Delta-E= -0.000000003229 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51876289575 IErMin= 7 ErrMin= 7.65D-07 ErrMax= 7.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.520D-02 0.449D-02 0.270D-01 0.146D+00 0.374D+00 Coeff-Com: 0.454D+00 Coeff: 0.200D-03-0.520D-02 0.449D-02 0.270D-01 0.146D+00 0.374D+00 Coeff: 0.454D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=3.01D-06 DE=-3.23D-09 OVMax= 9.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.08D+00 4.76D-01 7.71D-01 7.23D-01 CP: 6.75D-01 5.22D-01 E= -2465.51876289622 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51876289622 IErMin= 8 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.307D-02 0.276D-03 0.698D-02 0.569D-01 0.164D+00 Coeff-Com: 0.286D+00 0.489D+00 Coeff: 0.148D-03-0.307D-02 0.276D-03 0.698D-02 0.569D-01 0.164D+00 Coeff: 0.286D+00 0.489D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=9.35D-07 DE=-4.66D-10 OVMax= 2.46D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.08D+00 4.76D-01 7.71D-01 7.28D-01 CP: 6.76D-01 5.90D-01 6.24D-01 E= -2465.51876289642 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51876289642 IErMin= 9 ErrMin= 4.98D-08 ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.105D-02-0.386D-03 0.531D-03 0.130D-01 0.431D-01 Coeff-Com: 0.101D+00 0.269D+00 0.574D+00 Coeff: 0.569D-04-0.105D-02-0.386D-03 0.531D-03 0.130D-01 0.431D-01 Coeff: 0.101D+00 0.269D+00 0.574D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=3.04D-07 DE=-2.01D-10 OVMax= 6.09D-07 SCF Done: E(RB3LYP) = -2465.51876290 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0386 KE= 2.373858262793D+03 PE=-1.564497291816D+04 EE= 5.868130600037D+03 Leave Link 502 at Mon Dec 8 20:26:35 2025, MaxMem= 4026531840 cpu: 680.9 elap: 28.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:26:36 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54256. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:26:36 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:26:36 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:26:47 2025, MaxMem= 4026531840 cpu: 252.3 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.18870517D+00 3.82046114D-02 7.58270133D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000196768 -0.000215366 0.000102643 2 8 0.000047021 -0.000053411 0.000000835 3 8 0.000456202 0.000190042 -0.000451587 4 8 -0.000217784 0.000389046 0.000204700 5 6 0.000264416 -0.000150728 -0.000156818 6 1 -0.000052122 0.000069283 0.000029183 7 1 0.000044522 0.000055654 -0.000033495 8 6 0.000504746 -0.000025004 0.000422727 9 1 -0.000117976 -0.000052278 -0.000047163 10 8 -0.000565230 0.000013312 -0.000136707 11 6 0.000928197 0.000558342 0.000986318 12 1 -0.000008142 0.000015414 -0.000027922 13 7 -0.000695075 -0.000660737 -0.001504310 14 6 -0.000295853 -0.000204838 -0.000319962 15 1 0.000090827 0.000056657 -0.000047720 16 7 -0.000699037 -0.000674619 0.001049904 17 6 0.000269769 0.000700442 -0.000551771 18 6 0.000095833 0.000195791 -0.000046563 19 8 -0.000039336 -0.000225254 0.000070687 20 7 -0.000008628 0.000027050 0.000039652 21 1 -0.000025466 -0.000017538 -0.000012799 22 6 0.000171008 -0.000450010 -0.000127444 23 7 0.000058496 0.000338291 0.000295365 24 1 -0.000078527 0.000033313 -0.000106490 25 1 -0.000140037 -0.000032672 -0.000093737 26 7 -0.000026287 -0.000016751 0.000066991 27 6 0.000330650 0.000209615 0.000389548 28 6 -0.000331869 -0.000720304 -0.001215699 29 1 -0.000042245 -0.000031849 0.000056880 30 6 -0.000250089 0.000565116 0.000728479 31 1 0.000093559 -0.000037231 0.000011148 32 1 -0.000052146 -0.000022255 -0.000084066 33 8 0.000224874 -0.000148527 0.000305831 34 78 0.000336401 -0.000010263 -0.000229894 35 7 -0.000161669 0.000489479 0.000145613 36 7 0.000038843 0.000174207 -0.000149221 37 7 0.000229574 -0.000134295 0.000324069 38 1 -0.000077455 0.000008072 0.000008840 39 1 -0.000001025 0.000133457 0.000025677 40 1 -0.000077127 -0.000088935 -0.000072290 41 1 0.000074266 -0.000047850 0.000053354 42 1 -0.000096918 0.000121067 0.000048150 43 1 -0.000084820 -0.000041971 0.000039961 44 1 -0.000186614 0.000041310 -0.000010003 45 1 -0.000037044 -0.000034678 -0.000077553 46 1 0.000054011 -0.000470525 0.000156780 47 15 0.000101317 0.000068782 -0.000416235 48 8 -0.000081899 -0.000023271 -0.000020984 49 8 -0.000151160 -0.000094089 0.000153845 50 8 0.000123581 0.000308697 -0.000002763 51 6 0.000010218 -0.000097552 0.000337920 52 1 0.000154945 0.000056557 -0.000112649 53 1 -0.000149823 0.000015516 -0.000024708 54 1 0.000003499 0.000002340 -0.000080529 55 8 0.000292595 -0.000193274 0.000040216 56 6 -0.000102047 0.000000108 0.000012353 57 1 0.000028307 0.000038663 0.000033517 58 1 0.000003698 0.000034620 0.000037512 59 1 0.000018845 0.000065833 -0.000017616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504310 RMS 0.000301655 Leave Link 716 at Mon Dec 8 20:26:47 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 0.002696413 RMS 0.000408991 Search for a local minimum. Step number 107 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40899D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 DE= -1.34D-05 DEPred=-1.16D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.3995D+00 1.8536D-01 Trust test= 1.16D+00 RLast= 6.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 1 Eigenvalues --- 0.00079 0.00127 0.00143 0.00260 0.00266 Eigenvalues --- 0.00358 0.00675 0.00816 0.00945 0.01040 Eigenvalues --- 0.01261 0.01394 0.01560 0.01619 0.01720 Eigenvalues --- 0.01808 0.01933 0.01962 0.02110 0.02184 Eigenvalues --- 0.02258 0.02403 0.02593 0.02755 0.02961 Eigenvalues --- 0.03058 0.03259 0.03437 0.03534 0.03688 Eigenvalues --- 0.03870 0.04015 0.04156 0.04372 0.04459 Eigenvalues --- 0.05036 0.05166 0.05246 0.05664 0.05924 Eigenvalues --- 0.06015 0.06182 0.06282 0.06549 0.06979 Eigenvalues --- 0.07104 0.07613 0.08147 0.09070 0.09111 Eigenvalues --- 0.09918 0.09937 0.10284 0.10478 0.11028 Eigenvalues --- 0.11263 0.11651 0.12012 0.12116 0.12553 Eigenvalues --- 0.13054 0.13907 0.14327 0.14605 0.15018 Eigenvalues --- 0.15183 0.15515 0.15596 0.15732 0.15767 Eigenvalues --- 0.15887 0.15904 0.15928 0.15995 0.16013 Eigenvalues --- 0.16070 0.16171 0.16273 0.16436 0.16464 Eigenvalues --- 0.16526 0.16871 0.17129 0.17547 0.17885 Eigenvalues --- 0.18387 0.19006 0.19364 0.19964 0.20964 Eigenvalues --- 0.21799 0.21998 0.22053 0.22833 0.23605 Eigenvalues --- 0.24181 0.24399 0.24646 0.24909 0.24952 Eigenvalues --- 0.25207 0.25584 0.26486 0.26713 0.27534 Eigenvalues --- 0.27892 0.28761 0.29354 0.30228 0.31491 Eigenvalues --- 0.32051 0.32671 0.33388 0.33775 0.34105 Eigenvalues --- 0.34184 0.34206 0.34302 0.34329 0.34350 Eigenvalues --- 0.34450 0.34510 0.34570 0.34627 0.34729 Eigenvalues --- 0.35246 0.35262 0.35505 0.35756 0.35903 Eigenvalues --- 0.36753 0.36962 0.39042 0.39814 0.41708 Eigenvalues --- 0.42203 0.42529 0.43075 0.43117 0.43333 Eigenvalues --- 0.43456 0.43528 0.43742 0.43961 0.44022 Eigenvalues --- 0.44304 0.44465 0.45782 0.46744 0.47313 Eigenvalues --- 0.48622 0.49703 0.50702 0.51131 0.52899 Eigenvalues --- 0.54634 0.56052 0.60559 0.61095 0.63440 Eigenvalues --- 0.65289 0.66790 0.70504 0.73845 0.80594 Eigenvalues --- 0.86635 0.99285 1.69119 2.14707 4.53307 Eigenvalues --- 16.68180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.09797135D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.34D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6145577056D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 7.50D-08 Info= 0 Equed=N FErr= 2.18D-09 BErr= 7.30D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.37D-07 Info= 0 Equed=N FErr= 4.70D-10 BErr= 8.33D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.56D-07 Info= 0 Equed=N FErr= 2.00D-10 BErr= 4.43D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.56D-07 Info= 0 Equed=N FErr= 2.49D-11 BErr= 5.39D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00480 -1.16340 1.02483 -1.15411 -0.13198 RFO-DIIS coefs: 0.92919 -0.50933 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01538993 RMS(Int)= 0.00008882 Iteration 2 RMS(Cart)= 0.00032589 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000847 ITry= 1 IFail=0 DXMaxC= 8.95D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81044 0.00004 0.00005 0.00000 0.00005 2.81049 R2 2.87480 -0.00047 -0.00047 -0.00013 -0.00060 2.87421 R3 3.17868 0.00020 -0.00093 0.00040 -0.00053 3.17815 R4 3.13910 -0.00025 0.00102 -0.00032 0.00070 3.13979 R5 2.70613 -0.00035 -0.00054 0.00002 -0.00051 2.70562 R6 2.06717 -0.00005 0.00013 -0.00003 0.00010 2.06727 R7 2.07265 0.00003 0.00007 -0.00003 0.00004 2.07269 R8 2.88306 0.00008 -0.00047 -0.00013 -0.00060 2.88246 R9 2.07732 -0.00007 0.00023 -0.00009 0.00014 2.07746 R10 2.78339 0.00052 -0.00103 0.00044 -0.00059 2.78280 R11 2.90594 -0.00023 0.00050 -0.00073 -0.00023 2.90570 R12 2.65851 0.00016 0.00220 -0.00039 0.00182 2.66033 R13 2.06265 0.00003 -0.00008 0.00005 -0.00003 2.06262 R14 2.86318 0.00052 -0.00225 0.00028 -0.00198 2.86120 R15 2.88841 -0.00002 0.00047 -0.00008 0.00039 2.88880 R16 2.56378 0.00075 0.00061 -0.00007 0.00054 2.56431 R17 2.60641 -0.00005 0.00035 0.00001 0.00036 2.60678 R18 2.04581 0.00007 -0.00049 0.00007 -0.00041 2.04540 R19 2.49851 0.00139 -0.00092 0.00028 -0.00065 2.49786 R20 2.61716 -0.00032 -0.00004 0.00004 -0.00000 2.61715 R21 3.89672 -0.00001 0.00019 -0.00027 -0.00008 3.89665 R22 2.68942 0.00002 -0.00012 -0.00005 -0.00016 2.68926 R23 2.64121 -0.00073 0.00023 -0.00024 -0.00001 2.64120 R24 2.33513 0.00023 -0.00009 0.00011 0.00002 2.33515 R25 2.67659 -0.00012 0.00015 -0.00009 0.00006 2.67665 R26 1.91690 0.00001 -0.00003 0.00001 -0.00003 1.91688 R27 2.60842 -0.00014 0.00021 -0.00005 0.00017 2.60858 R28 2.57913 0.00038 -0.00155 0.00046 -0.00109 2.57804 R29 2.48544 -0.00003 0.00036 -0.00009 0.00027 2.48571 R30 1.91068 0.00009 -0.00038 0.00011 -0.00027 1.91041 R31 1.90853 0.00010 -0.00049 0.00014 -0.00035 1.90819 R32 2.55386 0.00005 -0.00023 0.00001 -0.00022 2.55365 R33 2.05755 0.00007 -0.00050 -0.00001 -0.00051 2.05704 R34 2.90104 0.00028 -0.00172 0.00052 -0.00121 2.89983 R35 2.63521 0.00029 -0.00017 0.00021 0.00004 2.63525 R36 2.06425 -0.00005 0.00021 -0.00011 0.00011 2.06435 R37 2.07153 0.00001 -0.00003 0.00001 -0.00002 2.07151 R38 3.22552 -0.00025 -0.00058 -0.00027 -0.00085 3.22467 R39 3.92057 -0.00025 0.00075 -0.00037 0.00037 3.92095 R40 3.99817 -0.00001 0.00001 0.00002 0.00002 3.99819 R41 3.94520 0.00015 -0.00167 0.00072 -0.00095 3.94425 R42 2.00367 0.00002 0.00048 0.00003 0.00051 2.00418 R43 1.93144 -0.00007 0.00004 -0.00004 0.00000 1.93144 R44 1.95222 0.00007 -0.00146 0.00054 -0.00092 1.95130 R45 1.92681 0.00005 -0.00007 0.00004 -0.00002 1.92679 R46 1.95508 0.00016 -0.00016 0.00013 -0.00004 1.95505 R47 1.92966 -0.00001 -0.00001 -0.00000 -0.00001 1.92965 R48 1.92674 0.00003 -0.00001 0.00002 0.00002 1.92675 R49 2.00537 -0.00001 0.00004 -0.00003 0.00001 2.00538 R50 1.92955 -0.00009 0.00021 -0.00012 0.00010 1.92965 R51 2.82299 -0.00004 -0.00039 -0.00005 -0.00044 2.82255 R52 2.88043 0.00022 0.00033 0.00017 0.00050 2.88093 R53 3.08278 0.00032 0.00093 0.00017 0.00110 3.08388 R54 2.69741 -0.00001 0.00041 -0.00032 0.00008 2.69749 R55 2.07385 0.00012 -0.00029 0.00020 -0.00009 2.07376 R56 2.06765 -0.00004 0.00015 -0.00007 0.00009 2.06773 R57 2.06838 0.00001 -0.00007 0.00003 -0.00004 2.06834 R58 2.70298 -0.00001 -0.00029 0.00002 -0.00027 2.70272 R59 2.06697 -0.00002 0.00011 -0.00002 0.00008 2.06705 R60 2.06842 -0.00002 0.00002 -0.00002 0.00000 2.06842 R61 2.07550 0.00007 -0.00004 0.00006 0.00002 2.07552 A1 2.18111 -0.00033 0.00062 0.00002 0.00064 2.18174 A2 1.92094 -0.00016 -0.00038 -0.00000 -0.00038 1.92056 A3 1.94688 0.00012 -0.00037 0.00008 -0.00029 1.94659 A4 1.81106 0.00005 -0.00022 -0.00018 -0.00040 1.81067 A5 1.81262 0.00030 -0.00030 0.00001 -0.00029 1.81233 A6 1.73644 0.00013 0.00072 0.00007 0.00079 1.73723 A7 2.14151 -0.00202 -0.00053 -0.00018 -0.00071 2.14080 A8 1.91988 -0.00050 0.00017 0.00035 0.00052 1.92041 A9 1.90260 -0.00071 0.00074 0.00003 0.00077 1.90337 A10 1.94771 0.00208 0.00115 -0.00053 0.00062 1.94833 A11 1.89619 0.00021 -0.00153 -0.00019 -0.00172 1.89447 A12 1.93369 -0.00056 -0.00046 0.00012 -0.00034 1.93335 A13 1.86200 -0.00055 -0.00015 0.00022 0.00007 1.86208 A14 1.86394 -0.00076 -0.00046 0.00038 -0.00008 1.86387 A15 1.95567 0.00076 0.00071 -0.00050 0.00021 1.95587 A16 2.05473 0.00047 -0.00109 0.00013 -0.00096 2.05377 A17 1.88179 -0.00017 0.00080 -0.00036 0.00045 1.88224 A18 1.91137 0.00017 0.00028 0.00044 0.00072 1.91210 A19 1.79048 -0.00047 -0.00005 -0.00015 -0.00021 1.79027 A20 1.92301 0.00043 0.00003 -0.00001 0.00001 1.92303 A21 1.92404 -0.00022 -0.00071 0.00007 -0.00064 1.92340 A22 1.89191 0.00127 -0.00062 0.00001 -0.00061 1.89131 A23 1.85525 -0.00036 -0.00008 0.00000 -0.00008 1.85516 A24 1.86130 -0.00097 0.00120 -0.00031 0.00089 1.86218 A25 2.03564 0.00023 -0.00097 0.00027 -0.00071 2.03493 A26 1.89189 0.00019 0.00120 -0.00005 0.00114 1.89303 A27 2.10910 0.00270 -0.00121 0.00049 -0.00074 2.10836 A28 2.27748 -0.00260 0.00031 -0.00045 -0.00016 2.27731 A29 1.86574 -0.00017 -0.00028 0.00004 -0.00024 1.86549 A30 2.14881 0.00013 0.00103 -0.00043 0.00059 2.14940 A31 1.95972 -0.00043 -0.00000 0.00005 0.00005 1.95977 A32 2.17429 0.00029 -0.00101 0.00037 -0.00064 2.17365 A33 1.84943 -0.00020 0.00049 -0.00028 0.00022 1.84965 A34 2.02561 0.00125 0.00161 -0.00060 0.00101 2.02662 A35 2.40338 -0.00106 -0.00235 0.00085 -0.00150 2.40188 A36 2.28676 -0.00054 0.00029 -0.00043 -0.00015 2.28661 A37 1.89712 0.00040 -0.00028 0.00027 -0.00002 1.89710 A38 2.09117 0.00015 -0.00005 0.00016 0.00011 2.09129 A39 2.25756 -0.00011 0.00017 -0.00014 0.00003 2.25759 A40 1.92371 0.00006 -0.00020 0.00004 -0.00016 1.92354 A41 2.10133 0.00005 0.00005 0.00009 0.00014 2.10147 A42 1.99458 0.00008 -0.00002 0.00004 0.00001 1.99459 A43 2.18910 -0.00017 0.00020 -0.00016 0.00003 2.18913 A44 2.09949 0.00009 -0.00017 0.00012 -0.00005 2.09944 A45 2.04232 0.00001 0.00024 -0.00004 0.00019 2.04251 A46 2.15456 -0.00003 -0.00018 0.00012 -0.00006 2.15449 A47 2.08598 0.00001 -0.00002 -0.00009 -0.00011 2.08587 A48 2.00153 0.00001 0.00208 -0.00031 0.00169 2.00322 A49 2.09665 -0.00005 0.00307 -0.00063 0.00236 2.09901 A50 2.02284 -0.00005 0.00309 -0.00069 0.00232 2.02516 A51 1.98077 0.00013 -0.00016 0.00005 -0.00012 1.98065 A52 1.85185 0.00040 0.00004 -0.00008 -0.00003 1.85182 A53 2.21407 -0.00026 -0.00031 0.00025 -0.00005 2.21401 A54 2.21692 -0.00015 0.00025 -0.00017 0.00008 2.21700 A55 1.88863 0.00020 -0.00169 0.00020 -0.00149 1.88714 A56 1.76150 0.00018 0.00089 -0.00009 0.00080 1.76229 A57 2.02399 -0.00023 0.00075 -0.00020 0.00054 2.02453 A58 1.87151 0.00027 -0.00019 -0.00004 -0.00023 1.87128 A59 1.88545 0.00002 -0.00047 -0.00006 -0.00053 1.88492 A60 2.02309 -0.00036 0.00058 0.00020 0.00078 2.02387 A61 1.72883 0.00011 0.00070 -0.00024 0.00046 1.72929 A62 1.98519 -0.00014 -0.00096 0.00053 -0.00043 1.98477 A63 1.92108 0.00005 0.00025 -0.00008 0.00017 1.92125 A64 1.98183 0.00048 -0.00015 -0.00025 -0.00040 1.98143 A65 1.93703 -0.00057 0.00048 -0.00014 0.00034 1.93737 A66 1.90476 0.00005 -0.00022 0.00014 -0.00008 1.90469 A67 1.99049 0.00018 0.00241 -0.00001 0.00239 1.99288 A68 1.62226 0.00010 -0.00089 -0.00014 -0.00103 1.62123 A69 1.51624 -0.00032 0.00003 -0.00014 -0.00010 1.51613 A70 1.46487 0.00014 0.00157 -0.00039 0.00118 1.46605 A71 1.69923 0.00013 -0.00100 0.00089 -0.00011 1.69912 A72 2.10302 -0.00016 -0.00258 -0.00078 -0.00336 2.09966 A73 1.91945 -0.00002 0.00145 -0.00000 0.00144 1.92090 A74 1.86893 -0.00013 0.00168 -0.00042 0.00125 1.87018 A75 1.79968 0.00014 0.00038 0.00054 0.00092 1.80060 A76 1.89431 0.00026 -0.00026 0.00049 0.00023 1.89455 A77 1.86635 -0.00007 -0.00061 0.00033 -0.00028 1.86607 A78 2.00655 -0.00016 0.00122 -0.00075 0.00046 2.00701 A79 1.84018 0.00001 -0.00045 -0.00002 -0.00047 1.83971 A80 1.94493 0.00015 -0.00104 0.00087 -0.00017 1.94476 A81 1.88529 0.00007 0.00042 -0.00014 0.00028 1.88557 A82 1.88220 -0.00004 0.00001 -0.00003 -0.00002 1.88217 A83 1.90164 -0.00003 -0.00016 0.00007 -0.00010 1.90154 A84 2.02461 -0.00011 0.00147 -0.00061 0.00086 2.02546 A85 1.72196 -0.00017 0.00057 -0.00035 0.00022 1.72218 A86 2.02470 0.00018 -0.00175 0.00075 -0.00100 2.02370 A87 1.89941 0.00009 0.00054 -0.00045 0.00009 1.89950 A88 1.87391 -0.00001 0.00012 -0.00004 0.00008 1.87399 A89 1.90969 0.00000 -0.00094 0.00069 -0.00025 1.90944 A90 1.89535 0.00006 0.00054 0.00019 0.00073 1.89608 A91 1.85220 -0.00002 0.00030 -0.00000 0.00029 1.85249 A92 1.71789 0.00006 0.00051 0.00018 0.00069 1.71859 A93 2.12451 -0.00007 0.00025 -0.00015 0.00010 2.12460 A94 1.97040 0.00007 -0.00059 0.00000 -0.00059 1.96981 A95 1.85689 -0.00008 -0.00087 -0.00015 -0.00102 1.85587 A96 2.05836 0.00043 -0.00148 0.00083 -0.00065 2.05771 A97 1.93118 0.00023 -0.00116 0.00066 -0.00050 1.93068 A98 1.86799 -0.00020 0.00086 -0.00044 0.00043 1.86842 A99 1.93678 0.00002 -0.00023 0.00014 -0.00009 1.93669 A100 1.90424 -0.00003 0.00022 -0.00014 0.00007 1.90432 A101 1.90693 -0.00013 0.00089 -0.00054 0.00036 1.90728 A102 1.91619 0.00011 -0.00059 0.00033 -0.00026 1.91593 A103 2.04573 0.00005 0.00037 0.00008 0.00044 2.04617 A104 1.93320 -0.00003 0.00032 -0.00014 0.00018 1.93338 A105 1.86965 -0.00001 -0.00013 0.00008 -0.00004 1.86961 A106 1.93670 0.00000 0.00034 0.00002 0.00036 1.93706 A107 1.91609 0.00006 -0.00031 0.00010 -0.00021 1.91589 A108 1.90533 -0.00002 0.00008 -0.00007 0.00001 1.90535 A109 1.90238 0.00000 -0.00033 0.00002 -0.00031 1.90207 A110 3.21547 -0.00020 -0.00096 0.00075 -0.00021 3.21526 A111 3.16410 0.00026 0.00057 0.00050 0.00107 3.16517 A112 2.87466 0.00025 -0.00075 0.00048 -0.00027 2.87439 A113 3.07118 -0.00018 0.00136 -0.00090 0.00046 3.07164 D1 0.10323 -0.00029 0.01077 0.00006 0.01083 0.11406 D2 2.47446 -0.00080 0.01113 -0.00006 0.01107 2.48553 D3 -1.94272 -0.00043 0.01097 -0.00007 0.01090 -1.93181 D4 -0.57539 -0.00013 -0.00120 -0.00128 -0.00248 -0.57787 D5 -2.96751 -0.00004 -0.00147 -0.00138 -0.00285 -2.97037 D6 1.45093 -0.00020 -0.00139 -0.00121 -0.00261 1.44833 D7 0.48178 -0.00025 0.00056 -0.00018 0.00037 0.48215 D8 -1.59565 0.00023 0.00187 -0.00018 0.00169 -1.59396 D9 2.63539 0.00012 0.00090 -0.00015 0.00074 2.63613 D10 -3.14057 -0.00023 -0.00691 -0.00063 -0.00754 3.13507 D11 -1.08372 -0.00049 -0.00583 -0.00110 -0.00693 -1.09065 D12 0.98606 -0.00015 -0.00613 -0.00162 -0.00776 0.97830 D13 -0.99482 0.00019 -0.00620 -0.00047 -0.00667 -1.00149 D14 1.06203 -0.00007 -0.00512 -0.00094 -0.00606 1.05597 D15 3.13181 0.00027 -0.00542 -0.00146 -0.00689 3.12492 D16 1.06616 -0.00019 -0.00837 -0.00050 -0.00887 1.05729 D17 3.12301 -0.00045 -0.00729 -0.00098 -0.00826 3.11475 D18 -1.09040 -0.00011 -0.00759 -0.00150 -0.00909 -1.09949 D19 2.48654 0.00097 0.00062 0.00030 0.00091 2.48745 D20 -1.75046 0.00037 0.00096 0.00026 0.00122 -1.74925 D21 0.26623 0.00027 0.00158 0.00054 0.00211 0.26835 D22 -0.84846 -0.00060 -0.00086 0.00010 -0.00076 -0.84923 D23 -2.81023 -0.00104 -0.00045 0.00011 -0.00034 -2.81057 D24 1.27223 -0.00058 -0.00228 0.00004 -0.00224 1.26999 D25 -2.98095 -0.00006 0.00034 -0.00089 -0.00055 -2.98150 D26 1.34047 -0.00050 0.00075 -0.00087 -0.00012 1.34034 D27 -0.86026 -0.00004 -0.00107 -0.00094 -0.00202 -0.86228 D28 1.30703 0.00030 -0.00066 -0.00058 -0.00125 1.30579 D29 -0.65473 -0.00014 -0.00025 -0.00057 -0.00082 -0.65556 D30 -2.85546 0.00032 -0.00208 -0.00064 -0.00272 -2.85818 D31 2.46039 -0.00036 -0.00470 0.00026 -0.00445 2.45594 D32 -1.79153 -0.00092 -0.00401 -0.00007 -0.00409 -1.79561 D33 0.23908 -0.00026 -0.00297 -0.00013 -0.00310 0.23599 D34 0.45233 0.00055 0.00463 0.00015 0.00478 0.45711 D35 -2.99047 0.00028 -0.00122 0.00053 -0.00068 -2.99115 D36 2.52374 0.00042 0.00413 0.00007 0.00419 2.52793 D37 -0.91906 0.00016 -0.00172 0.00045 -0.00127 -0.92033 D38 -1.55446 0.00021 0.00443 0.00017 0.00460 -1.54986 D39 1.28592 -0.00005 -0.00142 0.00055 -0.00086 1.28506 D40 -0.63871 0.00019 0.00270 -0.00013 0.00257 -0.63614 D41 -2.74715 -0.00038 0.00288 0.00008 0.00296 -2.74419 D42 1.39247 -0.00037 0.00367 -0.00043 0.00323 1.39571 D43 -2.79167 0.00061 0.00435 -0.00040 0.00395 -2.78772 D44 1.38307 0.00004 0.00453 -0.00020 0.00433 1.38741 D45 -0.76049 0.00005 0.00532 -0.00071 0.00461 -0.75588 D46 1.39193 0.00157 0.00252 -0.00014 0.00238 1.39431 D47 -0.71651 0.00100 0.00270 0.00007 0.00277 -0.71375 D48 -2.86008 0.00101 0.00349 -0.00044 0.00304 -2.85703 D49 -0.22480 -0.00046 -0.00545 0.00089 -0.00456 -0.22936 D50 2.88867 -0.00081 -0.00476 0.00032 -0.00443 2.88424 D51 -3.12834 0.00027 -0.00096 0.00068 -0.00028 -3.12863 D52 -0.01487 -0.00008 -0.00027 0.00012 -0.00015 -0.01502 D53 -2.88357 -0.00025 0.00519 -0.00051 0.00468 -2.87889 D54 0.28470 -0.00012 0.00548 -0.00045 0.00503 0.28972 D55 -0.01144 -0.00002 -0.00018 -0.00009 -0.00027 -0.01171 D56 -3.12636 0.00011 0.00010 -0.00003 0.00007 -3.12629 D57 0.03478 0.00015 0.00062 -0.00010 0.00052 0.03530 D58 -3.02082 0.00032 0.00297 0.00009 0.00306 -3.01776 D59 -3.13542 -0.00021 0.00136 -0.00069 0.00067 -3.13474 D60 0.09217 -0.00005 0.00372 -0.00050 0.00322 0.09539 D61 2.96008 -0.00005 -0.00112 -0.00002 -0.00114 2.95894 D62 -0.04106 -0.00017 -0.00071 0.00003 -0.00068 -0.04174 D63 -0.29642 -0.00006 -0.00388 -0.00041 -0.00429 -0.30071 D64 2.98563 -0.00019 -0.00347 -0.00036 -0.00383 2.98180 D65 0.93688 0.00012 0.00019 0.00036 0.00056 0.93743 D66 -2.27821 -0.00012 0.00133 -0.00062 0.00071 -2.27751 D67 -2.08170 0.00022 0.00323 0.00076 0.00399 -2.07771 D68 0.98640 -0.00002 0.00437 -0.00022 0.00414 0.99053 D69 -2.01746 -0.00003 -0.00223 0.00084 -0.00139 -2.01885 D70 -0.06547 0.00003 -0.00108 0.00006 -0.00102 -0.06649 D71 1.92073 0.00007 -0.00241 0.00084 -0.00158 1.91915 D72 1.16735 0.00011 0.00075 0.00189 0.00265 1.17000 D73 3.11934 0.00017 0.00191 0.00111 0.00303 3.12237 D74 -1.17765 0.00021 0.00058 0.00189 0.00247 -1.17518 D75 -0.03262 -0.00013 0.00012 -0.00020 -0.00009 -0.03270 D76 -3.13659 -0.00012 -0.00061 0.00024 -0.00037 -3.13696 D77 2.95554 0.00002 -0.00034 -0.00026 -0.00060 2.95494 D78 -0.14843 0.00002 -0.00107 0.00018 -0.00088 -0.14931 D79 0.03247 0.00013 0.00054 0.00004 0.00058 0.03306 D80 -3.13585 0.00000 0.00024 -0.00001 0.00024 -3.13562 D81 -2.98708 0.00009 0.00086 0.00014 0.00100 -2.98608 D82 0.12778 -0.00004 0.00056 0.00009 0.00066 0.12843 D83 -3.05875 -0.00003 0.00110 -0.00087 0.00023 -3.05852 D84 0.08898 -0.00004 0.00088 -0.00030 0.00057 0.08956 D85 0.11658 -0.00002 0.00044 -0.00047 -0.00002 0.11655 D86 -3.01888 -0.00003 0.00022 0.00010 0.00032 -3.01856 D87 -3.09744 0.00002 -0.00141 0.00052 -0.00089 -3.09833 D88 0.01599 0.00000 -0.00000 0.00010 0.00010 0.01609 D89 0.05063 0.00001 -0.00165 0.00111 -0.00053 0.05010 D90 -3.11912 -0.00001 -0.00024 0.00070 0.00046 -3.11867 D91 -2.99293 0.00006 -0.00593 0.00173 -0.00422 -2.99716 D92 -0.45637 -0.00011 0.00849 -0.00122 0.00730 -0.44907 D93 0.17566 0.00008 -0.00727 0.00212 -0.00517 0.17049 D94 2.71223 -0.00009 0.00715 -0.00082 0.00635 2.71857 D95 -0.05690 0.00001 -0.00065 0.00021 -0.00044 -0.05734 D96 3.05586 -0.00001 0.00080 -0.00022 0.00058 3.05644 D97 3.09497 -0.00014 0.00003 -0.00037 -0.00034 3.09463 D98 -0.01453 0.00001 0.00038 -0.00030 0.00008 -0.01444 D99 0.77603 0.00029 -0.00130 0.00052 -0.00079 0.77524 D100 2.88693 0.00041 -0.00208 0.00089 -0.00119 2.88574 D101 -1.24292 0.00039 -0.00211 0.00078 -0.00133 -1.24425 D102 -1.19876 -0.00009 0.00025 0.00035 0.00060 -1.19816 D103 0.91214 0.00003 -0.00052 0.00072 0.00019 0.91233 D104 3.06548 0.00000 -0.00056 0.00061 0.00005 3.06553 D105 2.97735 -0.00008 0.00064 0.00032 0.00095 2.97830 D106 -1.19493 0.00004 -0.00014 0.00069 0.00055 -1.19439 D107 0.95841 0.00002 -0.00017 0.00058 0.00040 0.95881 D108 -2.04176 -0.00025 -0.02631 -0.00254 -0.02885 -2.07061 D109 0.08063 -0.00014 -0.02838 -0.00246 -0.03083 0.04979 D110 2.18018 -0.00002 -0.02860 -0.00241 -0.03102 2.14916 D111 1.77907 -0.00012 0.02537 0.00083 0.02620 1.80527 D112 -0.53239 -0.00006 0.02446 0.00089 0.02535 -0.50704 D113 -2.44989 0.00001 0.02513 0.00099 0.02612 -2.42377 D114 0.40355 -0.00020 0.00922 -0.00242 0.00680 0.41035 D115 2.49131 -0.00015 0.00908 -0.00226 0.00681 2.49812 D116 -1.77002 -0.00031 0.01003 -0.00210 0.00792 -1.76209 D117 -3.00932 0.00006 0.00863 -0.00204 0.00659 -3.00274 D118 -0.92156 0.00011 0.00849 -0.00189 0.00660 -0.91496 D119 1.10030 -0.00006 0.00944 -0.00173 0.00771 1.10801 D120 -2.51259 0.00006 0.00293 0.00095 0.00388 -2.50871 D121 -0.46057 0.00002 0.00420 0.00008 0.00428 -0.45629 D122 1.59941 0.00000 0.00284 0.00057 0.00340 1.60282 D123 -0.45474 0.00003 0.00334 0.00075 0.00409 -0.45065 D124 1.59728 -0.00002 0.00460 -0.00012 0.00448 1.60176 D125 -2.62592 -0.00004 0.00325 0.00036 0.00361 -2.62232 D126 1.57591 -0.00005 0.00465 0.00104 0.00569 1.58160 D127 -2.65526 -0.00010 0.00591 0.00017 0.00608 -2.64917 D128 -0.59528 -0.00012 0.00455 0.00065 0.00521 -0.59007 D129 -2.95588 0.00015 -0.00544 0.00291 -0.00253 -2.95841 D130 -0.88154 0.00015 -0.00453 0.00230 -0.00223 -0.88378 D131 1.17905 0.00020 -0.00554 0.00283 -0.00272 1.17633 D132 0.45265 -0.00010 -0.00470 0.00244 -0.00226 0.45039 D133 2.52698 -0.00009 -0.00379 0.00183 -0.00196 2.52502 D134 -1.69561 -0.00004 -0.00480 0.00235 -0.00245 -1.69806 D135 -3.06655 -0.00012 -0.00280 0.00083 -0.00197 -3.06852 D136 -1.04293 -0.00015 -0.00121 -0.00017 -0.00138 -1.04431 D137 0.99293 -0.00018 -0.00270 0.00075 -0.00195 0.99098 D138 0.14545 0.00006 -0.00415 0.00173 -0.00243 0.14303 D139 2.16908 0.00002 -0.00257 0.00073 -0.00184 2.16724 D140 -2.07825 -0.00000 -0.00406 0.00165 -0.00241 -2.08066 D141 -1.31401 -0.00023 0.00501 -0.00374 0.00127 -1.31275 D142 0.68199 -0.00010 0.00569 -0.00343 0.00226 0.68425 D143 3.05549 -0.00020 0.00473 -0.00377 0.00096 3.05645 D144 1.32232 -0.00003 0.00719 -0.00307 0.00413 1.32645 D145 -2.88802 -0.00006 0.00732 -0.00313 0.00419 -2.88383 D146 -0.79757 -0.00004 0.00701 -0.00292 0.00408 -0.79348 D147 0.83206 -0.00003 -0.00049 0.00022 -0.00027 0.83178 D148 2.92137 0.00003 -0.00076 0.00031 -0.00045 2.92092 D149 -1.28713 0.00002 -0.00105 0.00040 -0.00065 -1.28778 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.089467 0.001800 NO RMS Displacement 0.015358 0.001200 NO Predicted change in Energy=-1.438971D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:26:47 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.115917 14.355122 -1.423303 2 8 0 21.063038 14.127008 -2.547063 3 8 0 20.177426 13.654753 -0.074587 4 8 0 20.078064 15.988406 -1.024025 5 6 0 20.760787 16.987027 -1.789894 6 1 0 20.854339 16.662348 -2.830357 7 1 0 21.766934 17.129207 -1.377016 8 6 0 20.057882 18.338141 -1.705919 9 1 0 20.647510 19.041075 -2.311542 10 8 0 18.697427 18.289756 -2.267477 11 6 0 17.828509 19.093399 -1.505245 12 1 0 17.133475 19.622764 -2.159504 13 7 0 16.993112 18.189461 -0.623512 14 6 0 17.453783 16.971142 -0.242902 15 1 0 18.314920 16.496230 -0.695056 16 7 0 16.753623 16.459760 0.754821 17 6 0 15.745733 17.371828 1.020043 18 6 0 14.588436 17.271941 1.842166 19 8 0 14.180603 16.314146 2.507956 20 7 0 13.845386 18.476666 1.789598 21 1 0 13.045970 18.501258 2.413513 22 6 0 14.127688 19.556126 0.976834 23 7 0 13.326611 20.653196 1.102759 24 1 0 13.477531 21.370177 0.406218 25 1 0 12.380131 20.556107 1.440962 26 7 0 15.131925 19.581137 0.127652 27 6 0 15.905708 18.474334 0.176034 28 6 0 19.822221 18.934858 -0.308526 29 1 0 19.383735 18.161964 0.320189 30 6 0 18.717408 19.956360 -0.609675 31 1 0 18.211561 20.327935 0.284420 32 1 0 19.112459 20.806217 -1.178285 33 8 0 20.951203 19.430901 0.342639 34 78 0 17.486454 14.717234 1.578516 35 7 0 19.359947 15.541815 1.917929 36 7 0 15.532288 13.933573 1.369904 37 7 0 18.469501 12.903175 1.893527 38 1 0 17.909781 12.061482 1.759978 39 1 0 19.181749 12.968891 1.109608 40 1 0 18.955626 12.807554 2.786409 41 1 0 15.372901 13.042854 1.839828 42 1 0 14.906620 14.637819 1.797579 43 1 0 15.279452 13.818520 0.387289 44 1 0 19.473976 16.592438 2.007300 45 1 0 19.743512 15.190329 2.797687 46 1 0 19.981179 15.206909 1.164182 47 15 0 21.311325 18.645116 1.813939 48 8 0 22.460002 17.716888 1.590644 49 8 0 19.979255 18.153371 2.368868 50 8 0 21.718635 19.957681 2.693958 51 6 0 22.990069 20.558269 2.448262 52 1 0 22.969339 21.140143 1.518071 53 1 0 23.194773 21.230630 3.286887 54 1 0 23.775611 19.798977 2.382125 55 8 0 18.538575 14.152787 -1.904609 56 6 0 18.211876 14.519668 -3.247810 57 1 0 18.938188 14.102736 -3.951458 58 1 0 17.217046 14.115189 -3.459422 59 1 0 18.185164 15.611720 -3.361852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022573 0.0922573 0.0694595 Leave Link 202 at Mon Dec 8 20:26:47 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.9539307311 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:26:47 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54256. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.62D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:26:47 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:26:47 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.003439 0.002809 -0.006977 Rot= 1.000000 0.000038 0.000137 0.000064 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30723578684 Leave Link 401 at Mon Dec 8 20:26:49 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51774210255 DIIS: error= 9.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51774210255 IErMin= 1 ErrMin= 9.23D-04 ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-04 BMatP= 5.84D-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= 1.273 Goal= None Shift= 0.000 RMSDP=8.16D-05 MaxDP=5.61D-03 OVMax= 6.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.16D-05 CP: 1.00D+00 E= -2465.51876854329 Delta-E= -0.001026440747 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51876854329 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-06 BMatP= 5.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.637D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.636D-01 0.106D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.02D-03 DE=-1.03D-03 OVMax= 1.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.07D+00 E= -2465.51876632187 Delta-E= 0.000002221423 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51876854329 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 9.79D-06 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.489D-01 0.668D+00 0.381D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.180D-01 0.596D+00 0.422D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.03D-06 MaxDP=9.51D-04 DE= 2.22D-06 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.08D+00 3.16D-01 E= -2465.51877964737 Delta-E= -0.000013325502 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51877964737 IErMin= 4 ErrMin= 9.64D-05 ErrMax= 9.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 9.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.140D+00 0.265D+00 0.607D+00 Coeff: -0.118D-01 0.140D+00 0.265D+00 0.607D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=2.37D-04 DE=-1.33D-05 OVMax= 3.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.08D+00 4.72D-01 6.88D-01 E= -2465.51878130524 Delta-E= -0.000001657867 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51878130524 IErMin= 5 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.416D-01 0.123D+00 0.326D+00 0.513D+00 Coeff: -0.393D-02 0.416D-01 0.123D+00 0.326D+00 0.513D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=2.80D-05 DE=-1.66D-06 OVMax= 5.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.08D+00 4.78D-01 7.36D-01 6.52D-01 E= -2465.51878135361 Delta-E= -0.000000048367 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51878135361 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03-0.262D-02 0.237D-01 0.815D-01 0.285D+00 0.612D+00 Coeff: -0.158D-03-0.262D-02 0.237D-01 0.815D-01 0.285D+00 0.612D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.10D-05 DE=-4.84D-08 OVMax= 2.78D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.08D+00 4.79D-01 7.45D-01 7.10D-01 CP: 6.10D-01 E= -2465.51878135945 Delta-E= -0.000000005847 Rises=F Damp=F DIIS: error= 9.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51878135945 IErMin= 7 ErrMin= 9.75D-07 ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 7.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.505D-02 0.497D-02 0.248D-01 0.134D+00 0.369D+00 Coeff-Com: 0.471D+00 Coeff: 0.199D-03-0.505D-02 0.497D-02 0.248D-01 0.134D+00 0.369D+00 Coeff: 0.471D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=3.71D-06 DE=-5.85D-09 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 1.08D+00 4.79D-01 7.45D-01 7.16D-01 CP: 6.89D-01 5.42D-01 E= -2465.51878136055 Delta-E= -0.000000001101 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51878136055 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.302D-02 0.569D-03 0.690D-02 0.545D-01 0.167D+00 Coeff-Com: 0.302D+00 0.472D+00 Coeff: 0.147D-03-0.302D-02 0.569D-03 0.690D-02 0.545D-01 0.167D+00 Coeff: 0.302D+00 0.472D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=1.38D-06 DE=-1.10D-09 OVMax= 3.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.08D+00 4.79D-01 7.45D-01 7.20D-01 CP: 6.90D-01 6.03D-01 5.87D-01 E= -2465.51878136075 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51878136075 IErMin= 9 ErrMin= 7.07D-08 ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-04-0.105D-02-0.293D-03 0.748D-03 0.132D-01 0.461D-01 Coeff-Com: 0.110D+00 0.266D+00 0.566D+00 Coeff: 0.574D-04-0.105D-02-0.293D-03 0.748D-03 0.132D-01 0.461D-01 Coeff: 0.110D+00 0.266D+00 0.566D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=4.00D-07 DE=-1.98D-10 OVMax= 9.26D-07 SCF Done: E(RB3LYP) = -2465.51878136 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0386 KE= 2.373859048103D+03 PE=-1.564393185764D+04 EE= 5.867600097446D+03 Leave Link 502 at Mon Dec 8 20:27:18 2025, MaxMem= 4026531840 cpu: 684.2 elap: 28.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:27:18 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54256. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:27:18 2025, MaxMem= 4026531840 cpu: 8.9 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:27:18 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:27:29 2025, MaxMem= 4026531840 cpu: 252.2 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.18414983D+00 5.98858871D-02 7.60762169D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000489305 -0.000539578 -0.000012104 2 8 0.000064192 -0.000034408 0.000001943 3 8 0.000544406 0.000228291 -0.000349148 4 8 -0.000395188 0.000679662 0.000358340 5 6 0.000312652 -0.000201143 -0.000335224 6 1 -0.000042396 0.000066031 0.000046396 7 1 0.000025637 0.000049358 -0.000001448 8 6 0.000640663 0.000254736 0.000570832 9 1 -0.000168087 -0.000076109 -0.000090327 10 8 -0.000639123 0.000223653 0.000043734 11 6 0.001185388 0.000572162 0.000581534 12 1 -0.000060921 -0.000009828 -0.000008813 13 7 -0.000632038 -0.000867389 -0.001231077 14 6 -0.000170618 -0.000115193 -0.000415676 15 1 0.000181174 0.000086852 -0.000094162 16 7 -0.000950430 -0.000786488 0.001243655 17 6 0.000327909 0.000751335 -0.000620455 18 6 0.000112798 0.000237314 -0.000003968 19 8 -0.000050936 -0.000186446 0.000079030 20 7 -0.000025606 0.000036359 0.000025526 21 1 -0.000039077 -0.000030140 -0.000015219 22 6 0.000243536 -0.000645262 -0.000166052 23 7 0.000098097 0.000497059 0.000394987 24 1 -0.000123674 0.000046494 -0.000166934 25 1 -0.000195754 -0.000047120 -0.000100158 26 7 -0.000029749 -0.000004820 0.000100838 27 6 0.000380686 0.000172018 0.000351735 28 6 -0.000220431 -0.001006488 -0.001067740 29 1 -0.000116649 -0.000088197 0.000042051 30 6 -0.000578390 0.000670390 0.000601631 31 1 0.000138671 -0.000060811 -0.000004143 32 1 -0.000044092 -0.000027588 -0.000106613 33 8 0.000247111 -0.000100570 0.000040203 34 78 0.000347615 -0.000016503 -0.000426463 35 7 -0.000310438 0.000589010 0.000198201 36 7 0.000086553 0.000178866 -0.000135414 37 7 0.000412407 -0.000164432 0.000408965 38 1 -0.000092060 0.000025188 0.000017899 39 1 -0.000051072 0.000166287 0.000030328 40 1 -0.000096284 -0.000141396 -0.000104993 41 1 0.000074889 -0.000051653 0.000062648 42 1 -0.000119638 0.000138384 0.000046915 43 1 -0.000076362 -0.000047643 0.000033641 44 1 -0.000240149 0.000034059 0.000027242 45 1 -0.000035913 -0.000042902 -0.000109385 46 1 0.000124574 -0.000616509 0.000059948 47 15 0.000207998 0.000094020 -0.000084544 48 8 -0.000131055 0.000000964 -0.000066314 49 8 -0.000101248 -0.000080397 0.000123094 50 8 0.000131682 0.000195015 -0.000022484 51 6 -0.000068860 -0.000110404 0.000386671 52 1 0.000210149 0.000076657 -0.000149142 53 1 -0.000183850 0.000012795 -0.000036988 54 1 0.000020968 0.000004728 -0.000098628 55 8 0.000425077 -0.000081618 0.000120865 56 6 -0.000114708 -0.000052987 -0.000043368 57 1 0.000030601 0.000038517 0.000047140 58 1 0.000001604 0.000032025 0.000024485 59 1 0.000017064 0.000075791 -0.000003496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243655 RMS 0.000335093 Leave Link 716 at Mon Dec 8 20:27:29 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002487705 RMS 0.000355300 Search for a local minimum. Step number 108 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35530D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 DE= -1.85D-05 DEPred=-1.44D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 2.3995D+00 2.5018D-01 Trust test= 1.28D+00 RLast= 8.34D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 -1 Eigenvalues --- 0.00067 0.00125 0.00141 0.00254 0.00267 Eigenvalues --- 0.00355 0.00677 0.00802 0.00832 0.00992 Eigenvalues --- 0.01182 0.01408 0.01557 0.01609 0.01726 Eigenvalues --- 0.01784 0.01915 0.01960 0.02110 0.02183 Eigenvalues --- 0.02245 0.02407 0.02590 0.02759 0.02981 Eigenvalues --- 0.03060 0.03260 0.03441 0.03530 0.03689 Eigenvalues --- 0.03868 0.04012 0.04153 0.04374 0.04450 Eigenvalues --- 0.05040 0.05139 0.05236 0.05660 0.05918 Eigenvalues --- 0.06011 0.06207 0.06313 0.06531 0.06971 Eigenvalues --- 0.07024 0.07638 0.08237 0.09073 0.09123 Eigenvalues --- 0.09918 0.09934 0.10283 0.10480 0.11014 Eigenvalues --- 0.11279 0.11651 0.11978 0.12091 0.12537 Eigenvalues --- 0.13047 0.13900 0.14112 0.14613 0.15034 Eigenvalues --- 0.15261 0.15573 0.15604 0.15734 0.15770 Eigenvalues --- 0.15886 0.15915 0.15936 0.15994 0.16020 Eigenvalues --- 0.16089 0.16172 0.16256 0.16431 0.16467 Eigenvalues --- 0.16526 0.16897 0.17099 0.17515 0.17861 Eigenvalues --- 0.18437 0.19004 0.19362 0.20023 0.20997 Eigenvalues --- 0.21840 0.21976 0.22057 0.22806 0.23611 Eigenvalues --- 0.24228 0.24394 0.24611 0.24920 0.24985 Eigenvalues --- 0.25181 0.25442 0.26485 0.26673 0.27365 Eigenvalues --- 0.28010 0.28851 0.29679 0.30317 0.31314 Eigenvalues --- 0.32048 0.32675 0.33374 0.33742 0.34087 Eigenvalues --- 0.34185 0.34206 0.34297 0.34329 0.34353 Eigenvalues --- 0.34451 0.34506 0.34552 0.34627 0.34714 Eigenvalues --- 0.35187 0.35239 0.35503 0.35764 0.35967 Eigenvalues --- 0.36711 0.36938 0.39352 0.39769 0.41658 Eigenvalues --- 0.42146 0.42571 0.43024 0.43126 0.43310 Eigenvalues --- 0.43452 0.43511 0.43723 0.43947 0.43980 Eigenvalues --- 0.44304 0.44424 0.45742 0.46813 0.47401 Eigenvalues --- 0.48231 0.49729 0.50801 0.51158 0.53262 Eigenvalues --- 0.54991 0.56153 0.60711 0.61174 0.63344 Eigenvalues --- 0.65347 0.66789 0.70397 0.74340 0.82848 Eigenvalues --- 0.91681 0.97852 1.67312 2.13353 4.65497 Eigenvalues --- 15.49212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.90897931D-05. NNeg= 0 NGDIIS=10 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= 0.7813949528D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.71D-08 Info= 0 Equed=N FErr= 2.64D-09 BErr= 2.62D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.25D-08 Info= 0 Equed=N FErr= 2.01D-09 BErr= 6.76D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.59D-08 Info= 0 Equed=N FErr= 8.74D-10 BErr= 8.22D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.72D-07 Info= 0 Equed=N FErr= 1.82D-10 BErr= 3.92D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.74D-07 Info= 0 Equed=N FErr= 4.03D-11 BErr= 7.59D-17 Old DIIS coefficients: 3.56630 -3.93882 1.76550 -0.57310 0.31814 Old DIIS coefficients: -0.13801 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16629 -2.00000 1.07242 -0.34812 0.19325 RFO-DIIS coefs: -0.08383 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02767195 RMS(Int)= 0.00030386 Iteration 2 RMS(Cart)= 0.00106637 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000479 ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81049 0.00004 0.00004 0.00004 0.00008 2.81057 R2 2.87421 -0.00039 -0.00043 -0.00063 -0.00106 2.87314 R3 3.17815 0.00039 -0.00026 0.00019 -0.00007 3.17809 R4 3.13979 -0.00038 0.00035 0.00023 0.00058 3.14037 R5 2.70562 -0.00020 -0.00033 -0.00029 -0.00062 2.70500 R6 2.06727 -0.00007 0.00006 0.00004 0.00010 2.06737 R7 2.07269 0.00003 0.00002 0.00001 0.00003 2.07272 R8 2.88246 -0.00005 -0.00046 -0.00068 -0.00114 2.88132 R9 2.07746 -0.00009 0.00007 0.00002 0.00009 2.07755 R10 2.78280 0.00042 -0.00031 -0.00021 -0.00052 2.78228 R11 2.90570 -0.00046 -0.00038 -0.00091 -0.00129 2.90441 R12 2.66033 -0.00019 0.00121 0.00115 0.00236 2.66268 R13 2.06262 0.00004 -0.00001 0.00003 0.00001 2.06263 R14 2.86120 0.00065 -0.00135 -0.00147 -0.00282 2.85838 R15 2.88880 -0.00005 0.00026 0.00016 0.00042 2.88922 R16 2.56431 0.00066 0.00038 0.00035 0.00072 2.56504 R17 2.60678 -0.00012 0.00027 0.00029 0.00056 2.60733 R18 2.04540 0.00015 -0.00026 -0.00026 -0.00052 2.04487 R19 2.49786 0.00152 -0.00037 -0.00014 -0.00050 2.49736 R20 2.61715 -0.00026 -0.00000 -0.00003 -0.00003 2.61712 R21 3.89665 0.00000 -0.00007 -0.00022 -0.00029 3.89635 R22 2.68926 0.00007 -0.00014 -0.00015 -0.00028 2.68898 R23 2.64120 -0.00068 -0.00005 -0.00026 -0.00031 2.64089 R24 2.33515 0.00020 0.00004 0.00008 0.00011 2.33526 R25 2.67665 -0.00014 0.00003 -0.00002 0.00002 2.67666 R26 1.91688 0.00002 -0.00002 -0.00001 -0.00003 1.91685 R27 2.60858 -0.00017 0.00011 0.00011 0.00022 2.60880 R28 2.57804 0.00054 -0.00069 -0.00058 -0.00127 2.57676 R29 2.48571 -0.00005 0.00019 0.00018 0.00037 2.48608 R30 1.91041 0.00013 -0.00017 -0.00015 -0.00032 1.91009 R31 1.90819 0.00015 -0.00022 -0.00019 -0.00041 1.90777 R32 2.55365 0.00005 -0.00015 -0.00018 -0.00034 2.55331 R33 2.05704 0.00013 -0.00037 -0.00043 -0.00080 2.05624 R34 2.89983 0.00045 -0.00073 -0.00046 -0.00119 2.89864 R35 2.63525 0.00035 0.00010 0.00030 0.00040 2.63566 R36 2.06435 -0.00009 0.00005 -0.00003 0.00002 2.06437 R37 2.07151 0.00002 -0.00001 0.00000 -0.00001 2.07150 R38 3.22467 -0.00003 -0.00063 -0.00069 -0.00132 3.22334 R39 3.92095 -0.00040 0.00016 -0.00031 -0.00015 3.92080 R40 3.99819 -0.00005 0.00003 0.00002 0.00006 3.99825 R41 3.94425 0.00024 -0.00046 -0.00022 -0.00068 3.94357 R42 2.00418 0.00001 0.00035 0.00044 0.00079 2.00497 R43 1.93144 -0.00009 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0.00003 -0.00044 -0.00019 -0.00063 1.91852 D72 1.17000 0.00013 0.00229 0.00600 0.00829 1.17829 D73 3.12237 0.00018 0.00235 0.00557 0.00792 3.13029 D74 -1.17518 0.00021 0.00225 0.00575 0.00800 -1.16718 D75 -0.03270 -0.00010 -0.00012 -0.00012 -0.00024 -0.03294 D76 -3.13696 -0.00008 -0.00020 -0.00002 -0.00023 -3.13718 D77 2.95494 0.00002 -0.00051 -0.00025 -0.00076 2.95418 D78 -0.14931 0.00004 -0.00059 -0.00016 -0.00075 -0.15006 D79 0.03306 0.00010 0.00046 0.00062 0.00108 0.03414 D80 -3.13562 -0.00002 0.00017 0.00012 0.00029 -3.13533 D81 -2.98608 0.00007 0.00080 0.00079 0.00159 -2.98449 D82 0.12843 -0.00005 0.00051 0.00028 0.00080 0.12923 D83 -3.05852 -0.00004 -0.00012 -0.00085 -0.00097 -3.05949 D84 0.08956 -0.00005 0.00031 -0.00005 0.00026 0.08982 D85 0.11655 -0.00002 -0.00019 -0.00076 -0.00095 0.11560 D86 -3.01856 -0.00003 0.00024 0.00004 0.00028 -3.01828 D87 -3.09833 0.00003 -0.00054 -0.00039 -0.00093 -3.09926 D88 0.01609 0.00000 0.00012 0.00013 0.00026 0.01635 D89 0.05010 0.00002 -0.00008 0.00045 0.00037 0.05047 D90 -3.11867 -0.00001 0.00058 0.00097 0.00156 -3.11711 D91 -2.99716 0.00011 -0.00253 -0.00197 -0.00451 -3.00167 D92 -0.44907 -0.00013 0.00532 0.00638 0.01172 -0.43735 D93 0.17049 0.00014 -0.00317 -0.00247 -0.00566 0.16483 D94 2.71857 -0.00010 0.00468 0.00588 0.01058 2.72915 D95 -0.05734 0.00001 -0.00028 -0.00003 -0.00031 -0.05765 D96 3.05644 -0.00001 0.00041 0.00051 0.00092 3.05735 D97 3.09463 -0.00013 -0.00038 -0.00077 -0.00115 3.09348 D98 -0.01444 0.00001 -0.00003 -0.00016 -0.00019 -0.01463 D99 0.77524 0.00018 -0.00042 -0.00052 -0.00094 0.77431 D100 2.88574 0.00034 -0.00068 -0.00066 -0.00135 2.88439 D101 -1.24425 0.00033 -0.00081 -0.00070 -0.00151 -1.24576 D102 -1.19816 -0.00010 0.00049 0.00092 0.00140 -1.19676 D103 0.91233 0.00005 0.00022 0.00077 0.00099 0.91332 D104 3.06553 0.00004 0.00009 0.00073 0.00083 3.06635 D105 2.97830 -0.00017 0.00073 0.00078 0.00150 2.97981 D106 -1.19439 -0.00001 0.00046 0.00063 0.00110 -1.19329 D107 0.95881 -0.00002 0.00033 0.00059 0.00093 0.95974 D108 -2.07061 -0.00023 -0.02152 -0.03115 -0.05267 -2.12328 D109 0.04979 -0.00013 -0.02284 -0.03310 -0.05594 -0.00615 D110 2.14916 0.00001 -0.02299 -0.03305 -0.05603 2.09313 D111 1.80527 -0.00014 0.01904 0.02790 0.04695 1.85222 D112 -0.50704 -0.00001 0.01846 0.02729 0.04575 -0.46129 D113 -2.42377 0.00005 0.01910 0.02812 0.04721 -2.37656 D114 0.41035 -0.00020 0.00415 0.00490 0.00905 0.41940 D115 2.49812 -0.00015 0.00403 0.00473 0.00875 2.50688 D116 -1.76209 -0.00034 0.00478 0.00584 0.01061 -1.75148 D117 -3.00274 0.00007 0.00410 0.00487 0.00897 -2.99376 D118 -0.91496 0.00011 0.00398 0.00470 0.00868 -0.90628 D119 1.10801 -0.00008 0.00474 0.00580 0.01054 1.11855 D120 -2.50871 0.00007 0.00299 0.00484 0.00783 -2.50088 D121 -0.45629 0.00002 0.00296 0.00443 0.00739 -0.44890 D122 1.60282 0.00001 0.00249 0.00395 0.00644 1.60925 D123 -0.45065 0.00003 0.00287 0.00447 0.00733 -0.44332 D124 1.60176 -0.00001 0.00284 0.00406 0.00690 1.60866 D125 -2.62232 -0.00002 0.00237 0.00357 0.00594 -2.61638 D126 1.58160 -0.00007 0.00402 0.00617 0.01019 1.59179 D127 -2.64917 -0.00011 0.00399 0.00576 0.00976 -2.63942 D128 -0.59007 -0.00013 0.00352 0.00528 0.00880 -0.58127 D129 -2.95841 0.00016 -0.00106 -0.00019 -0.00125 -2.95967 D130 -0.88378 0.00017 -0.00106 -0.00041 -0.00147 -0.88525 D131 1.17633 0.00022 -0.00123 -0.00049 -0.00172 1.17461 D132 0.45039 -0.00010 -0.00101 -0.00021 -0.00122 0.44917 D133 2.52502 -0.00009 -0.00101 -0.00043 -0.00144 2.52358 D134 -1.69806 -0.00004 -0.00118 -0.00051 -0.00169 -1.69974 D135 -3.06852 -0.00010 -0.00091 -0.00024 -0.00115 -3.06967 D136 -1.04431 -0.00015 -0.00076 -0.00065 -0.00141 -1.04572 D137 0.99098 -0.00015 -0.00086 -0.00032 -0.00118 0.98980 D138 0.14303 0.00007 -0.00091 0.00027 -0.00064 0.14239 D139 2.16724 0.00001 -0.00076 -0.00014 -0.00090 2.16634 D140 -2.08066 0.00001 -0.00086 0.00019 -0.00067 -2.08133 D141 -1.31275 -0.00021 0.00261 0.00004 0.00264 -1.31010 D142 0.68425 -0.00013 0.00339 0.00093 0.00432 0.68857 D143 3.05645 -0.00020 0.00235 -0.00019 0.00217 3.05862 D144 1.32645 -0.00005 -0.00038 -0.00098 -0.00135 1.32509 D145 -2.88383 -0.00008 -0.00035 -0.00097 -0.00131 -2.88514 D146 -0.79348 -0.00006 -0.00042 -0.00090 -0.00132 -0.79480 D147 0.83178 -0.00004 0.00041 -0.00052 -0.00011 0.83168 D148 2.92092 0.00002 0.00033 -0.00059 -0.00025 2.92067 D149 -1.28778 0.00002 0.00021 -0.00075 -0.00054 -1.28832 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.169112 0.001800 NO RMS Displacement 0.027582 0.001200 NO Predicted change in Energy=-1.940472D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:27:29 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.113077 14.339795 -1.436813 2 8 0 21.059570 14.105936 -2.559977 3 8 0 20.169199 13.641276 -0.087537 4 8 0 20.085331 15.973489 -1.038532 5 6 0 20.756886 16.968126 -1.818712 6 1 0 20.830043 16.642768 -2.860650 7 1 0 21.772215 17.106484 -1.427537 8 6 0 20.062204 18.322037 -1.723076 9 1 0 20.650987 19.025045 -2.329520 10 8 0 18.697598 18.283296 -2.274502 11 6 0 17.838262 19.090368 -1.502785 12 1 0 17.146647 19.630853 -2.151563 13 7 0 16.998715 18.187718 -0.626247 14 6 0 17.454686 16.966045 -0.249380 15 1 0 18.310743 16.486866 -0.705994 16 7 0 16.756995 16.457343 0.751085 17 6 0 15.755082 17.374224 1.022208 18 6 0 14.600936 17.277834 1.848907 19 8 0 14.191335 16.320146 2.513877 20 7 0 13.863794 18.486444 1.802498 21 1 0 13.066607 18.513211 2.429144 22 6 0 14.148182 19.566409 0.990937 23 7 0 13.353247 20.666532 1.121773 24 1 0 13.506209 21.387186 0.429724 25 1 0 12.410671 20.577856 1.472312 26 7 0 15.148799 19.588141 0.137104 27 6 0 15.916930 18.477385 0.179681 28 6 0 19.838812 18.909591 -0.320548 29 1 0 19.399194 18.133509 0.302693 30 6 0 18.738560 19.939749 -0.605240 31 1 0 18.241132 20.305302 0.296047 32 1 0 19.134511 20.792838 -1.168348 33 8 0 20.975073 19.391111 0.329312 34 78 0 17.488560 14.715220 1.576369 35 7 0 19.362499 15.541005 1.909867 36 7 0 15.532147 13.935431 1.374105 37 7 0 18.470022 12.900916 1.892542 38 1 0 17.909089 12.059397 1.762824 39 1 0 19.179727 12.963707 1.106075 40 1 0 18.958675 12.807287 2.784265 41 1 0 15.372247 13.045408 1.845198 42 1 0 14.909810 14.641684 1.803423 43 1 0 15.275497 13.820323 0.392495 44 1 0 19.468935 16.592426 2.004043 45 1 0 19.753423 15.186373 2.785067 46 1 0 19.980749 15.214118 1.150866 47 15 0 21.294929 18.650501 1.832198 48 8 0 22.458523 17.728329 1.673200 49 8 0 19.949997 18.161709 2.359325 50 8 0 21.661463 19.990503 2.690467 51 6 0 22.933331 20.598755 2.467269 52 1 0 22.934966 21.155194 1.521373 53 1 0 23.105283 21.295729 3.293103 54 1 0 23.728534 19.846975 2.445646 55 8 0 18.534850 14.144777 -1.919301 56 6 0 18.208490 14.517650 -3.260720 57 1 0 18.933067 14.101147 -3.966493 58 1 0 17.212365 14.116851 -3.473115 59 1 0 18.184485 15.610185 -3.371175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1017428 0.0925921 0.0695752 Leave Link 202 at Mon Dec 8 20:27:29 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4936.1233751992 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:27:29 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= 19306 NPrTT= 120500 LenC2= 16215 LenP2D= 54250. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.63D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 568 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:27:29 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:27:30 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.007643 0.006553 -0.020068 Rot= 1.000000 -0.000021 0.000268 0.000141 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30772190808 Leave Link 401 at Mon Dec 8 20:27:31 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51544216551 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51544216551 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.268 Goal= None Shift= 0.000 GapD= 1.268 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.45D-04 MaxDP=1.00D-02 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 E= -2465.51877069517 Delta-E= -0.003328529660 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51877069517 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.638D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.636D-01 0.106D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=1.99D-03 DE=-3.33D-03 OVMax= 3.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 1.07D+00 E= -2465.51876176878 Delta-E= 0.000008926390 Rises=F Damp=F DIIS: error= 5.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51877069517 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 5.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-05 BMatP= 3.24D-05 IDIUse=3 WtCom= 2.91D-01 WtEn= 7.09D-01 Coeff-Com: -0.498D-01 0.671D+00 0.379D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.145D-01 0.595D+00 0.419D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.84D-03 DE= 8.93D-06 OVMax= 2.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.08D-06 CP: 1.00D+00 1.08D+00 3.13D-01 E= -2465.51880750301 Delta-E= -0.000045734231 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51880750301 IErMin= 4 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.126D-01 0.146D+00 0.262D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.114D+00 0.886D+00 Coeff: -0.126D-01 0.146D+00 0.261D+00 0.605D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=4.49D-04 DE=-4.57D-05 OVMax= 6.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.08D+00 4.68D-01 6.89D-01 E= -2465.51881282862 Delta-E= -0.000005325604 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51881282862 IErMin= 5 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 7.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02 0.424D-01 0.126D+00 0.345D+00 0.491D+00 Coeff: -0.417D-02 0.424D-01 0.126D+00 0.345D+00 0.491D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=7.36D-05 DE=-5.33D-06 OVMax= 8.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 1.00D+00 1.08D+00 4.73D-01 7.44D-01 6.36D-01 E= -2465.51881304184 Delta-E= -0.000000213218 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51881304184 IErMin= 6 ErrMin= 4.14D-06 ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03-0.308D-02 0.229D-01 0.825D-01 0.244D+00 0.654D+00 Coeff: -0.148D-03-0.308D-02 0.229D-01 0.825D-01 0.244D+00 0.654D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.77D-05 DE=-2.13D-07 OVMax= 3.85D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.08D+00 4.74D-01 7.53D-01 6.83D-01 CP: 6.61D-01 E= -2465.51881305612 Delta-E= -0.000000014285 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51881305612 IErMin= 7 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.514D-02 0.457D-02 0.243D-01 0.110D+00 0.386D+00 Coeff-Com: 0.480D+00 Coeff: 0.206D-03-0.514D-02 0.457D-02 0.243D-01 0.110D+00 0.386D+00 Coeff: 0.480D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=6.19D-06 DE=-1.43D-08 OVMax= 1.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.00D-08 CP: 1.00D+00 1.08D+00 4.74D-01 7.54D-01 6.87D-01 CP: 7.31D-01 5.62D-01 E= -2465.51881305864 Delta-E= -0.000000002523 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51881305864 IErMin= 8 ErrMin= 4.89D-07 ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.297D-02 0.608D-03 0.713D-02 0.445D-01 0.175D+00 Coeff-Com: 0.300D+00 0.476D+00 Coeff: 0.145D-03-0.297D-02 0.608D-03 0.713D-02 0.445D-01 0.175D+00 Coeff: 0.300D+00 0.476D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=2.64D-06 DE=-2.52D-09 OVMax= 6.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.08D+00 4.74D-01 7.54D-01 6.91D-01 CP: 7.35D-01 6.11D-01 5.78D-01 E= -2465.51881305882 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51881305882 IErMin= 9 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-04-0.109D-02-0.214D-03 0.108D-02 0.119D-01 0.520D-01 Coeff-Com: 0.114D+00 0.283D+00 0.539D+00 Coeff: 0.591D-04-0.109D-02-0.214D-03 0.108D-02 0.119D-01 0.520D-01 Coeff: 0.114D+00 0.283D+00 0.539D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=7.40D-07 DE=-1.80D-10 OVMax= 1.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.71D-09 CP: 1.00D+00 1.08D+00 4.74D-01 7.54D-01 6.92D-01 CP: 7.36D-01 6.15D-01 6.68D-01 7.17D-01 E= -2465.51881305900 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51881305900 IErMin=10 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-05-0.899D-04-0.225D-03-0.651D-03-0.114D-02-0.140D-02 Coeff-Com: 0.123D-01 0.820D-01 0.323D+00 0.586D+00 Coeff: 0.826D-05-0.899D-04-0.225D-03-0.651D-03-0.114D-02-0.140D-02 Coeff: 0.123D-01 0.820D-01 0.323D+00 0.586D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=3.20D-07 DE=-1.73D-10 OVMax= 5.79D-07 SCF Done: E(RB3LYP) = -2465.51881306 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0386 KE= 2.373858822363D+03 PE=-1.564223773967D+04 EE= 5.866736729046D+03 Leave Link 502 at Mon Dec 8 20:28:03 2025, MaxMem= 4026531840 cpu: 759.0 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:28:03 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= 19306 NPrTT= 120500 LenC2= 16215 LenP2D= 54250. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:28:03 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:28:03 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:28:14 2025, MaxMem= 4026531840 cpu: 252.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.17646725D+00 9.32239050D-02 7.59860130D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000826316 -0.000829693 -0.000161465 2 8 0.000072746 -0.000000305 0.000008122 3 8 0.000682832 0.000255826 -0.000097493 4 8 -0.000664381 0.000973663 0.000455403 5 6 0.000420910 -0.000280878 -0.000511872 6 1 -0.000065557 0.000041647 0.000054031 7 1 0.000000327 0.000042918 0.000075154 8 6 0.000739547 0.000547233 0.000606227 9 1 -0.000195760 -0.000082642 -0.000117544 10 8 -0.000650766 0.000506524 0.000266608 11 6 0.001445888 0.000541330 0.000021754 12 1 -0.000120625 -0.000032180 0.000031908 13 7 -0.000596828 -0.001057374 -0.000778907 14 6 -0.000029722 -0.000003821 -0.000501344 15 1 0.000265067 0.000074869 -0.000136942 16 7 -0.001136615 -0.000808420 0.001266775 17 6 0.000396993 0.000674365 -0.000569900 18 6 0.000092158 0.000254108 0.000051340 19 8 -0.000059607 -0.000076166 0.000072678 20 7 -0.000035412 0.000020303 0.000006405 21 1 -0.000047098 -0.000033663 -0.000010673 22 6 0.000293329 -0.000768995 -0.000204700 23 7 0.000152951 0.000628046 0.000505854 24 1 -0.000163743 0.000049084 -0.000222225 25 1 -0.000242032 -0.000065758 -0.000118102 26 7 -0.000043938 0.000010870 0.000117776 27 6 0.000426113 0.000078038 0.000263977 28 6 0.000006265 -0.001183361 -0.000691423 29 1 -0.000170054 -0.000130218 0.000029921 30 6 -0.000929386 0.000744997 0.000411249 31 1 0.000165564 -0.000081066 -0.000022233 32 1 -0.000020633 -0.000039589 -0.000112269 33 8 0.000248993 -0.000027113 -0.000410094 34 78 0.000299829 -0.000028956 -0.000557018 35 7 -0.000418097 0.000756851 0.000108742 36 7 0.000142227 0.000111616 -0.000092794 37 7 0.000482115 -0.000197848 0.000422955 38 1 -0.000096815 0.000046965 0.000044614 39 1 -0.000092885 0.000176224 0.000045181 40 1 -0.000089499 -0.000178110 -0.000122964 41 1 0.000062877 -0.000042113 0.000055745 42 1 -0.000120275 0.000135426 0.000034702 43 1 -0.000053517 -0.000045623 0.000019224 44 1 -0.000218507 -0.000039595 0.000094737 45 1 -0.000008837 -0.000038042 -0.000126303 46 1 0.000164831 -0.000720924 -0.000004904 47 15 0.000191761 0.000073956 0.000453569 48 8 -0.000126544 0.000054646 -0.000147790 49 8 -0.000003459 -0.000085881 0.000030951 50 8 0.000075939 0.000022198 -0.000100244 51 6 -0.000143960 -0.000133891 0.000383354 52 1 0.000235440 0.000075763 -0.000154359 53 1 -0.000185443 0.000002905 -0.000046113 54 1 0.000040945 0.000005587 -0.000099868 55 8 0.000523972 0.000107397 0.000232288 56 6 -0.000102102 -0.000115092 -0.000111634 57 1 0.000023043 0.000027938 0.000044702 58 1 -0.000002112 0.000021702 -0.000013974 59 1 0.000007863 0.000064321 0.000029210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445888 RMS 0.000372623 Leave Link 716 at Mon Dec 8 20:28:14 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002017844 RMS 0.000296305 Search for a local minimum. Step number 109 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29631D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 DE= -3.17D-05 DEPred=-1.94D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.3995D+00 4.4221D-01 Trust test= 1.63D+00 RLast= 1.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 1 Eigenvalues --- 0.00071 0.00125 0.00142 0.00250 0.00268 Eigenvalues --- 0.00336 0.00621 0.00720 0.00823 0.00977 Eigenvalues --- 0.01164 0.01421 0.01554 0.01606 0.01732 Eigenvalues --- 0.01768 0.01906 0.01959 0.02105 0.02186 Eigenvalues --- 0.02238 0.02409 0.02579 0.02770 0.02993 Eigenvalues --- 0.03063 0.03264 0.03433 0.03525 0.03689 Eigenvalues --- 0.03856 0.04016 0.04141 0.04380 0.04431 Eigenvalues --- 0.05055 0.05105 0.05233 0.05658 0.05912 Eigenvalues --- 0.06009 0.06196 0.06321 0.06522 0.06948 Eigenvalues --- 0.07000 0.07610 0.08255 0.09082 0.09125 Eigenvalues --- 0.09917 0.09925 0.10280 0.10488 0.11035 Eigenvalues --- 0.11273 0.11671 0.11915 0.12081 0.12530 Eigenvalues --- 0.13032 0.13885 0.14016 0.14613 0.15036 Eigenvalues --- 0.15295 0.15585 0.15646 0.15731 0.15775 Eigenvalues --- 0.15884 0.15919 0.15955 0.15993 0.16025 Eigenvalues --- 0.16116 0.16188 0.16239 0.16428 0.16467 Eigenvalues --- 0.16533 0.16917 0.17041 0.17501 0.17774 Eigenvalues --- 0.18330 0.19003 0.19321 0.20108 0.21079 Eigenvalues --- 0.21847 0.21953 0.22103 0.22767 0.23575 Eigenvalues --- 0.24209 0.24379 0.24568 0.24799 0.24962 Eigenvalues --- 0.25122 0.25339 0.26461 0.26660 0.27191 Eigenvalues --- 0.28096 0.28889 0.29796 0.30314 0.31309 Eigenvalues --- 0.32051 0.32648 0.33384 0.33706 0.34080 Eigenvalues --- 0.34178 0.34198 0.34286 0.34329 0.34365 Eigenvalues --- 0.34443 0.34493 0.34536 0.34625 0.34710 Eigenvalues --- 0.35184 0.35227 0.35524 0.35735 0.36010 Eigenvalues --- 0.36704 0.36939 0.39337 0.39704 0.41630 Eigenvalues --- 0.42091 0.42615 0.42892 0.43126 0.43299 Eigenvalues --- 0.43447 0.43498 0.43698 0.43871 0.43968 Eigenvalues --- 0.44303 0.44397 0.45649 0.46874 0.47325 Eigenvalues --- 0.48062 0.49768 0.50733 0.51117 0.53467 Eigenvalues --- 0.55170 0.56310 0.60092 0.61529 0.63150 Eigenvalues --- 0.65438 0.66781 0.70010 0.72148 0.82123 Eigenvalues --- 0.92835 1.05951 1.69553 2.12805 4.84706 Eigenvalues --- 14.92200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.17933536D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.17D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6920338172D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.09D-09 Info= 0 Equed=N FErr= 8.32D-09 BErr= 5.31D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.00D-09 Info= 0 Equed=N FErr= 6.38D-09 BErr= 6.14D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.56D-08 Info= 0 Equed=N FErr= 2.17D-09 BErr= 5.31D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.13D-07 Info= 0 Equed=N FErr= 4.46D-10 BErr= 3.04D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.37D-07 Info= 0 Equed=N FErr= 3.92D-10 BErr= 6.11D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.07D-07 Info= 0 Equed=N FErr= 9.14D-11 BErr= 7.98D-17 Old DIIS coefficients: 0.91562 3.74630 -6.53999 3.32978 -0.45171 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36431 1.49057 -2.00000 1.32485 -0.17973 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02279125 RMS(Int)= 0.00026514 Iteration 2 RMS(Cart)= 0.00074666 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000294 ITry= 1 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81057 0.00004 -0.00004 0.00006 0.00002 2.81059 R2 2.87314 -0.00018 0.00057 -0.00128 -0.00071 2.87244 R3 3.17809 0.00048 0.00008 -0.00004 0.00004 3.17812 R4 3.14037 -0.00049 -0.00047 0.00057 0.00010 3.14047 R5 2.70500 -0.00000 0.00035 -0.00059 -0.00024 2.70475 R6 2.06737 -0.00007 -0.00007 0.00015 0.00008 2.06745 R7 2.07272 0.00003 -0.00003 -0.00001 -0.00004 2.07269 R8 2.88132 -0.00024 0.00057 -0.00159 -0.00102 2.88030 R9 2.07755 -0.00009 -0.00008 0.00000 -0.00007 2.07747 R10 2.78228 0.00025 0.00041 -0.00013 0.00028 2.78255 R11 2.90441 -0.00073 0.00049 -0.00212 -0.00163 2.90278 R12 2.66268 -0.00060 -0.00125 0.00287 0.00161 2.66430 R13 2.06263 0.00004 -0.00000 0.00007 0.00007 2.06270 R14 2.85838 0.00083 0.00144 -0.00369 -0.00224 2.85614 R15 2.88922 -0.00005 -0.00022 0.00053 0.00032 2.88954 R16 2.56504 0.00051 -0.00036 0.00093 0.00057 2.56561 R17 2.60733 -0.00022 -0.00028 0.00073 0.00045 2.60779 R18 2.04487 0.00023 0.00031 -0.00054 -0.00023 2.04465 R19 2.49736 0.00149 0.00035 -0.00045 -0.00010 2.49725 R20 2.61712 -0.00015 0.00001 -0.00002 -0.00000 2.61712 R21 3.89635 0.00004 0.00022 -0.00066 -0.00044 3.89592 R22 2.68898 0.00014 0.00013 -0.00038 -0.00025 2.68873 R23 2.64089 -0.00053 0.00014 -0.00062 -0.00049 2.64041 R24 2.33526 0.00012 -0.00004 0.00025 0.00021 2.33548 R25 2.67666 -0.00015 -0.00002 -0.00012 -0.00014 2.67652 R26 1.91685 0.00003 0.00002 -0.00003 -0.00002 1.91683 R27 2.60880 -0.00019 -0.00011 0.00029 0.00018 2.60898 R28 2.57676 0.00066 0.00073 -0.00111 -0.00038 2.57638 R29 2.48608 -0.00009 -0.00018 0.00033 0.00015 2.48622 R30 1.91009 0.00016 0.00018 -0.00029 -0.00011 1.90998 R31 1.90777 0.00019 0.00024 -0.00038 -0.00014 1.90763 R32 2.55331 0.00006 0.00017 -0.00037 -0.00020 2.55311 R33 2.05624 0.00018 0.00041 -0.00103 -0.00063 2.05562 R34 2.89864 0.00060 0.00068 -0.00132 -0.00064 2.89799 R35 2.63566 0.00023 -0.00011 0.00090 0.00079 2.63644 R36 2.06437 -0.00012 -0.00001 -0.00006 -0.00007 2.06430 R37 2.07150 0.00002 0.00000 -0.00002 -0.00002 2.07148 R38 3.22334 0.00029 0.00054 -0.00220 -0.00166 3.22168 R39 3.92080 -0.00044 0.00004 -0.00042 -0.00038 3.92042 R40 3.99825 -0.00009 0.00000 0.00007 0.00008 3.99832 R41 3.94357 0.00029 0.00052 -0.00038 0.00014 3.94371 R42 2.00497 -0.00005 -0.00044 0.00084 0.00040 2.00537 R43 1.93137 -0.00010 0.00002 -0.00009 -0.00007 1.93131 R44 1.95033 0.00033 0.00052 -0.00066 -0.00014 1.95019 R45 1.92681 0.00005 0.00000 0.00008 0.00008 1.92690 R46 1.95512 0.00018 0.00000 0.00021 0.00021 1.95533 R47 1.92963 -0.00000 0.00001 -0.00003 -0.00002 1.92961 R48 1.92680 0.00001 -0.00002 0.00010 0.00008 1.92688 R49 2.00539 -0.00009 0.00009 0.00013 0.00022 2.00560 R50 1.92967 -0.00013 -0.00003 -0.00005 -0.00009 1.92958 R51 2.82173 -0.00012 0.00041 -0.00105 -0.00065 2.82108 R52 2.88183 0.00004 -0.00041 0.00119 0.00077 2.88261 R53 3.08586 -0.00003 -0.00092 0.00293 0.00201 3.08787 R54 2.69737 -0.00008 0.00003 -0.00037 -0.00035 2.69703 R55 2.07384 0.00017 0.00002 0.00024 0.00026 2.07409 R56 2.06780 -0.00006 -0.00006 0.00005 -0.00001 2.06779 R57 2.06836 0.00003 0.00001 0.00000 0.00001 2.06837 R58 2.70234 0.00007 0.00020 -0.00052 -0.00032 2.70202 R59 2.06716 -0.00002 -0.00005 0.00014 0.00009 2.06724 R60 2.06838 -0.00000 0.00001 -0.00007 -0.00006 2.06832 R61 2.07561 0.00006 -0.00003 0.00017 0.00014 2.07575 A1 2.18272 -0.00035 -0.00057 0.00111 0.00054 2.18326 A2 1.91993 -0.00013 0.00031 -0.00065 -0.00034 1.91959 A3 1.94622 0.00020 0.00029 -0.00032 -0.00004 1.94619 A4 1.80980 -0.00040 0.00057 -0.00097 -0.00040 1.80940 A5 1.81193 0.00061 0.00014 -0.00087 -0.00073 1.81119 A6 1.73867 0.00016 -0.00083 0.00195 0.00113 1.73980 A7 2.13907 -0.00045 0.00079 -0.00236 -0.00158 2.13749 A8 1.92178 0.00036 -0.00075 0.00224 0.00149 1.92327 A9 1.90451 -0.00031 -0.00036 0.00155 0.00119 1.90570 A10 1.94881 -0.00008 -0.00042 -0.00013 -0.00055 1.94826 A11 1.89155 0.00005 0.00153 -0.00363 -0.00211 1.88944 A12 1.93295 0.00013 0.00005 -0.00058 -0.00052 1.93243 A13 1.86228 -0.00018 0.00005 0.00039 0.00044 1.86271 A14 1.86420 -0.00004 -0.00013 0.00080 0.00067 1.86487 A15 1.95565 0.00068 -0.00018 -0.00065 -0.00083 1.95482 A16 2.05208 -0.00068 0.00114 -0.00208 -0.00094 2.05114 A17 1.88242 -0.00033 -0.00011 -0.00023 -0.00034 1.88208 A18 1.91427 0.00050 -0.00108 0.00331 0.00223 1.91650 A19 1.78966 -0.00011 0.00025 -0.00102 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-0.00395 0.00491 0.00097 -2.61541 D126 1.59179 -0.00011 -0.00609 0.01099 0.00491 1.59669 D127 -2.63942 -0.00013 -0.00612 0.00970 0.00359 -2.63583 D128 -0.58127 -0.00014 -0.00549 0.00897 0.00348 -0.57779 D129 -2.95967 0.00018 0.00126 0.00065 0.00191 -2.95776 D130 -0.88525 0.00018 0.00121 -0.00013 0.00108 -0.88417 D131 1.17461 0.00022 0.00148 0.00004 0.00152 1.17613 D132 0.44917 -0.00009 0.00110 0.00050 0.00161 0.45078 D133 2.52358 -0.00009 0.00106 -0.00027 0.00078 2.52437 D134 -1.69974 -0.00005 0.00132 -0.00011 0.00122 -1.69852 D135 -3.06967 -0.00003 0.00140 -0.00011 0.00129 -3.06838 D136 -1.04572 -0.00009 0.00129 -0.00116 0.00014 -1.04558 D137 0.98980 -0.00008 0.00151 -0.00013 0.00137 0.99118 D138 0.14239 0.00006 0.00145 0.00139 0.00284 0.14522 D139 2.16634 -0.00000 0.00135 0.00034 0.00168 2.16802 D140 -2.08133 0.00001 0.00156 0.00136 0.00292 -2.07840 D141 -1.31010 -0.00018 -0.00040 -0.00420 -0.00460 -1.31470 D142 0.68857 -0.00020 -0.00116 -0.00203 -0.00319 0.68538 D143 3.05862 -0.00018 -0.00017 -0.00473 -0.00490 3.05372 D144 1.32509 -0.00005 -0.00163 -0.00784 -0.00947 1.31562 D145 -2.88514 -0.00008 -0.00168 -0.00793 -0.00960 -2.89475 D146 -0.79480 -0.00007 -0.00165 -0.00759 -0.00924 -0.80404 D147 0.83168 -0.00006 0.00141 -0.00138 0.00003 0.83171 D148 2.92067 0.00000 0.00154 -0.00158 -0.00004 2.92063 D149 -1.28832 0.00001 0.00172 -0.00187 -0.00014 -1.28846 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.147147 0.001800 NO RMS Displacement 0.022741 0.001200 NO Predicted change in Energy=-2.104819D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:28:14 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.112654 14.327957 -1.448026 2 8 0 21.057733 14.089092 -2.571338 3 8 0 20.166803 13.632397 -0.097562 4 8 0 20.091113 15.962481 -1.052697 5 6 0 20.752783 16.953560 -1.845514 6 1 0 20.806393 16.628620 -2.888815 7 1 0 21.776149 17.087816 -1.474423 8 6 0 20.065647 18.309799 -1.737743 9 1 0 20.652540 19.013524 -2.345115 10 8 0 18.696799 18.279299 -2.279477 11 6 0 17.846344 19.088857 -1.499015 12 1 0 17.157365 19.639186 -2.142360 13 7 0 17.003180 18.186886 -0.627311 14 6 0 17.455449 16.962779 -0.252794 15 1 0 18.307941 16.480616 -0.712643 16 7 0 16.759110 16.456043 0.749535 17 6 0 15.761680 17.376750 1.024194 18 6 0 14.609658 17.282658 1.853887 19 8 0 14.198834 16.324648 2.517849 20 7 0 13.876647 18.493846 1.811733 21 1 0 13.080558 18.521998 2.439698 22 6 0 14.162919 19.574206 1.001200 23 7 0 13.372140 20.676652 1.135527 24 1 0 13.526654 21.399529 0.446234 25 1 0 12.431584 20.592831 1.492411 26 7 0 15.161329 19.593911 0.144619 27 6 0 15.925416 18.480347 0.183031 28 6 0 19.853398 18.888144 -0.330609 29 1 0 19.413337 18.109015 0.287922 30 6 0 18.756812 19.925843 -0.599801 31 1 0 18.267592 20.285555 0.308256 32 1 0 19.153347 20.781935 -1.157899 33 8 0 20.996180 19.357133 0.317872 34 78 0 17.490141 14.713618 1.574073 35 7 0 19.364183 15.540133 1.903903 36 7 0 15.531465 13.937809 1.378083 37 7 0 18.471663 12.899176 1.889740 38 1 0 17.910170 12.057965 1.760141 39 1 0 19.180335 12.961302 1.102136 40 1 0 18.960729 12.805205 2.781148 41 1 0 15.371386 13.049326 1.852108 42 1 0 14.912063 14.646549 1.807816 43 1 0 15.270930 13.820603 0.397758 44 1 0 19.465439 16.592326 1.997557 45 1 0 19.757865 15.186485 2.778224 46 1 0 19.981448 15.215267 1.143335 47 15 0 21.284085 18.654987 1.844497 48 8 0 22.459703 17.741124 1.737789 49 8 0 19.930176 18.166288 2.349452 50 8 0 21.616099 20.017407 2.683326 51 6 0 22.889704 20.629980 2.484334 52 1 0 22.919886 21.157446 1.522299 53 1 0 23.027416 21.353486 3.293597 54 1 0 23.691300 19.885229 2.512536 55 8 0 18.533550 14.135863 -1.928996 56 6 0 18.204052 14.516061 -3.267408 57 1 0 18.927081 14.103452 -3.977116 58 1 0 17.207518 14.116312 -3.479697 59 1 0 18.179423 15.609210 -3.372207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1013525 0.0928261 0.0696336 Leave Link 202 at Mon Dec 8 20:28:14 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4935.1791670728 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:28:14 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54252. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.64D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 568 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:28:15 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:28:15 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004305 0.003864 -0.012974 Rot= 1.000000 -0.000002 0.000173 0.000091 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30808829952 Leave Link 401 at Mon Dec 8 20:28:17 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51632845725 DIIS: error= 1.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51632845725 IErMin= 1 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.264 Goal= None Shift= 0.000 GapD= 1.264 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.22D-04 MaxDP=8.24D-03 OVMax= 9.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2465.51882013022 Delta-E= -0.002491672973 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51882013022 IErMin= 2 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: -0.687D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.685D-01 0.107D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.42D-03 DE=-2.49D-03 OVMax= 2.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 1.08D+00 E= -2465.51882144513 Delta-E= -0.000001314908 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51882144513 IErMin= 2 ErrMin= 1.82D-04 ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 2.16D-05 IDIUse=3 WtCom= 3.25D-01 WtEn= 6.75D-01 Coeff-Com: -0.498D-01 0.659D+00 0.390D+00 Coeff-En: 0.000D+00 0.483D+00 0.517D+00 Coeff: -0.162D-01 0.540D+00 0.476D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.49D-03 DE=-1.31D-06 OVMax= 1.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.59D-06 CP: 1.00D+00 1.08D+00 2.79D-01 E= -2465.51884328798 Delta-E= -0.000021842843 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51884328798 IErMin= 2 ErrMin= 1.82D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-06 BMatP= 2.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.126D-01 0.148D+00 0.329D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.237D+00 0.763D+00 Coeff: -0.126D-01 0.148D+00 0.329D+00 0.536D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=4.96D-04 DE=-2.18D-05 OVMax= 7.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.09D+00 4.93D-01 6.06D-01 E= -2465.51884994288 Delta-E= -0.000006654909 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51884994288 IErMin= 5 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.436D-01 0.161D+00 0.301D+00 0.498D+00 Coeff: -0.414D-02 0.436D-01 0.161D+00 0.301D+00 0.498D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=5.63D-05 DE=-6.65D-06 OVMax= 7.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.09D+00 5.01D-01 6.56D-01 6.41D-01 E= -2465.51885008220 Delta-E= -0.000000139317 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51885008220 IErMin= 6 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03-0.187D-02 0.336D-01 0.764D-01 0.258D+00 0.634D+00 Coeff: -0.195D-03-0.187D-02 0.336D-01 0.764D-01 0.258D+00 0.634D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.59D-05 DE=-1.39D-07 OVMax= 3.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.09D+00 5.02D-01 6.64D-01 6.84D-01 CP: 6.46D-01 E= -2465.51885009336 Delta-E= -0.000000011159 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51885009336 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.460D-02 0.754D-02 0.220D-01 0.113D+00 0.364D+00 Coeff-Com: 0.498D+00 Coeff: 0.189D-03-0.460D-02 0.754D-02 0.220D-01 0.113D+00 0.364D+00 Coeff: 0.498D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.22D-06 DE=-1.12D-08 OVMax= 1.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.09D+00 5.03D-01 6.64D-01 6.89D-01 CP: 7.14D-01 5.62D-01 E= -2465.51885009484 Delta-E= -0.000000001475 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51885009484 IErMin= 8 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.283D-02 0.165D-02 0.687D-02 0.476D-01 0.171D+00 Coeff-Com: 0.321D+00 0.454D+00 Coeff: 0.141D-03-0.283D-02 0.165D-02 0.687D-02 0.476D-01 0.171D+00 Coeff: 0.321D+00 0.454D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=2.29D-06 DE=-1.48D-09 OVMax= 6.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.09D+00 5.03D-01 6.64D-01 6.94D-01 CP: 7.16D-01 6.14D-01 5.28D-01 E= -2465.51885009507 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51885009507 IErMin= 9 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-04-0.106D-02 0.578D-04 0.128D-02 0.132D-01 0.523D-01 Coeff-Com: 0.122D+00 0.263D+00 0.549D+00 Coeff: 0.575D-04-0.106D-02 0.578D-04 0.128D-02 0.132D-01 0.523D-01 Coeff: 0.122D+00 0.263D+00 0.549D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=5.47D-07 DE=-2.30D-10 OVMax= 1.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.45D-09 CP: 1.00D+00 1.09D+00 5.02D-01 6.64D-01 6.95D-01 CP: 7.17D-01 6.19D-01 6.16D-01 7.20D-01 E= -2465.51885009510 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51885009510 IErMin=10 ErrMin= 3.58D-08 ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-05-0.129D-03-0.232D-03-0.407D-03-0.374D-03 0.134D-02 Coeff-Com: 0.165D-01 0.782D-01 0.325D+00 0.580D+00 Coeff: 0.961D-05-0.129D-03-0.232D-03-0.407D-03-0.374D-03 0.134D-02 Coeff: 0.165D-01 0.782D-01 0.325D+00 0.580D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.32D-07 DE=-3.82D-11 OVMax= 4.21D-07 SCF Done: E(RB3LYP) = -2465.51885010 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0386 KE= 2.373857164303D+03 PE=-1.564031651367D+04 EE= 5.865761332198D+03 Leave Link 502 at Mon Dec 8 20:28:48 2025, MaxMem= 4026531840 cpu: 757.0 elap: 31.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:28:48 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54252. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:28:49 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:28:49 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:28:59 2025, MaxMem= 4026531840 cpu: 252.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.17720896D+00 1.16864419D-01 7.60378799D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001035252 -0.000981346 -0.000206525 2 8 0.000076487 0.000051822 0.000001859 3 8 0.000764257 0.000273600 0.000215234 4 8 -0.000835405 0.001149043 0.000439735 5 6 0.000428758 -0.000345926 -0.000545190 6 1 -0.000091292 0.000003087 0.000063576 7 1 0.000000480 0.000008682 0.000126698 8 6 0.000671741 0.000725119 0.000450058 9 1 -0.000170136 -0.000063681 -0.000124801 10 8 -0.000524015 0.000717847 0.000428327 11 6 0.001608288 0.000482517 -0.000437461 12 1 -0.000149603 -0.000035226 0.000075296 13 7 -0.000578805 -0.001116404 -0.000317978 14 6 0.000092173 0.000071531 -0.000562065 15 1 0.000299347 0.000034425 -0.000149109 16 7 -0.001144095 -0.000685938 0.001019979 17 6 0.000438767 0.000450901 -0.000357883 18 6 0.000037650 0.000218565 0.000089461 19 8 -0.000068926 0.000100245 0.000054018 20 7 -0.000040202 -0.000010671 -0.000014489 21 1 -0.000045175 -0.000027151 0.000001713 22 6 0.000226638 -0.000699097 -0.000199955 23 7 0.000220653 0.000616609 0.000547569 24 1 -0.000177629 0.000028270 -0.000240722 25 1 -0.000237991 -0.000076168 -0.000128454 26 7 -0.000034558 0.000011962 0.000099780 27 6 0.000450314 -0.000020340 0.000164349 28 6 0.000220993 -0.001161589 -0.000245393 29 1 -0.000208018 -0.000149025 -0.000026740 30 6 -0.001119733 0.000756637 0.000271545 31 1 0.000145765 -0.000092525 -0.000030823 32 1 -0.000003127 -0.000042286 -0.000111147 33 8 0.000189456 -0.000006954 -0.000898612 34 78 0.000229980 -0.000034149 -0.000484607 35 7 -0.000450629 0.000708547 -0.000206734 36 7 0.000173068 -0.000040881 -0.000041604 37 7 0.000408375 -0.000204921 0.000264053 38 1 -0.000086479 0.000064426 0.000076464 39 1 -0.000117187 0.000154910 0.000109484 40 1 -0.000043771 -0.000169303 -0.000119082 41 1 0.000035734 -0.000016999 0.000030571 42 1 -0.000091506 0.000104168 0.000020868 43 1 -0.000015977 -0.000034593 -0.000001675 44 1 -0.000116780 -0.000084985 0.000242313 45 1 0.000031938 -0.000010715 -0.000138030 46 1 0.000137219 -0.000733617 0.000026777 47 15 0.000204213 0.000082026 0.000967039 48 8 -0.000130446 0.000149647 -0.000159931 49 8 0.000081649 -0.000036795 -0.000050020 50 8 -0.000053035 -0.000194094 -0.000216070 51 6 -0.000157870 -0.000134170 0.000294130 52 1 0.000190377 0.000058104 -0.000114100 53 1 -0.000130221 -0.000007065 -0.000038690 54 1 0.000046912 0.000001266 -0.000073836 55 8 0.000501638 0.000295083 0.000286639 56 6 -0.000060905 -0.000151315 -0.000155915 57 1 0.000009506 0.000008114 0.000022039 58 1 -0.000006210 0.000006037 -0.000048621 59 1 0.000002604 0.000034737 0.000056688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608288 RMS 0.000386422 Leave Link 716 at Mon Dec 8 20:28:59 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 0.001610546 RMS 0.000321766 Search for a local minimum. Step number 110 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32177D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 DE= -3.70D-05 DEPred=-2.10D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.3995D+00 3.7203D-01 Trust test= 1.76D+00 RLast= 1.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 -1 Eigenvalues --- 0.00031 0.00122 0.00138 0.00244 0.00269 Eigenvalues --- 0.00337 0.00554 0.00702 0.00823 0.00973 Eigenvalues --- 0.01160 0.01422 0.01551 0.01612 0.01731 Eigenvalues --- 0.01759 0.01900 0.01960 0.02104 0.02198 Eigenvalues --- 0.02235 0.02411 0.02570 0.02785 0.03006 Eigenvalues --- 0.03065 0.03268 0.03418 0.03521 0.03681 Eigenvalues --- 0.03849 0.04041 0.04122 0.04368 0.04468 Eigenvalues --- 0.05069 0.05095 0.05231 0.05656 0.05933 Eigenvalues --- 0.06009 0.06142 0.06286 0.06533 0.06931 Eigenvalues --- 0.07020 0.07570 0.08195 0.09091 0.09163 Eigenvalues --- 0.09911 0.09920 0.10279 0.10494 0.11096 Eigenvalues --- 0.11369 0.11719 0.11965 0.12068 0.12527 Eigenvalues --- 0.13041 0.13778 0.14018 0.14616 0.15033 Eigenvalues --- 0.15293 0.15580 0.15650 0.15724 0.15780 Eigenvalues --- 0.15885 0.15924 0.15966 0.15992 0.16027 Eigenvalues --- 0.16119 0.16190 0.16240 0.16394 0.16473 Eigenvalues --- 0.16510 0.16966 0.17069 0.17447 0.17692 Eigenvalues --- 0.18210 0.19015 0.19286 0.20137 0.21046 Eigenvalues --- 0.21812 0.21947 0.22128 0.22780 0.23543 Eigenvalues --- 0.24172 0.24394 0.24514 0.24763 0.24961 Eigenvalues --- 0.25007 0.25278 0.26482 0.26615 0.27016 Eigenvalues --- 0.28141 0.28854 0.29479 0.30086 0.31745 Eigenvalues --- 0.32096 0.32642 0.33405 0.33720 0.34064 Eigenvalues --- 0.34156 0.34192 0.34286 0.34328 0.34381 Eigenvalues --- 0.34425 0.34480 0.34547 0.34621 0.34726 Eigenvalues --- 0.35176 0.35222 0.35555 0.35647 0.36186 Eigenvalues --- 0.36702 0.36948 0.38392 0.39750 0.41766 Eigenvalues --- 0.42109 0.42716 0.42757 0.43124 0.43307 Eigenvalues --- 0.43440 0.43489 0.43652 0.43827 0.43967 Eigenvalues --- 0.44303 0.44363 0.45357 0.46856 0.46979 Eigenvalues --- 0.48155 0.49832 0.50708 0.51193 0.53280 Eigenvalues --- 0.54969 0.56562 0.58385 0.61686 0.62904 Eigenvalues --- 0.65458 0.66744 0.67381 0.70561 0.80699 Eigenvalues --- 0.90412 1.07952 1.67046 2.10801 5.11364 Eigenvalues --- 15.82311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.15205186D-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= 0.2293924347D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 3.99D-09 Info= 0 Equed=N FErr= 5.60D-08 BErr= 3.90D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.26D-08 Info= 0 Equed=N FErr= 1.74D-08 BErr= 4.10D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.63D-08 Info= 0 Equed=N FErr= 3.21D-09 BErr= 5.49D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.11D-07 Info= 0 Equed=N FErr= 2.35D-09 BErr= 4.38D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.75D-07 Info= 0 Equed=N FErr= 1.89D-09 BErr= 6.21D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.32D-06 Info= 0 Equed=N FErr= 1.34D-10 BErr= 7.88D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.58D-06 Info= 0 Equed=N FErr= 3.05D-11 BErr= 5.78D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24885 -0.17701 -1.07838 0.00654 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05722505 RMS(Int)= 0.00148438 Iteration 2 RMS(Cart)= 0.00467421 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00001576 RMS(Int)= 0.00002134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002134 ITry= 1 IFail=0 DXMaxC= 3.63D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81059 0.00004 0.00011 -0.00000 0.00010 2.81069 R2 2.87244 0.00009 -0.00202 0.00016 -0.00185 2.87058 R3 3.17812 0.00041 -0.00002 0.00109 0.00107 3.17919 R4 3.14047 -0.00049 0.00074 -0.00070 0.00004 3.14051 R5 2.70475 0.00013 -0.00097 0.00037 -0.00060 2.70416 R6 2.06745 -0.00007 0.00020 -0.00013 0.00007 2.06752 R7 2.07269 0.00004 -0.00001 0.00008 0.00007 2.07276 R8 2.88030 -0.00044 -0.00249 0.00016 -0.00233 2.87798 R9 2.07747 -0.00006 0.00000 -0.00013 -0.00013 2.07735 R10 2.78255 0.00008 -0.00021 0.00043 0.00023 2.78278 R11 2.90278 -0.00090 -0.00342 -0.00063 -0.00404 2.89874 R12 2.66430 -0.00086 0.00453 -0.00129 0.00322 2.66752 R13 2.06270 0.00003 0.00010 0.00004 0.00014 2.06284 R14 2.85614 0.00097 -0.00581 0.00164 -0.00417 2.85198 R15 2.88954 -0.00005 0.00084 -0.00038 0.00045 2.88999 R16 2.56561 0.00038 0.00149 -0.00036 0.00114 2.56675 R17 2.60779 -0.00033 0.00116 -0.00023 0.00094 2.60873 R18 2.04465 0.00028 -0.00084 0.00030 -0.00054 2.04411 R19 2.49725 0.00127 -0.00067 0.00065 -0.00001 2.49724 R20 2.61712 0.00003 -0.00004 -0.00016 -0.00021 2.61691 R21 3.89592 0.00020 -0.00086 -0.00019 -0.00106 3.89486 R22 2.68873 0.00022 -0.00061 0.00008 -0.00053 2.68820 R23 2.64041 -0.00025 -0.00093 -0.00012 -0.00105 2.63936 R24 2.33548 -0.00003 0.00039 -0.00002 0.00037 2.33585 R25 2.67652 -0.00014 -0.00016 -0.00009 -0.00026 2.67626 R26 1.91683 0.00004 -0.00005 0.00002 -0.00003 1.91680 R27 2.60898 -0.00020 0.00045 -0.00007 0.00038 2.60936 R28 2.57638 0.00059 -0.00183 0.00075 -0.00108 2.57530 R29 2.48622 -0.00010 0.00058 -0.00015 0.00042 2.48665 R30 1.90998 0.00016 -0.00048 0.00017 -0.00031 1.90967 R31 1.90763 0.00018 -0.00062 0.00022 -0.00040 1.90723 R32 2.55311 0.00005 -0.00061 0.00013 -0.00048 2.55263 R33 2.05562 0.00018 -0.00164 0.00010 -0.00153 2.05408 R34 2.89799 0.00046 -0.00208 0.00080 -0.00126 2.89673 R35 2.63644 0.00003 0.00141 -0.00018 0.00123 2.63767 R36 2.06430 -0.00012 -0.00007 -0.00019 -0.00026 2.06405 R37 2.07148 0.00002 -0.00003 0.00004 0.00001 2.07149 R38 3.22168 0.00058 -0.00349 0.00088 -0.00260 3.21908 R39 3.92042 -0.00042 -0.00064 -0.00078 -0.00142 3.91900 R40 3.99832 -0.00010 0.00016 0.00012 0.00027 3.99860 R41 3.94371 0.00026 -0.00055 0.00097 0.00042 3.94413 R42 2.00537 -0.00007 0.00134 -0.00008 0.00126 2.00663 R43 1.93131 -0.00010 -0.00016 -0.00001 -0.00017 1.93113 R44 1.95019 0.00029 -0.00120 0.00044 -0.00076 1.94943 R45 1.92690 0.00002 0.00013 0.00003 0.00016 1.92705 R46 1.95533 0.00014 0.00034 0.00005 0.00040 1.95573 R47 1.92961 0.00001 -0.00005 -0.00000 -0.00005 1.92956 R48 1.92688 -0.00002 0.00015 -0.00002 0.00013 1.92701 R49 2.00560 -0.00015 0.00028 -0.00028 -0.00001 2.00560 R50 1.92958 -0.00011 -0.00009 -0.00010 -0.00019 1.92939 R51 2.82108 -0.00018 -0.00168 -0.00006 -0.00175 2.81934 R52 2.88261 -0.00008 0.00193 -0.00009 0.00184 2.88445 R53 3.08787 -0.00033 0.00462 -0.00058 0.00405 3.09192 R54 2.69703 -0.00009 -0.00056 -0.00018 -0.00074 2.69629 R55 2.07409 0.00013 0.00040 0.00011 0.00051 2.07460 R56 2.06779 -0.00005 0.00006 -0.00002 0.00004 2.06783 R57 2.06837 0.00003 0.00003 0.00002 0.00005 2.06842 R58 2.70202 0.00010 -0.00080 0.00021 -0.00059 2.70143 R59 2.06724 -0.00001 0.00022 -0.00005 0.00017 2.06741 R60 2.06832 0.00001 -0.00012 -0.00002 -0.00015 2.06817 R61 2.07575 0.00003 0.00027 0.00001 0.00028 2.07603 A1 2.18326 -0.00029 0.00172 -0.00002 0.00170 2.18496 A2 1.91959 -0.00010 -0.00109 0.00009 -0.00100 1.91859 A3 1.94619 0.00021 -0.00043 0.00009 -0.00034 1.94584 A4 1.80940 -0.00070 -0.00142 -0.00031 -0.00174 1.80767 A5 1.81119 0.00079 -0.00135 0.00031 -0.00104 1.81016 A6 1.73980 0.00017 0.00295 -0.00022 0.00273 1.74253 A7 2.13749 0.00084 -0.00381 -0.00049 -0.00430 2.13319 A8 1.92327 0.00093 0.00333 0.00009 0.00341 1.92668 A9 1.90570 -0.00000 0.00270 -0.00066 0.00204 1.90774 A10 1.94826 -0.00161 -0.00018 -0.00064 -0.00082 1.94743 A11 1.88944 -0.00007 -0.00576 0.00071 -0.00506 1.88438 A12 1.93243 0.00065 -0.00108 0.00046 -0.00062 1.93180 A13 1.86271 0.00011 0.00076 0.00007 0.00083 1.86354 A14 1.86487 0.00052 0.00120 0.00050 0.00170 1.86657 A15 1.95482 0.00071 -0.00128 -0.00019 -0.00150 1.95332 A16 2.05114 -0.00159 -0.00298 -0.00048 -0.00346 2.04767 A17 1.88208 -0.00046 -0.00023 -0.00042 -0.00064 1.88144 A18 1.91650 0.00069 0.00511 0.00094 0.00605 1.92255 A19 1.78889 0.00016 -0.00161 -0.00037 -0.00201 1.78688 A20 1.92325 0.00002 0.00027 0.00001 0.00022 1.92348 A21 1.92195 0.00028 -0.00166 0.00037 -0.00128 1.92067 A22 1.88926 -0.00052 -0.00237 0.00040 -0.00195 1.88731 A23 1.85529 0.00016 0.00015 0.00055 0.00067 1.85596 A24 1.86365 -0.00042 0.00165 -0.00094 0.00070 1.86436 A25 2.03361 -0.00034 -0.00151 0.00034 -0.00117 2.03245 A26 1.89617 0.00083 0.00364 -0.00071 0.00293 1.89910 A27 2.10753 0.00136 -0.00093 0.00117 0.00013 2.10766 A28 2.27504 -0.00135 -0.00265 -0.00102 -0.00375 2.27129 A29 1.86494 -0.00002 -0.00063 0.00008 -0.00060 1.86434 A30 2.14960 -0.00005 0.00018 -0.00056 -0.00039 2.14920 A31 1.95998 -0.00020 0.00025 0.00007 0.00035 1.96033 A32 2.17323 0.00025 -0.00044 0.00047 0.00001 2.17325 A33 1.84939 -0.00034 -0.00034 -0.00035 -0.00071 1.84868 A34 2.02706 0.00024 0.00039 -0.00082 -0.00047 2.02659 A35 2.40080 0.00010 -0.00109 0.00104 -0.00009 2.40072 A36 2.28474 -0.00009 -0.00220 -0.00027 -0.00248 2.28226 A37 1.89790 0.00023 0.00095 0.00022 0.00117 1.89907 A38 2.09229 -0.00015 0.00117 0.00011 0.00129 2.09358 A39 2.25711 0.00006 -0.00057 -0.00016 -0.00074 2.25638 A40 1.92317 0.00017 -0.00042 0.00007 -0.00035 1.92282 A41 2.10230 -0.00023 0.00098 0.00009 0.00107 2.10337 A42 1.99488 0.00003 0.00035 0.00000 0.00035 1.99523 A43 2.18870 -0.00009 -0.00051 -0.00013 -0.00064 2.18806 A44 2.09957 0.00006 0.00015 0.00012 0.00027 2.09983 A45 2.04278 0.00001 0.00029 -0.00013 0.00016 2.04294 A46 2.15472 -0.00001 0.00028 0.00015 0.00043 2.15515 A47 2.08541 -0.00000 -0.00053 -0.00004 -0.00056 2.08484 A48 2.00697 0.00001 0.00424 -0.00104 0.00304 2.01000 A49 2.10379 -0.00013 0.00538 -0.00161 0.00361 2.10740 A50 2.02966 -0.00007 0.00506 -0.00148 0.00340 2.03306 A51 1.98049 0.00015 -0.00018 0.00006 -0.00012 1.98037 A52 1.85154 0.00034 -0.00033 0.00001 -0.00030 1.85124 A53 2.21464 -0.00028 0.00075 0.00018 0.00092 2.21556 A54 2.21660 -0.00006 -0.00048 -0.00018 -0.00067 2.21593 A55 1.88295 -0.00008 -0.00478 -0.00007 -0.00486 1.87809 A56 1.76478 -0.00004 0.00287 0.00021 0.00307 1.76785 A57 2.02548 -0.00003 0.00110 -0.00067 0.00041 2.02588 A58 1.87046 -0.00004 -0.00094 -0.00002 -0.00095 1.86951 A59 1.88372 0.00010 -0.00140 0.00057 -0.00084 1.88288 A60 2.02622 0.00008 0.00269 -0.00001 0.00266 2.02888 A61 1.73008 -0.00012 0.00091 -0.00083 0.00006 1.73014 A62 1.98497 0.00021 0.00028 0.00058 0.00087 1.98583 A63 1.92141 -0.00014 0.00018 -0.00020 -0.00003 1.92139 A64 1.97920 0.00004 -0.00260 -0.00016 -0.00275 1.97645 A65 1.93817 -0.00003 0.00090 0.00002 0.00092 1.93909 A66 1.90504 0.00002 0.00042 0.00048 0.00089 1.90594 A67 1.99995 -0.00018 0.00809 -0.00044 0.00765 2.00760 A68 1.61800 0.00003 -0.00369 0.00014 -0.00354 1.61445 A69 1.51537 0.00000 -0.00090 0.00003 -0.00088 1.51449 A70 1.46809 -0.00004 0.00229 -0.00071 0.00159 1.46968 A71 1.70178 -0.00001 0.00314 0.00079 0.00392 1.70569 A72 2.08891 0.00001 -0.01233 0.00140 -0.01091 2.07800 A73 1.92423 0.00004 0.00377 -0.00099 0.00276 1.92699 A74 1.87310 -0.00031 0.00330 -0.00034 0.00295 1.87605 A75 1.80374 -0.00004 0.00361 -0.00055 0.00306 1.80680 A76 1.89662 0.00035 0.00242 0.00082 0.00326 1.89988 A77 1.86623 -0.00004 0.00026 -0.00052 -0.00031 1.86592 A78 2.00619 -0.00006 -0.00104 -0.00046 -0.00151 2.00468 A79 1.83852 0.00001 -0.00135 0.00005 -0.00130 1.83722 A80 1.94681 0.00005 0.00246 0.00059 0.00305 1.94986 A81 1.88576 0.00002 0.00020 -0.00035 -0.00016 1.88561 A82 1.88204 0.00001 -0.00016 0.00009 -0.00007 1.88197 A83 1.90140 -0.00003 -0.00017 0.00007 -0.00009 1.90131 A84 2.02535 -0.00015 -0.00022 -0.00095 -0.00117 2.02418 A85 1.72228 -0.00022 0.00013 -0.00037 -0.00025 1.72203 A86 2.02343 0.00030 -0.00024 0.00119 0.00095 2.02437 A87 1.89829 0.00014 -0.00145 -0.00016 -0.00160 1.89668 A88 1.87421 -0.00007 0.00025 -0.00003 0.00022 1.87444 A89 1.91073 0.00002 0.00153 0.00030 0.00184 1.91256 A90 1.89769 -0.00023 0.00184 -0.00051 0.00133 1.89902 A91 1.85301 -0.00011 0.00058 0.00010 0.00069 1.85370 A92 1.72198 0.00029 0.00394 0.00027 0.00421 1.72618 A93 2.12528 0.00002 0.00080 0.00039 0.00118 2.12645 A94 1.96827 0.00013 -0.00180 0.00004 -0.00177 1.96650 A95 1.85202 -0.00006 -0.00445 -0.00029 -0.00475 1.84727 A96 2.05738 0.00028 -0.00032 0.00091 0.00059 2.05797 A97 1.93159 0.00026 0.00115 0.00040 0.00155 1.93314 A98 1.86815 -0.00019 -0.00038 -0.00022 -0.00060 1.86755 A99 1.93682 0.00005 0.00016 0.00005 0.00022 1.93704 A100 1.90396 -0.00004 -0.00044 -0.00011 -0.00056 1.90340 A101 1.90651 -0.00015 -0.00096 -0.00034 -0.00130 1.90521 A102 1.91630 0.00008 0.00049 0.00022 0.00071 1.91702 A103 2.04782 0.00002 0.00190 0.00014 0.00204 2.04986 A104 1.93336 -0.00002 -0.00004 -0.00016 -0.00020 1.93317 A105 1.86947 0.00010 -0.00015 -0.00003 -0.00018 1.86930 A106 1.93809 -0.00010 0.00118 -0.00017 0.00101 1.93910 A107 1.91579 -0.00000 -0.00011 0.00020 0.00009 1.91588 A108 1.90528 0.00003 -0.00008 0.00002 -0.00006 1.90523 A109 1.90134 0.00000 -0.00084 0.00015 -0.00069 1.90065 A110 3.21714 -0.00001 0.00223 0.00082 0.00304 3.22018 A111 3.16987 -0.00005 0.00543 0.00009 0.00550 3.17537 A112 2.87465 0.00022 0.00034 -0.00002 0.00032 2.87497 A113 3.06958 0.00003 -0.00248 -0.00092 -0.00341 3.06618 D1 0.14656 -0.00022 0.03718 -0.00090 0.03628 0.18284 D2 2.51830 -0.00122 0.03750 -0.00111 0.03640 2.55470 D3 -1.89978 -0.00050 0.03662 -0.00093 0.03569 -1.86409 D4 -0.59131 0.00018 -0.01587 0.00207 -0.01380 -0.60511 D5 -2.98455 -0.00026 -0.01668 0.00177 -0.01491 -2.99947 D6 1.43497 0.00024 -0.01574 0.00209 -0.01365 1.42133 D7 0.48963 0.00024 0.00903 -0.00108 0.00795 0.49759 D8 -1.58346 -0.00023 0.01243 -0.00159 0.01084 -1.57262 D9 2.64442 0.00061 0.00990 -0.00087 0.00903 2.65344 D10 3.10960 -0.00077 -0.02932 0.00026 -0.02907 3.08053 D11 -1.11629 -0.00061 -0.02958 -0.00005 -0.02963 -1.14592 D12 0.94799 -0.00099 -0.03501 -0.00107 -0.03608 0.91191 D13 -1.02400 -0.00025 -0.02594 0.00024 -0.02570 -1.04970 D14 1.03330 -0.00009 -0.02620 -0.00006 -0.02626 1.00704 D15 3.09757 -0.00047 -0.03163 -0.00108 -0.03271 3.06486 D16 1.02863 0.00007 -0.03298 0.00138 -0.03160 0.99703 D17 3.08593 0.00023 -0.03323 0.00107 -0.03216 3.05377 D18 -1.13298 -0.00014 -0.03866 0.00005 -0.03861 -1.17159 D19 2.49150 -0.00131 0.00473 -0.00117 0.00355 2.49505 D20 -1.74468 -0.00056 0.00531 -0.00094 0.00437 -1.74030 D21 0.27716 0.00011 0.01022 -0.00022 0.00999 0.28715 D22 -0.85057 -0.00006 -0.00148 0.00072 -0.00077 -0.85134 D23 -2.81063 0.00003 -0.00003 0.00068 0.00064 -2.80999 D24 1.26452 -0.00002 -0.00624 0.00095 -0.00530 1.25921 D25 -2.98594 -0.00014 -0.00517 -0.00039 -0.00557 -2.99150 D26 1.33718 -0.00005 -0.00372 -0.00043 -0.00415 1.33303 D27 -0.87085 -0.00010 -0.00994 -0.00016 -0.01010 -0.88095 D28 1.30042 0.00001 -0.00619 -0.00011 -0.00630 1.29412 D29 -0.65965 0.00011 -0.00474 -0.00015 -0.00489 -0.66453 D30 -2.86768 0.00006 -0.01095 0.00012 -0.01083 -2.87851 D31 2.44233 -0.00023 -0.01570 0.00174 -0.01396 2.42837 D32 -1.80943 -0.00088 -0.01599 0.00106 -0.01494 -1.82437 D33 0.22488 -0.00009 -0.01285 0.00071 -0.01215 0.21273 D34 0.47435 -0.00017 0.02003 -0.00102 0.01898 0.49333 D35 -2.99062 -0.00014 0.00078 0.00004 0.00082 -2.98980 D36 2.54319 -0.00034 0.01773 -0.00088 0.01684 2.56002 D37 -0.92179 -0.00032 -0.00151 0.00019 -0.00132 -0.92310 D38 -1.53333 -0.00051 0.01920 -0.00152 0.01769 -1.51564 D39 1.28488 -0.00049 -0.00004 -0.00045 -0.00046 1.28442 D40 -0.62733 0.00026 0.01018 -0.00052 0.00966 -0.61767 D41 -2.73331 0.00019 0.01258 -0.00009 0.01248 -2.72083 D42 1.40585 0.00011 0.01170 -0.00098 0.01072 1.41657 D43 -2.77622 0.00001 0.01325 -0.00167 0.01159 -2.76463 D44 1.40098 -0.00006 0.01565 -0.00124 0.01441 1.41540 D45 -0.74304 -0.00014 0.01477 -0.00212 0.01265 -0.73039 D46 1.40234 0.00015 0.00929 -0.00011 0.00918 1.41153 D47 -0.70364 0.00007 0.01169 0.00032 0.01201 -0.69163 D48 -2.84766 -0.00000 0.01081 -0.00057 0.01024 -2.83742 D49 -0.24207 -0.00020 -0.01463 0.00189 -0.01277 -0.25483 D50 2.87125 -0.00020 -0.01494 0.00116 -0.01381 2.85744 D51 -3.12783 0.00008 0.00092 0.00129 0.00221 -3.12562 D52 -0.01452 0.00008 0.00061 0.00056 0.00117 -0.01335 D53 -2.86561 -0.00023 0.01525 -0.00137 0.01386 -2.85175 D54 0.30480 -0.00025 0.01735 -0.00161 0.01573 0.32053 D55 -0.01339 0.00003 -0.00196 -0.00022 -0.00217 -0.01556 D56 -3.12616 0.00002 0.00015 -0.00046 -0.00031 -3.12647 D57 0.03618 -0.00016 0.00101 -0.00066 0.00035 0.03653 D58 -3.00914 -0.00012 0.00977 0.00026 0.01003 -2.99911 D59 -3.13413 -0.00017 0.00071 -0.00142 -0.00072 -3.13485 D60 0.10372 -0.00012 0.00947 -0.00049 0.00897 0.11269 D61 2.95648 0.00013 -0.00281 0.00110 -0.00172 2.95476 D62 -0.04370 0.00017 -0.00227 0.00050 -0.00177 -0.04547 D63 -0.31332 0.00008 -0.01434 -0.00034 -0.01467 -0.32799 D64 2.96969 0.00012 -0.01380 -0.00093 -0.01472 2.95496 D65 0.93987 -0.00009 0.00282 -0.00018 0.00265 0.94251 D66 -2.27829 -0.00005 -0.00099 -0.00107 -0.00207 -2.28036 D67 -2.06436 0.00000 0.01523 0.00132 0.01654 -2.04783 D68 1.00066 0.00004 0.01141 0.00042 0.01182 1.01249 D69 -2.01724 -0.00013 0.00209 0.00122 0.00331 -2.01393 D70 -0.06628 -0.00007 0.00039 0.00056 0.00094 -0.06534 D71 1.92054 -0.00008 0.00186 0.00093 0.00279 1.92333 D72 1.18595 0.00004 0.01843 0.00325 0.02169 1.20764 D73 3.13690 0.00009 0.01673 0.00259 0.01933 -3.12695 D74 -1.15946 0.00009 0.01820 0.00295 0.02117 -1.13829 D75 -0.03342 0.00004 -0.00085 -0.00018 -0.00103 -0.03444 D76 -3.13732 0.00007 -0.00041 -0.00003 -0.00044 -3.13776 D77 2.95363 0.00002 -0.00150 0.00047 -0.00102 2.95261 D78 -0.15027 0.00005 -0.00106 0.00062 -0.00044 -0.15071 D79 0.03532 -0.00011 0.00263 -0.00016 0.00247 0.03779 D80 -3.13514 -0.00010 0.00055 0.00009 0.00064 -3.13450 D81 -2.98311 -0.00007 0.00342 -0.00064 0.00278 -2.98033 D82 0.12962 -0.00007 0.00134 -0.00039 0.00095 0.13057 D83 -3.06077 -0.00003 -0.00265 -0.00042 -0.00307 -3.06384 D84 0.08976 -0.00002 0.00021 -0.00057 -0.00036 0.08940 D85 0.11464 -0.00001 -0.00222 -0.00028 -0.00250 0.11214 D86 -3.01801 -0.00000 0.00064 -0.00044 0.00020 -3.01780 D87 -3.09976 0.00003 -0.00161 0.00106 -0.00055 -3.10030 D88 0.01642 -0.00001 0.00036 0.00019 0.00055 0.01696 D89 0.05128 0.00003 0.00141 0.00090 0.00231 0.05359 D90 -3.11574 -0.00001 0.00338 0.00003 0.00341 -3.11233 D91 -3.00417 0.00018 -0.00793 0.00409 -0.00388 -3.00805 D92 -0.43172 -0.00017 0.01955 -0.00384 0.01574 -0.41598 D93 0.16179 0.00022 -0.00983 0.00493 -0.00495 0.15684 D94 2.73424 -0.00014 0.01765 -0.00301 0.01468 2.74892 D95 -0.05756 0.00001 -0.00021 0.00015 -0.00006 -0.05761 D96 3.05803 -0.00003 0.00182 -0.00074 0.00107 3.05910 D97 3.09198 0.00003 -0.00311 0.00025 -0.00286 3.08912 D98 -0.01494 0.00001 -0.00058 -0.00005 -0.00063 -0.01557 D99 0.77359 -0.00024 -0.00189 0.00037 -0.00154 0.77205 D100 2.88380 -0.00004 -0.00218 0.00048 -0.00171 2.88209 D101 -1.24677 -0.00001 -0.00287 0.00101 -0.00187 -1.24864 D102 -1.19596 -0.00012 0.00250 0.00036 0.00285 -1.19311 D103 0.91425 0.00008 0.00221 0.00047 0.00268 0.91693 D104 3.06686 0.00011 0.00152 0.00100 0.00252 3.06938 D105 2.98114 -0.00027 0.00327 -0.00034 0.00293 2.98406 D106 -1.19184 -0.00007 0.00298 -0.00023 0.00276 -1.18909 D107 0.96077 -0.00003 0.00229 0.00030 0.00260 0.96337 D108 -2.16765 0.00000 -0.11168 0.00008 -0.11159 -2.27924 D109 -0.05298 -0.00005 -0.11824 -0.00003 -0.11827 -0.17125 D110 2.04597 0.00002 -0.11874 0.00036 -0.11838 1.92759 D111 1.89268 0.00002 0.10068 0.00150 0.10217 1.99485 D112 -0.42200 0.00023 0.09794 0.00130 0.09923 -0.32277 D113 -2.33596 0.00021 0.10114 0.00149 0.10263 -2.23333 D114 0.42037 -0.00010 0.01087 -0.00021 0.01070 0.43107 D115 2.50731 -0.00011 0.00988 -0.00077 0.00912 2.51644 D116 -1.74933 -0.00031 0.01401 -0.00211 0.01189 -1.73743 D117 -2.99264 0.00012 0.01098 -0.00034 0.01067 -2.98197 D118 -0.90569 0.00011 0.00999 -0.00090 0.00909 -0.89660 D119 1.12085 -0.00009 0.01412 -0.00224 0.01186 1.13271 D120 -2.49733 0.00004 0.01280 0.00306 0.01584 -2.48149 D121 -0.44666 0.00005 0.01069 0.00213 0.01280 -0.43386 D122 1.61138 0.00006 0.00953 0.00264 0.01214 1.62352 D123 -0.44093 0.00004 0.01082 0.00213 0.01293 -0.42800 D124 1.60974 0.00005 0.00871 0.00120 0.00989 1.61963 D125 -2.61541 0.00007 0.00755 0.00171 0.00923 -2.60618 D126 1.59669 -0.00017 0.01701 0.00077 0.01781 1.61451 D127 -2.63583 -0.00016 0.01490 -0.00016 0.01477 -2.62106 D128 -0.57779 -0.00015 0.01374 0.00035 0.01411 -0.56367 D129 -2.95776 0.00016 0.00106 0.00275 0.00381 -2.95395 D130 -0.88417 0.00015 -0.00021 0.00208 0.00188 -0.88229 D131 1.17613 0.00016 0.00007 0.00251 0.00259 1.17872 D132 0.45078 -0.00005 0.00072 0.00277 0.00349 0.45427 D133 2.52437 -0.00006 -0.00055 0.00210 0.00156 2.52593 D134 -1.69852 -0.00006 -0.00027 0.00253 0.00228 -1.69625 D135 -3.06838 0.00005 0.00039 0.00152 0.00190 -3.06648 D136 -1.04558 0.00001 -0.00133 0.00071 -0.00063 -1.04621 D137 0.99118 0.00002 0.00047 0.00133 0.00179 0.99297 D138 0.14522 0.00003 0.00287 0.00243 0.00530 0.15053 D139 2.16802 -0.00001 0.00115 0.00163 0.00278 2.17080 D140 -2.07840 -0.00001 0.00295 0.00225 0.00519 -2.07321 D141 -1.31470 -0.00015 -0.00292 -0.00503 -0.00796 -1.32266 D142 0.68538 -0.00021 0.00064 -0.00546 -0.00484 0.68055 D143 3.05372 -0.00012 -0.00380 -0.00516 -0.00894 3.04478 D144 1.31562 -0.00004 -0.01331 0.00105 -0.01225 1.30337 D145 -2.89475 -0.00005 -0.01343 0.00101 -0.01242 -2.90717 D146 -0.80404 -0.00005 -0.01298 0.00117 -0.01180 -0.81584 D147 0.83171 -0.00005 -0.00007 0.00077 0.00070 0.83240 D148 2.92063 -0.00001 -0.00032 0.00090 0.00058 2.92121 D149 -1.28846 -0.00000 -0.00075 0.00097 0.00021 -1.28825 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.362638 0.001800 NO RMS Displacement 0.057093 0.001200 NO Predicted change in Energy=-5.559604D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:28:59 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.109595 14.298114 -1.474950 2 8 0 21.052403 14.048137 -2.597826 3 8 0 20.155107 13.606521 -0.123235 4 8 0 20.107177 15.933842 -1.081623 5 6 0 20.745436 16.916943 -1.902498 6 1 0 20.754686 16.593201 -2.947547 7 1 0 21.785672 17.040835 -1.577447 8 6 0 20.077510 18.278913 -1.767155 9 1 0 20.662103 18.984272 -2.374732 10 8 0 18.700261 18.269920 -2.288320 11 6 0 17.870477 19.083763 -1.487250 12 1 0 17.188834 19.658074 -2.117441 13 7 0 17.016874 18.182903 -0.628472 14 6 0 17.457247 16.951459 -0.261730 15 1 0 18.300758 16.461606 -0.729279 16 7 0 16.762619 16.449031 0.743941 17 6 0 15.778485 17.380708 1.028827 18 6 0 14.631500 17.293815 1.865771 19 8 0 14.215280 16.335300 2.525994 20 7 0 13.911739 18.513130 1.835941 21 1 0 13.118559 18.545520 2.467348 22 6 0 14.205411 19.595056 1.029815 23 7 0 13.428256 20.705094 1.174873 24 1 0 13.587241 21.433152 0.492319 25 1 0 12.493508 20.635206 1.549003 26 7 0 15.198284 19.608668 0.166362 27 6 0 15.949532 18.486358 0.192756 28 6 0 19.888982 18.832870 -0.349206 29 1 0 19.445294 18.045732 0.255002 30 6 0 18.803036 19.889466 -0.581717 31 1 0 18.331598 20.233420 0.341561 32 1 0 19.202712 20.753049 -1.125870 33 8 0 21.046201 19.269134 0.297917 34 78 0 17.489914 14.705071 1.567140 35 7 0 19.363992 15.532233 1.890365 36 7 0 15.525741 13.939876 1.383259 37 7 0 18.470177 12.889474 1.881550 38 1 0 17.906737 12.049427 1.752293 39 1 0 19.176146 12.949995 1.091400 40 1 0 18.960541 12.794133 2.771984 41 1 0 15.363827 13.054727 1.863040 42 1 0 14.913479 14.654512 1.813965 43 1 0 15.257233 13.819208 0.405536 44 1 0 19.452491 16.585619 1.990838 45 1 0 19.766301 15.174709 2.759058 46 1 0 19.978152 15.217705 1.123512 47 15 0 21.257345 18.670131 1.878549 48 8 0 22.458614 17.785657 1.901214 49 8 0 19.886297 18.177849 2.334332 50 8 0 21.503746 20.088522 2.656052 51 6 0 22.774618 20.719816 2.507233 52 1 0 22.866132 21.181279 1.515311 53 1 0 22.835516 21.500567 3.271496 54 1 0 23.588106 20.000626 2.645313 55 8 0 18.528918 14.119352 -1.955965 56 6 0 18.197015 14.515020 -3.288954 57 1 0 18.915736 14.106011 -4.005229 58 1 0 17.197863 14.122422 -3.501877 59 1 0 18.176884 15.609365 -3.383290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1004197 0.0934161 0.0697019 Leave Link 202 at Mon Dec 8 20:28:59 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.8235109121 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:28:59 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= 19306 NPrTT= 120500 LenC2= 16217 LenP2D= 54238. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.66D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:29:00 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:29:00 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.016724 0.013817 -0.050209 Rot= 1.000000 -0.000160 0.000561 0.000305 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30908926445 Leave Link 401 at Mon Dec 8 20:29:02 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50394978930 DIIS: error= 4.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50394978930 IErMin= 1 ErrMin= 4.50D-03 ErrMax= 4.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-03 BMatP= 8.25D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.254 Goal= None Shift= 0.000 GapD= 1.254 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.99D-04 MaxDP=2.08D-02 OVMax= 2.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-04 CP: 1.00D+00 E= -2465.51869774474 Delta-E= -0.014747955433 Rises=F Damp=F DIIS: error= 6.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51869774474 IErMin= 2 ErrMin= 6.20D-04 ErrMax= 6.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 8.25D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 Coeff-Com: -0.587D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.583D-01 0.106D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=4.47D-03 DE=-1.47D-02 OVMax= 6.49D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.96D-05 CP: 1.00D+00 1.07D+00 E= -2465.51862994812 Delta-E= 0.000067796621 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51869774474 IErMin= 2 ErrMin= 6.20D-04 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-04 BMatP= 1.64D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.502D-01 0.667D+00 0.383D+00 Coeff-En: 0.000D+00 0.589D+00 0.411D+00 Coeff: -0.106D-01 0.605D+00 0.405D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=4.01D-03 DE= 6.78D-05 OVMax= 5.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.08D+00 3.37D-01 E= -2465.51888368286 Delta-E= -0.000253734745 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51888368286 IErMin= 4 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.159D-01 0.182D+00 0.236D+00 0.598D+00 Coeff-En: 0.000D+00 0.000D+00 0.416D-01 0.958D+00 Coeff: -0.158D-01 0.181D+00 0.236D+00 0.599D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=9.02D-04 DE=-2.54D-04 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.08D+00 4.61D-01 6.99D-01 E= -2465.51890085986 Delta-E= -0.000017177002 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51890085986 IErMin= 5 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.438D-01 0.107D+00 0.373D+00 0.481D+00 Coeff: -0.455D-02 0.438D-01 0.107D+00 0.373D+00 0.481D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=2.25D-04 DE=-1.72D-05 OVMax= 2.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.08D+00 4.61D-01 7.75D-01 6.09D-01 E= -2465.51890262200 Delta-E= -0.000001762141 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51890262200 IErMin= 6 ErrMin= 9.06D-06 ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03-0.179D-02 0.210D-01 0.983D-01 0.204D+00 0.679D+00 Coeff: -0.312D-03-0.179D-02 0.210D-01 0.983D-01 0.204D+00 0.679D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=4.05D-05 DE=-1.76D-06 OVMax= 5.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.63D-07 CP: 1.00D+00 1.08D+00 4.63D-01 7.85D-01 6.49D-01 CP: 7.03D-01 E= -2465.51890266879 Delta-E= -0.000000046790 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51890266879 IErMin= 7 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 7.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.513D-02 0.323D-02 0.265D-01 0.806D-01 0.405D+00 Coeff-Com: 0.490D+00 Coeff: 0.195D-03-0.513D-02 0.323D-02 0.265D-01 0.806D-01 0.405D+00 Coeff: 0.490D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=1.45D-05 DE=-4.68D-08 OVMax= 3.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.08D+00 4.63D-01 7.86D-01 6.48D-01 CP: 7.65D-01 5.67D-01 E= -2465.51890268240 Delta-E= -0.000000013606 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51890268240 IErMin= 8 ErrMin= 7.41D-07 ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.295D-02 0.200D-03 0.773D-02 0.311D-01 0.181D+00 Coeff-Com: 0.285D+00 0.498D+00 Coeff: 0.142D-03-0.295D-02 0.200D-03 0.773D-02 0.311D-01 0.181D+00 Coeff: 0.285D+00 0.498D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=5.25D-06 DE=-1.36D-08 OVMax= 1.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.39D-08 CP: 1.00D+00 1.08D+00 4.63D-01 7.86D-01 6.52D-01 CP: 7.75D-01 6.03D-01 6.09D-01 E= -2465.51890268337 Delta-E= -0.000000000976 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51890268337 IErMin= 9 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-04-0.116D-02-0.251D-03 0.153D-02 0.910D-02 0.592D-01 Coeff-Com: 0.111D+00 0.300D+00 0.521D+00 Coeff: 0.622D-04-0.116D-02-0.251D-03 0.153D-02 0.910D-02 0.592D-01 Coeff: 0.111D+00 0.300D+00 0.521D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.01D-06 DE=-9.76D-10 OVMax= 4.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.08D+00 4.63D-01 7.86D-01 6.52D-01 CP: 7.77D-01 6.09D-01 6.85D-01 6.81D-01 E= -2465.51890268336 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.51890268337 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.154D-03-0.176D-03-0.467D-03-0.149D-03 0.260D-02 Coeff-Com: 0.143D-01 0.916D-01 0.322D+00 0.570D+00 Coeff: 0.113D-04-0.154D-03-0.176D-03-0.467D-03-0.149D-03 0.260D-02 Coeff: 0.143D-01 0.916D-01 0.322D+00 0.570D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=7.62D-07 DE= 1.46D-11 OVMax= 1.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.59D-09 CP: 1.00D+00 1.08D+00 4.63D-01 7.86D-01 6.52D-01 CP: 7.77D-01 6.14D-01 6.97D-01 7.76D-01 6.70D-01 E= -2465.51890268359 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51890268359 IErMin=11 ErrMin= 3.82D-08 ErrMax= 3.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.600D-04-0.623D-04-0.435D-03-0.120D-02-0.592D-02 Coeff-Com: -0.576D-02 0.138D-01 0.116D+00 0.322D+00 0.562D+00 Coeff: -0.128D-05 0.600D-04-0.623D-04-0.435D-03-0.120D-02-0.592D-02 Coeff: -0.576D-02 0.138D-01 0.116D+00 0.322D+00 0.562D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=2.74D-07 DE=-2.26D-10 OVMax= 5.37D-07 SCF Done: E(RB3LYP) = -2465.51890268 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0386 KE= 2.373850545106D+03 PE=-1.563552616748D+04 EE= 5.863333208774D+03 Leave Link 502 at Mon Dec 8 20:29:37 2025, MaxMem= 4026531840 cpu: 835.5 elap: 34.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:29:37 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= 19306 NPrTT= 120500 LenC2= 16217 LenP2D= 54238. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:29:37 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:29:37 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:29:48 2025, MaxMem= 4026531840 cpu: 251.6 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.18065882D+00 1.54117184D-01 7.51389291D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001394345 -0.000958782 -0.000362790 2 8 0.000058210 0.000095807 0.000033713 3 8 0.000922941 0.000244283 0.000987765 4 8 -0.001336091 0.001245435 0.000338327 5 6 0.000756882 -0.000478715 -0.000644024 6 1 -0.000219833 -0.000051475 0.000030145 7 1 -0.000056109 -0.000068695 0.000239812 8 6 0.000565285 0.000994426 0.000161575 9 1 -0.000147251 -0.000003927 -0.000076261 10 8 -0.000330360 0.001130959 0.000766325 11 6 0.001739890 0.000351778 -0.001436007 12 1 -0.000221405 -0.000053081 0.000164530 13 7 -0.000544460 -0.001207711 0.000651608 14 6 0.000403577 0.000214472 -0.000740194 15 1 0.000344370 -0.000056483 -0.000205682 16 7 -0.001096670 -0.000381209 0.000483778 17 6 0.000431172 0.000038698 0.000094052 18 6 -0.000053669 0.000181180 0.000156073 19 8 -0.000077256 0.000386445 0.000024330 20 7 -0.000039171 -0.000089492 -0.000056401 21 1 -0.000040342 -0.000003915 0.000022356 22 6 0.000162635 -0.000563542 -0.000185440 23 7 0.000316324 0.000581614 0.000619183 24 1 -0.000189236 0.000020569 -0.000270938 25 1 -0.000259652 -0.000090272 -0.000149633 26 7 -0.000036288 -0.000012566 0.000065748 27 6 0.000433405 -0.000260213 -0.000019800 28 6 0.000777847 -0.000938092 0.000935743 29 1 -0.000211862 -0.000277844 0.000062460 30 6 -0.001488773 0.000695186 -0.000096877 31 1 0.000124118 -0.000100782 -0.000048175 32 1 0.000056738 -0.000078698 -0.000077067 33 8 0.000454848 0.000030883 -0.001738712 34 78 -0.000069731 -0.000070437 -0.000413368 35 7 -0.000359549 0.001336215 -0.000420306 36 7 0.000278911 -0.000305044 0.000091135 37 7 0.000197646 -0.000205451 0.000003299 38 1 -0.000050531 0.000083946 0.000138483 39 1 -0.000113266 0.000080221 0.000146556 40 1 0.000033099 -0.000159690 -0.000092782 41 1 -0.000014832 0.000024334 -0.000024409 42 1 -0.000029100 0.000060778 -0.000014025 43 1 0.000056979 -0.000006624 -0.000045445 44 1 0.000225727 -0.000388858 0.000211972 45 1 0.000105484 0.000043049 -0.000100889 46 1 0.000130336 -0.000661164 -0.000092325 47 15 -0.000760511 -0.000058921 0.001997442 48 8 0.000154016 0.000294790 -0.000384217 49 8 0.000294976 -0.000300282 -0.000556489 50 8 -0.000212328 -0.000467438 -0.000359717 51 6 -0.000190048 -0.000168931 0.000135810 52 1 0.000112305 0.000013574 -0.000058458 53 1 -0.000031091 -0.000018730 -0.000021116 54 1 0.000055823 0.000010717 -0.000019049 55 8 0.000407284 0.000652094 0.000421402 56 6 0.000031073 -0.000225943 -0.000242711 57 1 -0.000019235 -0.000024999 -0.000020954 58 1 -0.000016098 -0.000027430 -0.000132327 59 1 -0.000022805 -0.000046015 0.000122964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997442 RMS 0.000496727 Leave Link 716 at Mon Dec 8 20:29:48 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005168563 RMS 0.000698768 Search for a local minimum. Step number 111 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69877D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 DE= -5.26D-05 DEPred=-5.56D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.3995D+00 9.2859D-01 Trust test= 9.46D-01 RLast= 3.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00052 0.00119 0.00140 0.00241 0.00272 Eigenvalues --- 0.00344 0.00485 0.00698 0.00826 0.00975 Eigenvalues --- 0.01167 0.01419 0.01557 0.01605 0.01735 Eigenvalues --- 0.01753 0.01904 0.01964 0.02104 0.02195 Eigenvalues --- 0.02237 0.02409 0.02563 0.02804 0.02989 Eigenvalues --- 0.03075 0.03273 0.03412 0.03531 0.03675 Eigenvalues --- 0.03848 0.04029 0.04137 0.04391 0.04485 Eigenvalues --- 0.05065 0.05089 0.05242 0.05660 0.05986 Eigenvalues --- 0.06019 0.06130 0.06282 0.06561 0.06942 Eigenvalues --- 0.07017 0.07592 0.08199 0.09117 0.09178 Eigenvalues --- 0.09903 0.09913 0.10277 0.10494 0.11098 Eigenvalues --- 0.11291 0.11700 0.11950 0.12067 0.12530 Eigenvalues --- 0.13054 0.13754 0.14006 0.14621 0.15030 Eigenvalues --- 0.15283 0.15581 0.15662 0.15720 0.15779 Eigenvalues --- 0.15884 0.15924 0.15962 0.15991 0.16027 Eigenvalues --- 0.16118 0.16176 0.16237 0.16385 0.16492 Eigenvalues --- 0.16527 0.16968 0.17073 0.17440 0.17795 Eigenvalues --- 0.18208 0.19036 0.19276 0.20132 0.21053 Eigenvalues --- 0.21812 0.21956 0.22117 0.22775 0.23534 Eigenvalues --- 0.24150 0.24405 0.24495 0.24825 0.24961 Eigenvalues --- 0.24989 0.25271 0.26514 0.26640 0.27051 Eigenvalues --- 0.28192 0.28886 0.29455 0.30120 0.31761 Eigenvalues --- 0.32244 0.32638 0.33422 0.33736 0.34060 Eigenvalues --- 0.34155 0.34191 0.34287 0.34328 0.34375 Eigenvalues --- 0.34416 0.34480 0.34537 0.34621 0.34713 Eigenvalues --- 0.35145 0.35224 0.35544 0.35668 0.36140 Eigenvalues --- 0.36698 0.36986 0.38224 0.39744 0.41707 Eigenvalues --- 0.42122 0.42673 0.42752 0.43146 0.43312 Eigenvalues --- 0.43439 0.43495 0.43657 0.43831 0.43967 Eigenvalues --- 0.44303 0.44374 0.45294 0.46925 0.47065 Eigenvalues --- 0.48135 0.49816 0.50919 0.51235 0.53016 Eigenvalues --- 0.54881 0.56458 0.58175 0.61612 0.62884 Eigenvalues --- 0.65542 0.66703 0.67099 0.70872 0.80817 Eigenvalues --- 0.90369 1.08265 1.88039 2.11913 4.96967 Eigenvalues --- 16.82438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.04235290D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.26D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5529410137D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.74D-08 Info= 0 Equed=N FErr= 1.32D-08 BErr= 9.08D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.38D-08 Info= 0 Equed=N FErr= 2.58D-09 BErr= 6.40D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.01D-07 Info= 0 Equed=N FErr= 1.95D-09 BErr= 6.52D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.38D-07 Info= 0 Equed=N FErr= 1.46D-09 BErr= 9.13D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.11D-06 Info= 0 Equed=N FErr= 1.34D-10 BErr= 8.73D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.70D-06 Info= 0 Equed=N FErr= 2.82D-11 BErr= 8.09D-17 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29928 1.81367 -0.05329 -1.04477 -0.01489 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01372172 RMS(Int)= 0.00008721 Iteration 2 RMS(Cart)= 0.00027297 RMS(Int)= 0.00002769 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002769 ITry= 1 IFail=0 DXMaxC= 8.46D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81069 -0.00000 0.00003 -0.00000 0.00003 2.81072 R2 2.87058 0.00079 -0.00062 0.00018 -0.00045 2.87014 R3 3.17919 0.00009 -0.00079 0.00111 0.00032 3.17951 R4 3.14051 -0.00044 0.00071 -0.00071 -0.00000 3.14051 R5 2.70416 0.00061 -0.00052 0.00037 -0.00015 2.70401 R6 2.06752 -0.00002 0.00014 -0.00013 0.00001 2.06753 R7 2.07276 0.00001 -0.00006 0.00009 0.00003 2.07279 R8 2.87798 -0.00078 -0.00072 0.00017 -0.00055 2.87743 R9 2.07735 -0.00004 0.00010 -0.00013 -0.00003 2.07732 R10 2.78278 -0.00036 -0.00041 0.00044 0.00003 2.78281 R11 2.89874 -0.00124 -0.00036 -0.00063 -0.00098 2.89776 R12 2.66752 -0.00150 0.00206 -0.00132 0.00073 2.66825 R13 2.06284 0.00002 -0.00001 0.00004 0.00003 2.06287 R14 2.85198 0.00069 -0.00259 0.00169 -0.00091 2.85107 R15 2.88999 -0.00016 0.00049 -0.00039 0.00008 2.89008 R16 2.56675 -0.00050 0.00062 -0.00038 0.00025 2.56700 R17 2.60873 -0.00046 0.00044 -0.00024 0.00021 2.60894 R18 2.04411 0.00038 -0.00044 0.00031 -0.00013 2.04398 R19 2.49724 0.00028 -0.00065 0.00065 0.00000 2.49724 R20 2.61691 0.00046 0.00011 -0.00016 -0.00006 2.61685 R21 3.89486 0.00003 -0.00006 -0.00019 -0.00025 3.89461 R22 2.68820 0.00033 -0.00021 0.00009 -0.00012 2.68808 R23 2.63936 0.00032 -0.00013 -0.00010 -0.00024 2.63912 R24 2.33585 -0.00026 0.00010 -0.00003 0.00008 2.33592 R25 2.67626 -0.00010 0.00004 -0.00009 -0.00006 2.67621 R26 1.91680 0.00005 -0.00003 0.00002 -0.00001 1.91679 R27 2.60936 -0.00014 0.00017 -0.00007 0.00009 2.60945 R28 2.57530 0.00051 -0.00103 0.00075 -0.00027 2.57503 R29 2.48665 -0.00011 0.00026 -0.00015 0.00010 2.48675 R30 1.90967 0.00017 -0.00025 0.00017 -0.00008 1.90960 R31 1.90723 0.00019 -0.00032 0.00022 -0.00010 1.90713 R32 2.55263 -0.00000 -0.00025 0.00013 -0.00011 2.55252 R33 2.05408 0.00032 -0.00048 0.00009 -0.00038 2.05370 R34 2.89673 0.00064 -0.00111 0.00082 -0.00028 2.89645 R35 2.63767 -0.00077 0.00044 -0.00020 0.00024 2.63791 R36 2.06405 -0.00013 0.00012 -0.00019 -0.00007 2.06398 R37 2.07149 -0.00000 -0.00004 0.00004 0.00001 2.07149 R38 3.21908 0.00086 -0.00144 0.00092 -0.00051 3.21857 R39 3.91900 0.00016 0.00042 -0.00079 -0.00037 3.91864 R40 3.99860 -0.00019 -0.00005 0.00012 0.00007 3.99867 R41 3.94413 0.00024 -0.00088 0.00098 0.00010 3.94423 R42 2.00663 -0.00035 0.00041 -0.00009 0.00032 2.00695 R43 1.93113 -0.00006 -0.00003 -0.00001 -0.00004 1.93109 R44 1.94943 0.00035 -0.00066 0.00046 -0.00020 1.94923 R45 1.92705 -0.00003 0.00001 0.00003 0.00003 1.92709 R46 1.95573 0.00005 0.00004 0.00005 0.00009 1.95582 R47 1.92956 0.00003 -0.00001 -0.00000 -0.00001 1.92954 R48 1.92701 -0.00006 0.00005 -0.00002 0.00003 1.92704 R49 2.00560 -0.00018 0.00025 -0.00030 -0.00004 2.00555 R50 1.92939 -0.00005 0.00006 -0.00010 -0.00004 1.92935 R51 2.81934 -0.00006 -0.00037 -0.00006 -0.00043 2.81891 R52 2.88445 -0.00033 0.00053 -0.00009 0.00044 2.88489 R53 3.09192 -0.00074 0.00152 -0.00061 0.00091 3.09282 R54 2.69629 -0.00012 0.00001 -0.00018 -0.00017 2.69612 R55 2.07460 0.00007 0.00000 0.00011 0.00011 2.07471 R56 2.06783 -0.00003 0.00003 -0.00002 0.00002 2.06785 R57 2.06842 0.00003 -0.00001 0.00002 0.00001 2.06843 R58 2.70143 0.00017 -0.00035 0.00022 -0.00013 2.70130 R59 2.06741 0.00001 0.00009 -0.00005 0.00004 2.06745 R60 2.06817 0.00005 -0.00001 -0.00003 -0.00004 2.06813 R61 2.07603 -0.00006 0.00005 0.00001 0.00006 2.07609 A1 2.18496 -0.00022 0.00046 -0.00002 0.00044 2.18540 A2 1.91859 0.00005 -0.00035 0.00010 -0.00025 1.91834 A3 1.94584 0.00024 -0.00019 0.00008 -0.00011 1.94574 A4 1.80767 -0.00137 -0.00015 -0.00032 -0.00047 1.80720 A5 1.81016 0.00109 -0.00052 0.00031 -0.00021 1.80994 A6 1.74253 0.00025 0.00088 -0.00022 0.00067 1.74319 A7 2.13319 0.00400 -0.00058 -0.00048 -0.00106 2.13214 A8 1.92668 0.00227 0.00073 0.00009 0.00082 1.92750 A9 1.90774 0.00075 0.00111 -0.00069 0.00043 1.90817 A10 1.94743 -0.00517 0.00048 -0.00065 -0.00017 1.94727 A11 1.88438 -0.00032 -0.00193 0.00072 -0.00121 1.88317 A12 1.93180 0.00175 -0.00058 0.00049 -0.00009 1.93171 A13 1.86354 0.00081 0.00012 0.00006 0.00017 1.86372 A14 1.86657 0.00173 -0.00009 0.00049 0.00041 1.86697 A15 1.95332 0.00063 -0.00011 -0.00018 -0.00031 1.95301 A16 2.04767 -0.00366 -0.00042 -0.00051 -0.00093 2.04674 A17 1.88144 -0.00053 0.00027 -0.00043 -0.00015 1.88130 A18 1.92255 0.00124 0.00055 0.00096 0.00152 1.92407 A19 1.78688 0.00069 -0.00010 -0.00037 -0.00050 1.78638 A20 1.92348 -0.00054 0.00009 0.00002 0.00004 1.92352 A21 1.92067 0.00051 -0.00069 0.00039 -0.00029 1.92038 A22 1.88731 -0.00189 -0.00086 0.00041 -0.00044 1.88687 A23 1.85596 0.00086 -0.00033 0.00056 0.00018 1.85614 A24 1.86436 0.00082 0.00110 -0.00096 0.00013 1.86449 A25 2.03245 -0.00044 -0.00062 0.00034 -0.00027 2.03218 A26 1.89910 -0.00006 0.00137 -0.00072 0.00066 1.89977 A27 2.10766 -0.00122 -0.00100 0.00125 0.00013 2.10779 A28 2.27129 0.00083 0.00016 -0.00105 -0.00100 2.27029 A29 1.86434 0.00036 -0.00018 0.00008 -0.00015 1.86419 A30 2.14920 -0.00012 0.00048 -0.00055 -0.00009 2.14912 A31 1.96033 -0.00001 -0.00001 0.00007 0.00010 1.96043 A32 2.17325 0.00012 -0.00046 0.00046 -0.00002 2.17323 A33 1.84868 -0.00014 0.00020 -0.00035 -0.00017 1.84851 A34 2.02659 -0.00140 0.00078 -0.00085 -0.00012 2.02647 A35 2.40072 0.00152 -0.00109 0.00108 -0.00005 2.40066 A36 2.28226 0.00059 -0.00031 -0.00025 -0.00056 2.28170 A37 1.89907 -0.00020 0.00005 0.00021 0.00027 1.89934 A38 2.09358 -0.00038 0.00019 0.00011 0.00030 2.09387 A39 2.25638 0.00024 -0.00001 -0.00016 -0.00017 2.25621 A40 1.92282 0.00017 -0.00016 0.00007 -0.00008 1.92274 A41 2.10337 -0.00041 0.00016 0.00008 0.00024 2.10361 A42 1.99523 -0.00003 0.00007 -0.00000 0.00007 1.99529 A43 2.18806 0.00005 -0.00002 -0.00012 -0.00015 2.18792 A44 2.09983 -0.00002 -0.00005 0.00013 0.00007 2.09991 A45 2.04294 -0.00000 0.00018 -0.00013 0.00005 2.04299 A46 2.15515 -0.00000 -0.00004 0.00015 0.00010 2.15525 A47 2.08484 0.00000 -0.00011 -0.00004 -0.00014 2.08470 A48 2.01000 -0.00000 0.00194 -0.00104 0.00068 2.01068 A49 2.10740 -0.00014 0.00265 -0.00162 0.00081 2.10821 A50 2.03306 -0.00006 0.00250 -0.00147 0.00078 2.03384 A51 1.98037 0.00007 -0.00010 0.00006 -0.00003 1.98034 A52 1.85124 -0.00000 -0.00009 0.00001 -0.00006 1.85117 A53 2.21556 -0.00008 0.00005 0.00018 0.00020 2.21577 A54 2.21593 0.00009 0.00003 -0.00018 -0.00015 2.21578 A55 1.87809 -0.00054 -0.00115 -0.00006 -0.00121 1.87688 A56 1.76785 -0.00017 0.00056 0.00021 0.00076 1.76861 A57 2.02588 0.00057 0.00076 -0.00071 0.00003 2.02591 A58 1.86951 -0.00011 -0.00023 -0.00004 -0.00025 1.86926 A59 1.88288 -0.00019 -0.00073 0.00056 -0.00016 1.88272 A60 2.02888 0.00035 0.00069 0.00003 0.00070 2.02958 A61 1.73014 -0.00049 0.00082 -0.00084 -0.00005 1.73009 A62 1.98583 0.00038 -0.00038 0.00057 0.00021 1.98604 A63 1.92139 -0.00006 0.00020 -0.00020 -0.00001 1.92138 A64 1.97645 -0.00031 -0.00051 -0.00016 -0.00066 1.97579 A65 1.93909 0.00052 0.00022 0.00002 0.00025 1.93933 A66 1.90594 -0.00004 -0.00024 0.00049 0.00025 1.90618 A67 2.00760 -0.00316 0.00232 -0.00042 0.00191 2.00951 A68 1.61445 -0.00049 -0.00103 0.00015 -0.00087 1.61359 A69 1.51449 0.00054 -0.00023 0.00005 -0.00018 1.51431 A70 1.46968 0.00020 0.00111 -0.00072 0.00039 1.47007 A71 1.70569 -0.00035 0.00015 0.00077 0.00091 1.70660 A72 2.07800 0.00050 -0.00404 0.00143 -0.00259 2.07540 A73 1.92699 0.00006 0.00168 -0.00101 0.00065 1.92764 A74 1.87605 -0.00044 0.00110 -0.00034 0.00075 1.87680 A75 1.80680 -0.00031 0.00127 -0.00057 0.00071 1.80751 A76 1.89988 0.00016 -0.00002 0.00086 0.00086 1.90074 A77 1.86592 0.00001 0.00041 -0.00055 -0.00019 1.86573 A78 2.00468 0.00007 0.00014 -0.00047 -0.00033 2.00435 A79 1.83722 -0.00002 -0.00039 0.00007 -0.00031 1.83690 A80 1.94986 -0.00008 0.00012 0.00058 0.00070 1.95056 A81 1.88561 -0.00003 0.00032 -0.00037 -0.00005 1.88556 A82 1.88197 0.00005 -0.00010 0.00010 -0.00000 1.88197 A83 1.90131 0.00003 -0.00010 0.00007 -0.00002 1.90130 A84 2.02418 -0.00009 0.00069 -0.00096 -0.00027 2.02391 A85 1.72203 -0.00011 0.00029 -0.00037 -0.00008 1.72194 A86 2.02437 0.00022 -0.00096 0.00119 0.00024 2.02461 A87 1.89668 0.00010 -0.00020 -0.00015 -0.00035 1.89633 A88 1.87444 -0.00011 0.00009 -0.00003 0.00005 1.87449 A89 1.91256 -0.00000 0.00012 0.00029 0.00040 1.91296 A90 1.89902 -0.00066 0.00082 -0.00051 0.00031 1.89933 A91 1.85370 -0.00050 0.00008 0.00013 0.00022 1.85392 A92 1.72618 0.00052 0.00075 0.00025 0.00100 1.72718 A93 2.12645 0.00011 -0.00008 0.00039 0.00029 2.12674 A94 1.96650 0.00015 -0.00045 0.00003 -0.00044 1.96606 A95 1.84727 0.00044 -0.00087 -0.00030 -0.00117 1.84609 A96 2.05797 -0.00010 -0.00076 0.00093 0.00017 2.05814 A97 1.93314 0.00014 -0.00007 0.00037 0.00030 1.93344 A98 1.86755 -0.00006 0.00011 -0.00020 -0.00009 1.86746 A99 1.93704 0.00004 -0.00001 0.00005 0.00004 1.93708 A100 1.90340 -0.00001 -0.00001 -0.00012 -0.00013 1.90327 A101 1.90521 -0.00010 0.00006 -0.00032 -0.00026 1.90495 A102 1.91702 -0.00001 -0.00008 0.00022 0.00014 1.91715 A103 2.04986 -0.00003 0.00037 0.00013 0.00050 2.05036 A104 1.93317 0.00003 0.00012 -0.00016 -0.00004 1.93312 A105 1.86930 0.00018 -0.00002 -0.00005 -0.00007 1.86923 A106 1.93910 -0.00019 0.00042 -0.00016 0.00025 1.93935 A107 1.91588 -0.00009 -0.00017 0.00021 0.00003 1.91591 A108 1.90523 0.00007 -0.00003 0.00002 -0.00001 1.90521 A109 1.90065 -0.00000 -0.00032 0.00015 -0.00016 1.90049 A110 3.22018 0.00019 -0.00007 0.00081 0.00073 3.22091 A111 3.17537 -0.00014 0.00126 0.00005 0.00130 3.17667 A112 2.87497 0.00011 0.00007 -0.00004 0.00003 2.87500 A113 3.06618 0.00033 0.00013 -0.00090 -0.00078 3.06540 D1 0.18284 -0.00012 0.00990 -0.00102 0.00888 0.19171 D2 2.55470 -0.00141 0.01012 -0.00122 0.00890 2.56360 D3 -1.86409 -0.00053 0.00981 -0.00104 0.00876 -1.85532 D4 -0.60511 0.00038 -0.00505 0.00212 -0.00293 -0.60803 D5 -2.99947 -0.00043 -0.00507 0.00182 -0.00325 -3.00272 D6 1.42133 0.00066 -0.00506 0.00215 -0.00291 1.41842 D7 0.49759 0.00082 0.00266 -0.00105 0.00161 0.49920 D8 -1.57262 -0.00061 0.00391 -0.00157 0.00234 -1.57028 D9 2.65344 0.00104 0.00278 -0.00081 0.00196 2.65540 D10 3.08053 -0.00127 -0.00736 0.00031 -0.00705 3.07347 D11 -1.14592 -0.00050 -0.00715 -0.00001 -0.00716 -1.15307 D12 0.91191 -0.00173 -0.00773 -0.00102 -0.00875 0.90317 D13 -1.04970 -0.00077 -0.00650 0.00032 -0.00619 -1.05589 D14 1.00704 0.00001 -0.00629 0.00001 -0.00629 1.00075 D15 3.06486 -0.00123 -0.00687 -0.00100 -0.00788 3.05699 D16 0.99703 0.00025 -0.00906 0.00147 -0.00758 0.98944 D17 3.05377 0.00103 -0.00885 0.00116 -0.00769 3.04608 D18 -1.17159 -0.00021 -0.00943 0.00015 -0.00927 -1.18086 D19 2.49505 -0.00343 0.00193 -0.00126 0.00066 2.49571 D20 -1.74030 -0.00129 0.00192 -0.00103 0.00089 -1.73941 D21 0.28715 0.00021 0.00261 -0.00029 0.00231 0.28946 D22 -0.85134 0.00054 -0.00090 0.00072 -0.00019 -0.85153 D23 -2.80999 0.00093 -0.00051 0.00070 0.00018 -2.80981 D24 1.25921 0.00026 -0.00224 0.00094 -0.00131 1.25791 D25 -2.99150 -0.00006 -0.00094 -0.00037 -0.00131 -2.99282 D26 1.33303 0.00032 -0.00054 -0.00040 -0.00094 1.33209 D27 -0.88095 -0.00035 -0.00227 -0.00016 -0.00243 -0.88338 D28 1.29412 -0.00031 -0.00142 -0.00009 -0.00152 1.29260 D29 -0.66453 0.00008 -0.00103 -0.00011 -0.00114 -0.66567 D30 -2.87851 -0.00059 -0.00276 0.00013 -0.00263 -2.88114 D31 2.42837 0.00025 -0.00504 0.00185 -0.00321 2.42516 D32 -1.82437 0.00043 -0.00460 0.00115 -0.00346 -1.82782 D33 0.21273 -0.00012 -0.00360 0.00079 -0.00281 0.20992 D34 0.49333 -0.00059 0.00552 -0.00100 0.00449 0.49782 D35 -2.98980 -0.00070 0.00004 0.00023 0.00026 -2.98955 D36 2.56002 -0.00053 0.00486 -0.00084 0.00400 2.56402 D37 -0.92310 -0.00064 -0.00063 0.00038 -0.00024 -0.92334 D38 -1.51564 -0.00057 0.00564 -0.00149 0.00416 -1.51148 D39 1.28442 -0.00069 0.00016 -0.00027 -0.00008 1.28434 D40 -0.61767 0.00038 0.00283 -0.00058 0.00225 -0.61542 D41 -2.72083 0.00087 0.00311 -0.00014 0.00297 -2.71786 D42 1.41657 0.00070 0.00354 -0.00104 0.00250 1.41907 D43 -2.76463 -0.00067 0.00441 -0.00175 0.00266 -2.76196 D44 1.41540 -0.00017 0.00469 -0.00131 0.00338 1.41878 D45 -0.73039 -0.00035 0.00513 -0.00221 0.00291 -0.72748 D46 1.41153 -0.00140 0.00233 -0.00016 0.00217 1.41369 D47 -0.69163 -0.00091 0.00260 0.00028 0.00288 -0.68875 D48 -2.83742 -0.00108 0.00304 -0.00062 0.00242 -2.83501 D49 -0.25483 -0.00002 -0.00490 0.00196 -0.00296 -0.25779 D50 2.85744 -0.00011 -0.00447 0.00125 -0.00325 2.85420 D51 -3.12562 -0.00009 -0.00070 0.00126 0.00057 -3.12505 D52 -0.01335 -0.00019 -0.00027 0.00055 0.00028 -0.01306 D53 -2.85175 0.00063 0.00474 -0.00153 0.00319 -2.84856 D54 0.32053 0.00028 0.00540 -0.00178 0.00361 0.32414 D55 -0.01556 0.00027 -0.00030 -0.00022 -0.00052 -0.01608 D56 -3.12647 -0.00008 0.00035 -0.00047 -0.00011 -3.12657 D57 0.03653 0.00002 0.00072 -0.00064 0.00008 0.03661 D58 -2.99911 -0.00000 0.00231 0.00019 0.00251 -2.99660 D59 -3.13485 -0.00008 0.00118 -0.00138 -0.00022 -3.13507 D60 0.11269 -0.00011 0.00276 -0.00055 0.00222 0.11491 D61 2.95476 0.00017 -0.00148 0.00111 -0.00037 2.95440 D62 -0.04547 0.00016 -0.00090 0.00048 -0.00042 -0.04589 D63 -0.32799 -0.00013 -0.00340 -0.00023 -0.00362 -0.33161 D64 2.95496 -0.00014 -0.00282 -0.00086 -0.00367 2.95130 D65 0.94251 -0.00040 0.00080 -0.00022 0.00057 0.94308 D66 -2.28036 -0.00005 0.00058 -0.00110 -0.00052 -2.28087 D67 -2.04783 -0.00018 0.00290 0.00117 0.00406 -2.04377 D68 1.01249 0.00017 0.00269 0.00029 0.00297 1.01546 D69 -2.01393 -0.00035 -0.00052 0.00122 0.00070 -2.01323 D70 -0.06534 -0.00031 -0.00041 0.00057 0.00015 -0.06518 D71 1.92333 -0.00036 -0.00039 0.00092 0.00052 1.92385 D72 1.20764 -0.00001 0.00214 0.00312 0.00528 1.21292 D73 -3.12695 0.00003 0.00225 0.00246 0.00473 -3.12222 D74 -1.13829 -0.00002 0.00227 0.00281 0.00510 -1.13319 D75 -0.03444 0.00004 -0.00006 -0.00019 -0.00025 -0.03470 D76 -3.13776 0.00005 -0.00008 -0.00005 -0.00014 -3.13790 D77 2.95261 0.00007 -0.00071 0.00050 -0.00021 2.95240 D78 -0.15071 0.00008 -0.00073 0.00064 -0.00010 -0.15080 D79 0.03779 -0.00027 0.00074 -0.00015 0.00059 0.03838 D80 -3.13450 0.00008 0.00008 0.00011 0.00018 -3.13432 D81 -2.98033 -0.00037 0.00128 -0.00066 0.00063 -2.97970 D82 0.13057 -0.00002 0.00063 -0.00041 0.00022 0.13079 D83 -3.06384 -0.00001 -0.00031 -0.00044 -0.00074 -3.06458 D84 0.08940 -0.00004 0.00048 -0.00058 -0.00010 0.08930 D85 0.11214 -0.00002 -0.00032 -0.00031 -0.00063 0.11151 D86 -3.01780 -0.00005 0.00046 -0.00045 0.00001 -3.01779 D87 -3.10030 0.00005 -0.00117 0.00108 -0.00009 -3.10039 D88 0.01696 -0.00001 -0.00003 0.00019 0.00015 0.01712 D89 0.05359 0.00002 -0.00034 0.00093 0.00059 0.05417 D90 -3.11233 -0.00004 0.00080 0.00003 0.00083 -3.11150 D91 -3.00805 0.00020 -0.00491 0.00428 -0.00069 -3.00874 D92 -0.41598 -0.00021 0.00776 -0.00396 0.00386 -0.41211 D93 0.15684 0.00026 -0.00599 0.00513 -0.00092 0.15592 D94 2.74892 -0.00016 0.00668 -0.00311 0.00363 2.75254 D95 -0.05761 0.00007 -0.00019 0.00016 -0.00003 -0.05764 D96 3.05910 0.00001 0.00098 -0.00076 0.00022 3.05932 D97 3.08912 0.00034 -0.00089 0.00026 -0.00064 3.08848 D98 -0.01557 -0.00008 -0.00010 -0.00005 -0.00014 -0.01571 D99 0.77205 -0.00066 -0.00072 0.00038 -0.00036 0.77169 D100 2.88209 -0.00064 -0.00091 0.00048 -0.00044 2.88165 D101 -1.24864 -0.00053 -0.00143 0.00103 -0.00042 -1.24906 D102 -1.19311 0.00004 0.00039 0.00037 0.00075 -1.19236 D103 0.91693 0.00006 0.00020 0.00047 0.00067 0.91760 D104 3.06938 0.00017 -0.00033 0.00102 0.00069 3.07007 D105 2.98406 0.00015 0.00104 -0.00034 0.00069 2.98476 D106 -1.18909 0.00016 0.00085 -0.00024 0.00061 -1.18847 D107 0.96337 0.00027 0.00032 0.00030 0.00063 0.96400 D108 -2.27924 0.00097 -0.02743 0.00023 -0.02720 -2.30644 D109 -0.17125 0.00050 -0.02898 0.00011 -0.02888 -0.20013 D110 1.92759 0.00044 -0.02936 0.00050 -0.02887 1.89873 D111 1.99485 0.00051 0.02357 0.00135 0.02492 2.01977 D112 -0.32277 0.00121 0.02305 0.00112 0.02417 -0.29860 D113 -2.23333 0.00069 0.02369 0.00131 0.02501 -2.20832 D114 0.43107 -0.00002 0.00328 -0.00019 0.00312 0.43419 D115 2.51644 -0.00002 0.00347 -0.00077 0.00271 2.51915 D116 -1.73743 -0.00022 0.00543 -0.00216 0.00325 -1.73418 D117 -2.98197 0.00009 0.00339 -0.00035 0.00307 -2.97891 D118 -0.89660 0.00009 0.00358 -0.00092 0.00265 -0.89395 D119 1.13271 -0.00011 0.00553 -0.00232 0.00320 1.13591 D120 -2.48149 -0.00007 0.00120 0.00320 0.00439 -2.47710 D121 -0.43386 0.00001 0.00142 0.00227 0.00367 -0.43019 D122 1.62352 0.00001 0.00073 0.00280 0.00350 1.62702 D123 -0.42800 0.00004 0.00143 0.00227 0.00368 -0.42432 D124 1.61963 0.00012 0.00164 0.00134 0.00296 1.62259 D125 -2.60618 0.00011 0.00095 0.00187 0.00279 -2.60338 D126 1.61451 -0.00022 0.00386 0.00085 0.00474 1.61925 D127 -2.62106 -0.00014 0.00408 -0.00009 0.00402 -2.61703 D128 -0.56367 -0.00015 0.00339 0.00044 0.00385 -0.55982 D129 -2.95395 0.00014 -0.00191 0.00290 0.00099 -2.95296 D130 -0.88229 0.00012 -0.00171 0.00222 0.00052 -0.88176 D131 1.17872 0.00010 -0.00199 0.00266 0.00068 1.17940 D132 0.45427 0.00003 -0.00198 0.00294 0.00096 0.45523 D133 2.52593 0.00001 -0.00178 0.00226 0.00049 2.52642 D134 -1.69625 -0.00001 -0.00206 0.00270 0.00065 -1.69560 D135 -3.06648 0.00030 -0.00114 0.00155 0.00040 -3.06608 D136 -1.04621 0.00031 -0.00092 0.00076 -0.00017 -1.04638 D137 0.99297 0.00032 -0.00100 0.00136 0.00035 0.99332 D138 0.15053 -0.00003 -0.00127 0.00245 0.00118 0.15171 D139 2.17080 -0.00002 -0.00105 0.00166 0.00061 2.17140 D140 -2.07321 -0.00000 -0.00113 0.00227 0.00113 -2.07208 D141 -1.32266 -0.00007 0.00328 -0.00520 -0.00193 -1.32459 D142 0.68055 -0.00048 0.00446 -0.00565 -0.00121 0.67934 D143 3.04478 0.00017 0.00313 -0.00536 -0.00221 3.04257 D144 1.30337 -0.00004 -0.00333 0.00161 -0.00172 1.30165 D145 -2.90717 -0.00002 -0.00331 0.00156 -0.00176 -2.90892 D146 -0.81584 -0.00004 -0.00335 0.00173 -0.00162 -0.81746 D147 0.83240 -0.00007 -0.00057 0.00099 0.00042 0.83282 D148 2.92121 -0.00005 -0.00073 0.00112 0.00039 2.92160 D149 -1.28825 -0.00005 -0.00089 0.00119 0.00029 -1.28795 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.084582 0.001800 NO RMS Displacement 0.013712 0.001200 NO Predicted change in Energy=-1.807345D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:29:48 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.109009 14.291001 -1.481189 2 8 0 21.051560 14.038638 -2.603767 3 8 0 20.151975 13.599974 -0.129367 4 8 0 20.111285 15.926883 -1.087771 5 6 0 20.743966 16.908314 -1.914803 6 1 0 20.742931 16.585157 -2.960077 7 1 0 21.787826 17.029593 -1.600501 8 6 0 20.080822 18.271621 -1.772819 9 1 0 20.665174 18.977448 -2.380058 10 8 0 18.701820 18.268096 -2.289438 11 6 0 17.876886 19.082636 -1.483402 12 1 0 17.197242 19.662858 -2.110357 13 7 0 17.020468 18.181904 -0.628141 14 6 0 17.457630 16.948554 -0.263478 15 1 0 18.299041 16.456868 -0.732728 16 7 0 16.763036 16.446980 0.742643 17 6 0 15.782208 17.381342 1.029960 18 6 0 14.636197 17.296174 1.868305 19 8 0 14.218295 16.337477 2.527277 20 7 0 13.919903 18.517566 1.841563 21 1 0 13.127261 18.550944 2.473588 22 6 0 14.215812 19.600020 1.036884 23 7 0 13.442176 20.711982 1.184631 24 1 0 13.602482 21.441303 0.503798 25 1 0 12.508824 20.645479 1.562698 26 7 0 15.207577 19.612217 0.172053 27 6 0 15.955475 18.487678 0.195463 28 6 0 19.897542 18.819240 -0.352281 29 1 0 19.452616 18.030097 0.248023 30 6 0 18.814441 19.880435 -0.575957 31 1 0 18.346992 20.220248 0.350834 32 1 0 19.215158 20.745895 -1.116358 33 8 0 21.058017 19.247183 0.294838 34 78 0 17.489007 14.702389 1.565342 35 7 0 19.363069 15.529450 1.887671 36 7 0 15.523534 13.939914 1.383600 37 7 0 18.468709 12.886336 1.879227 38 1 0 17.904751 12.046656 1.749741 39 1 0 19.174197 12.946622 1.088660 40 1 0 18.959208 12.790404 2.769499 41 1 0 15.360941 13.055507 1.864556 42 1 0 14.912906 14.655930 1.814443 43 1 0 15.253445 13.818626 0.406396 44 1 0 19.448544 16.583022 1.990571 45 1 0 19.767367 15.170394 2.754782 46 1 0 19.976573 15.217854 1.119242 47 15 0 21.251560 18.674461 1.887129 48 8 0 22.458058 17.798845 1.940364 49 8 0 19.877437 18.180706 2.332729 50 8 0 21.477883 20.106125 2.647226 51 6 0 22.747110 20.742834 2.508636 52 1 0 22.852292 21.188715 1.510896 53 1 0 22.790757 21.536350 3.260852 54 1 0 23.562588 20.031127 2.671565 55 8 0 18.528113 14.115805 -1.962787 56 6 0 18.196227 14.515244 -3.294583 57 1 0 18.913938 14.106737 -4.012186 58 1 0 17.196335 14.124801 -3.507891 59 1 0 18.177702 15.609858 -3.386491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1002144 0.0935394 0.0696951 Leave Link 202 at Mon Dec 8 20:29:48 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.1346903385 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:29:48 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= 19306 NPrTT= 120500 LenC2= 16215 LenP2D= 54241. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.66D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:29:48 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:29:49 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.004782 0.003844 -0.014938 Rot= 1.000000 -0.000057 0.000162 0.000083 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30937152956 Leave Link 401 at Mon Dec 8 20:29:50 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51805058432 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51805058432 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-04 BMatP= 4.68D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.253 Goal= None Shift= 0.000 GapD= 1.253 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.10D-05 MaxDP=4.98D-03 OVMax= 5.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.10D-05 CP: 1.00D+00 E= -2465.51888831157 Delta-E= -0.000837727252 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51888831157 IErMin= 2 ErrMin= 8.99D-05 ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 4.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-01 0.107D+01 Coeff: -0.714D-01 0.107D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=4.45D-04 DE=-8.38D-04 OVMax= 9.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.65D-06 CP: 1.00D+00 1.08D+00 E= -2465.51889198788 Delta-E= -0.000003676308 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51889198788 IErMin= 2 ErrMin= 8.99D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-06 BMatP= 6.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.457D-01 0.610D+00 0.436D+00 Coeff-En: 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.457D-01 0.610D+00 0.436D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=4.22D-04 DE=-3.68D-06 OVMax= 5.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 1.08D+00 4.67D-01 E= -2465.51889720388 Delta-E= -0.000005216004 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51889720388 IErMin= 4 ErrMin= 4.24D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 6.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.151D+00 0.239D+00 0.622D+00 Coeff: -0.116D-01 0.151D+00 0.239D+00 0.622D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.21D-04 DE=-5.22D-06 OVMax= 1.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 1.09D+00 5.48D-01 7.38D-01 E= -2465.51889760345 Delta-E= -0.000000399565 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51889760345 IErMin= 5 ErrMin= 8.99D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 5.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.509D-01 0.114D+00 0.366D+00 0.472D+00 Coeff: -0.401D-02 0.509D-01 0.114D+00 0.366D+00 0.472D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=3.52D-05 DE=-4.00D-07 OVMax= 5.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.09D+00 5.56D-01 7.88D-01 6.01D-01 E= -2465.51889765068 Delta-E= -0.000000047232 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51889765068 IErMin= 6 ErrMin= 2.49D-06 ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03-0.465D-03 0.210D-01 0.949D-01 0.267D+00 0.618D+00 Coeff: -0.143D-03-0.465D-03 0.210D-01 0.949D-01 0.267D+00 0.618D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=9.12D-06 DE=-4.72D-08 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.97D-01 6.60D-01 CP: 6.39D-01 E= -2465.51889765539 Delta-E= -0.000000004706 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51889765539 IErMin= 7 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.425D-02 0.411D-02 0.295D-01 0.123D+00 0.359D+00 Coeff-Com: 0.489D+00 Coeff: 0.201D-03-0.425D-02 0.411D-02 0.295D-01 0.123D+00 0.359D+00 Coeff: 0.489D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=3.11D-06 DE=-4.71D-09 OVMax= 9.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.98D-01 6.64D-01 CP: 7.00D-01 5.65D-01 E= -2465.51889765575 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51889765575 IErMin= 8 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-11 BMatP= 6.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.274D-02 0.424D-03 0.883D-02 0.502D-01 0.162D+00 Coeff-Com: 0.312D+00 0.469D+00 Coeff: 0.145D-03-0.274D-02 0.424D-03 0.883D-02 0.502D-01 0.162D+00 Coeff: 0.312D+00 0.469D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.21D-06 DE=-3.66D-10 OVMax= 3.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.98D-01 6.70D-01 CP: 7.02D-01 6.30D-01 5.73D-01 E= -2465.51889765588 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51889765588 IErMin= 9 ErrMin= 9.34D-08 ErrMax= 9.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 9.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-04-0.104D-02-0.207D-03 0.158D-02 0.138D-01 0.485D-01 Coeff-Com: 0.119D+00 0.268D+00 0.550D+00 Coeff: 0.583D-04-0.104D-02-0.207D-03 0.158D-02 0.138D-01 0.485D-01 Coeff: 0.119D+00 0.268D+00 0.550D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=4.23D-07 DE=-1.26D-10 OVMax= 8.10D-07 SCF Done: E(RB3LYP) = -2465.51889766 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0386 KE= 2.373848115330D+03 PE=-1.563412808385D+04 EE= 5.862626380526D+03 Leave Link 502 at Mon Dec 8 20:30:19 2025, MaxMem= 4026531840 cpu: 682.1 elap: 28.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:30:19 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= 19306 NPrTT= 120500 LenC2= 16215 LenP2D= 54241. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:30:19 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:30:19 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:30:30 2025, MaxMem= 4026531840 cpu: 251.5 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.18454737D+00 1.59098587D-01 7.47417196D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001460651 -0.000908852 -0.000404684 2 8 0.000050506 0.000096950 0.000046218 3 8 0.000939736 0.000224866 0.001200878 4 8 -0.001476864 0.001230309 0.000302771 5 6 0.000883679 -0.000509070 -0.000669951 6 1 -0.000260760 -0.000060899 0.000019664 7 1 -0.000078054 -0.000089508 0.000287474 8 6 0.000538779 0.001039640 0.000096724 9 1 -0.000146229 0.000014229 -0.000052594 10 8 -0.000302617 0.001220213 0.000845239 11 6 0.001766689 0.000318573 -0.001678113 12 1 -0.000239354 -0.000058388 0.000185365 13 7 -0.000544630 -0.001225093 0.000879489 14 6 0.000488965 0.000253034 -0.000796111 15 1 0.000357731 -0.000079546 -0.000227782 16 7 -0.001086978 -0.000313976 0.000364616 17 6 0.000417931 -0.000044828 0.000202501 18 6 -0.000072457 0.000179402 0.000170648 19 8 -0.000076097 0.000441515 0.000018120 20 7 -0.000037066 -0.000109912 -0.000066793 21 1 -0.000039411 0.000002607 0.000026914 22 6 0.000154938 -0.000535438 -0.000179624 23 7 0.000333341 0.000569917 0.000631140 24 1 -0.000189400 0.000025943 -0.000277063 25 1 -0.000269864 -0.000091607 -0.000152174 26 7 -0.000035971 -0.000024448 0.000057762 27 6 0.000419499 -0.000319034 -0.000060535 28 6 0.000924793 -0.000857485 0.001260790 29 1 -0.000209878 -0.000333155 0.000122902 30 6 -0.001570578 0.000681485 -0.000179008 31 1 0.000126143 -0.000100714 -0.000051680 32 1 0.000071847 -0.000091947 -0.000068302 33 8 0.000578043 0.000060412 -0.001924065 34 78 -0.000165338 -0.000083520 -0.000409637 35 7 -0.000329925 0.001614147 -0.000407290 36 7 0.000312461 -0.000358240 0.000123055 37 7 0.000157097 -0.000198578 -0.000060132 38 1 -0.000039807 0.000086649 0.000150465 39 1 -0.000106042 0.000055906 0.000146458 40 1 0.000049639 -0.000160159 -0.000086499 41 1 -0.000025861 0.000032388 -0.000036642 42 1 -0.000016423 0.000054477 -0.000020337 43 1 0.000073489 0.000000290 -0.000056418 44 1 0.000347633 -0.000505152 0.000159261 45 1 0.000119419 0.000060268 -0.000083772 46 1 0.000140415 -0.000627581 -0.000150701 47 15 -0.001142864 -0.000132537 0.002248954 48 8 0.000260543 0.000313829 -0.000497653 49 8 0.000344872 -0.000430416 -0.000745599 50 8 -0.000233130 -0.000502481 -0.000383800 51 6 -0.000198737 -0.000179483 0.000104174 52 1 0.000097387 0.000002658 -0.000050837 53 1 -0.000010713 -0.000020497 -0.000015959 54 1 0.000056300 0.000015326 -0.000006942 55 8 0.000378648 0.000735591 0.000455660 56 6 0.000052075 -0.000244725 -0.000261144 57 1 -0.000025523 -0.000031295 -0.000030375 58 1 -0.000019517 -0.000035294 -0.000153904 59 1 -0.000031855 -0.000066769 0.000138879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248954 RMS 0.000542758 Leave Link 716 at Mon Dec 8 20:30:30 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006161528 RMS 0.000854498 Search for a local minimum. Step number 112 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85450D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 DE= 5.03D-06 DEPred=-1.81D-06 R=-2.78D+00 Trust test=-2.78D+00 RLast= 7.54D-02 DXMaxT set to 7.13D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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= 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00121 0.00147 0.00238 0.00277 Eigenvalues --- 0.00344 0.00492 0.00698 0.00828 0.00977 Eigenvalues --- 0.01171 0.01418 0.01559 0.01606 0.01736 Eigenvalues --- 0.01753 0.01906 0.01969 0.02105 0.02202 Eigenvalues --- 0.02234 0.02410 0.02561 0.02808 0.02987 Eigenvalues --- 0.03079 0.03274 0.03411 0.03539 0.03674 Eigenvalues --- 0.03846 0.04029 0.04138 0.04415 0.04486 Eigenvalues --- 0.05063 0.05092 0.05241 0.05661 0.05994 Eigenvalues --- 0.06020 0.06140 0.06289 0.06578 0.06935 Eigenvalues --- 0.07023 0.07601 0.08199 0.09136 0.09181 Eigenvalues --- 0.09902 0.09912 0.10276 0.10494 0.11095 Eigenvalues --- 0.11328 0.11695 0.11934 0.12067 0.12532 Eigenvalues --- 0.13067 0.13762 0.14021 0.14620 0.15031 Eigenvalues --- 0.15278 0.15582 0.15666 0.15719 0.15778 Eigenvalues --- 0.15883 0.15923 0.15960 0.15991 0.16027 Eigenvalues --- 0.16118 0.16171 0.16239 0.16390 0.16493 Eigenvalues --- 0.16527 0.16970 0.17048 0.17451 0.17800 Eigenvalues --- 0.18216 0.19061 0.19289 0.20139 0.21059 Eigenvalues --- 0.21808 0.21965 0.22115 0.22771 0.23528 Eigenvalues --- 0.24146 0.24403 0.24505 0.24830 0.24961 Eigenvalues --- 0.24971 0.25269 0.26505 0.26665 0.26976 Eigenvalues --- 0.28203 0.28893 0.29472 0.30123 0.31739 Eigenvalues --- 0.32300 0.32630 0.33430 0.33694 0.34054 Eigenvalues --- 0.34150 0.34191 0.34294 0.34328 0.34375 Eigenvalues --- 0.34412 0.34480 0.34538 0.34621 0.34716 Eigenvalues --- 0.35152 0.35224 0.35542 0.35714 0.36138 Eigenvalues --- 0.36698 0.36971 0.38134 0.39786 0.41701 Eigenvalues --- 0.42065 0.42668 0.42760 0.43144 0.43304 Eigenvalues --- 0.43437 0.43489 0.43640 0.43824 0.43967 Eigenvalues --- 0.44303 0.44357 0.45245 0.46899 0.47055 Eigenvalues --- 0.48080 0.49817 0.50972 0.51264 0.52990 Eigenvalues --- 0.54855 0.56501 0.57980 0.61605 0.62865 Eigenvalues --- 0.65535 0.66679 0.67030 0.70986 0.80852 Eigenvalues --- 0.90350 1.08046 1.92352 2.12945 4.96436 Eigenvalues --- 16.74032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.21362625D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 5.03D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3090003906D-02 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 2.23D-08 Info= 0 Equed=N FErr= 1.44D-09 BErr= 4.71D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.30D-08 Info= 0 Equed=N FErr= 1.58D-09 BErr= 6.22D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.08D-08 Info= 0 Equed=N FErr= 1.16D-09 BErr= 9.63D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.63D-08 Info= 0 Equed=N FErr= 4.03D-10 BErr= 3.15D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.22D-07 Info= 0 Equed=N FErr= 1.86D-11 BErr= 5.72D-17 RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51868781 -2465.51870024 -2465.51872734 -2465.51874947 -2465.51876290 Energies = -2465.51878136 -2465.51881306 -2465.51885010 -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518688D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51870024 -2465.51872734 -2465.51874947 -2465.51876290 -2465.51878136 Energies = -2465.51881306 -2465.51885010 -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518700D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51872734 -2465.51874947 -2465.51876290 -2465.51878136 -2465.51881306 Energies = -2465.51885010 -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518727D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51874947 -2465.51876290 -2465.51878136 -2465.51881306 -2465.51885010 Energies = -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518749D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51876290 -2465.51878136 -2465.51881306 -2465.51885010 -2465.51890268 Energies = -2465.51889766 Point number 1 has energy -0.2465518763D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51878136 -2465.51881306 -2465.51885010 -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518781D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51881306 -2465.51885010 -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518813D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2465.51885010 -2465.51890268 -2465.51889766 Point number 1 has energy -0.2465518850D+04 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.27882 0.72118 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01171780 RMS(Int)= 0.00007112 Iteration 2 RMS(Cart)= 0.00010180 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000197 ITry= 1 IFail=0 DXMaxC= 9.37D-02 DCOld= 1.00D+10 DXMaxT= 7.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81072 -0.00002 -0.00002 -0.00002 -0.00004 2.81068 R2 2.87014 0.00099 0.00032 -0.00015 0.00017 2.87031 R3 3.17951 -0.00001 -0.00023 0.00043 0.00020 3.17971 R4 3.14051 -0.00042 0.00000 -0.00056 -0.00055 3.13995 R5 2.70401 0.00076 0.00011 0.00038 0.00048 2.70449 R6 2.06753 -0.00000 -0.00001 0.00005 0.00005 2.06757 R7 2.07279 -0.00000 -0.00002 -0.00017 -0.00020 2.07260 R8 2.87743 -0.00085 0.00039 -0.00023 0.00016 2.87759 R9 2.07732 -0.00004 0.00002 -0.00022 -0.00020 2.07712 R10 2.78281 -0.00049 -0.00002 0.00099 0.00096 2.78378 R11 2.89776 -0.00136 0.00070 -0.00082 -0.00011 2.89765 R12 2.66825 -0.00166 -0.00053 -0.00028 -0.00081 2.66744 R13 2.06287 0.00001 -0.00002 0.00009 0.00007 2.06294 R14 2.85107 0.00051 0.00065 -0.00021 0.00045 2.85152 R15 2.89008 -0.00021 -0.00006 -0.00022 -0.00028 2.88979 R16 2.56700 -0.00083 -0.00018 0.00003 -0.00015 2.56685 R17 2.60894 -0.00048 -0.00015 0.00022 0.00006 2.60900 R18 2.04398 0.00041 0.00009 0.00013 0.00023 2.04421 R19 2.49724 -0.00006 -0.00000 0.00063 0.00063 2.49787 R20 2.61685 0.00059 0.00005 -0.00018 -0.00014 2.61671 R21 3.89461 -0.00009 0.00018 -0.00070 -0.00052 3.89409 R22 2.68808 0.00034 0.00009 -0.00007 0.00002 2.68810 R23 2.63912 0.00048 0.00017 -0.00066 -0.00049 2.63863 R24 2.33592 -0.00031 -0.00006 0.00013 0.00008 2.33600 R25 2.67621 -0.00008 0.00004 -0.00026 -0.00022 2.67599 R26 1.91679 0.00005 0.00000 0.00001 0.00002 1.91681 R27 2.60945 -0.00011 -0.00006 0.00006 -0.00000 2.60944 R28 2.57503 0.00050 0.00020 0.00103 0.00122 2.57625 R29 2.48675 -0.00010 -0.00008 -0.00018 -0.00025 2.48650 R30 1.90960 0.00017 0.00006 0.00027 0.00033 1.90993 R31 1.90713 0.00020 0.00007 0.00035 0.00043 1.90756 R32 2.55252 -0.00002 0.00008 0.00009 0.00017 2.55269 R33 2.05370 0.00040 0.00028 0.00028 0.00056 2.05426 R34 2.89645 0.00074 0.00021 0.00020 0.00041 2.89686 R35 2.63791 -0.00106 -0.00017 0.00089 0.00072 2.63863 R36 2.06398 -0.00013 0.00005 -0.00020 -0.00015 2.06382 R37 2.07149 -0.00001 -0.00000 0.00000 -0.00000 2.07149 R38 3.21857 0.00083 0.00037 -0.00141 -0.00104 3.21753 R39 3.91864 0.00039 0.00026 -0.00071 -0.00045 3.91819 R40 3.99867 -0.00022 -0.00005 -0.00005 -0.00011 3.99856 R41 3.94423 0.00024 -0.00007 0.00093 0.00086 3.94509 R42 2.00695 -0.00046 -0.00023 -0.00029 -0.00052 2.00643 R43 1.93109 -0.00005 0.00003 -0.00000 0.00003 1.93112 R44 1.94923 0.00039 0.00015 0.00046 0.00061 1.94984 R45 1.92709 -0.00004 -0.00002 0.00011 0.00009 1.92717 R46 1.95582 0.00004 -0.00006 0.00022 0.00016 1.95597 R47 1.92954 0.00003 0.00001 0.00000 0.00001 1.92956 R48 1.92704 -0.00007 -0.00002 0.00007 0.00005 1.92709 R49 2.00555 -0.00018 0.00003 -0.00000 0.00003 2.00558 R50 1.92935 -0.00004 0.00003 -0.00016 -0.00013 1.92922 R51 2.81891 0.00001 0.00031 -0.00025 0.00006 2.81897 R52 2.88489 -0.00039 -0.00032 -0.00003 -0.00035 2.88454 R53 3.09282 -0.00080 -0.00065 0.00145 0.00080 3.09362 R54 2.69612 -0.00013 0.00012 -0.00035 -0.00023 2.69588 R55 2.07471 0.00006 -0.00008 0.00035 0.00027 2.07498 R56 2.06785 -0.00003 -0.00001 -0.00003 -0.00004 2.06780 R57 2.06843 0.00003 -0.00001 -0.00002 -0.00003 2.06840 R58 2.70130 0.00019 0.00009 -0.00008 0.00001 2.70132 R59 2.06745 0.00001 -0.00003 0.00002 -0.00000 2.06745 R60 2.06813 0.00006 0.00003 -0.00003 -0.00001 2.06813 R61 2.07609 -0.00008 -0.00005 0.00005 0.00000 2.07609 A1 2.18540 -0.00019 -0.00032 -0.00026 -0.00057 2.18483 A2 1.91834 0.00011 0.00018 0.00021 0.00039 1.91873 A3 1.94574 0.00024 0.00008 0.00033 0.00041 1.94615 A4 1.80720 -0.00153 0.00034 -0.00059 -0.00026 1.80694 A5 1.80994 0.00113 0.00015 -0.00010 0.00005 1.81000 A6 1.74319 0.00027 -0.00048 0.00054 0.00006 1.74325 A7 2.13214 0.00490 0.00076 -0.00068 0.00008 2.13222 A8 1.92750 0.00263 -0.00059 0.00075 0.00015 1.92765 A9 1.90817 0.00097 -0.00031 0.00034 0.00003 1.90820 A10 1.94727 -0.00616 0.00012 -0.00113 -0.00101 1.94626 A11 1.88317 -0.00038 0.00087 -0.00018 0.00069 1.88386 A12 1.93171 0.00204 0.00007 -0.00089 -0.00082 1.93089 A13 1.86372 0.00102 -0.00013 0.00117 0.00104 1.86476 A14 1.86697 0.00207 -0.00029 0.00082 0.00053 1.86750 A15 1.95301 0.00060 0.00022 -0.00062 -0.00039 1.95262 A16 2.04674 -0.00425 0.00067 0.00025 0.00092 2.04766 A17 1.88130 -0.00052 0.00011 -0.00097 -0.00086 1.88044 A18 1.92407 0.00140 -0.00109 0.00129 0.00019 1.92426 A19 1.78638 0.00082 0.00036 -0.00095 -0.00059 1.78580 A20 1.92352 -0.00072 -0.00003 0.00013 0.00010 1.92362 A21 1.92038 0.00052 0.00021 -0.00001 0.00019 1.92057 A22 1.88687 -0.00221 0.00031 -0.00072 -0.00040 1.88647 A23 1.85614 0.00110 -0.00013 0.00036 0.00023 1.85637 A24 1.86449 0.00127 -0.00009 -0.00008 -0.00017 1.86432 A25 2.03218 -0.00037 0.00020 0.00019 0.00039 2.03257 A26 1.89977 -0.00055 -0.00048 0.00018 -0.00030 1.89946 A27 2.10779 -0.00214 -0.00009 -0.00016 -0.00025 2.10754 A28 2.27029 0.00157 0.00072 -0.00207 -0.00135 2.26894 A29 1.86419 0.00051 0.00011 0.00006 0.00017 1.86435 A30 2.14912 -0.00014 0.00006 -0.00057 -0.00051 2.14861 A31 1.96043 0.00004 -0.00007 -0.00018 -0.00025 1.96018 A32 2.17323 0.00010 0.00001 0.00067 0.00068 2.17391 A33 1.84851 -0.00006 0.00012 -0.00024 -0.00012 1.84839 A34 2.02647 -0.00197 0.00008 -0.00039 -0.00031 2.02616 A35 2.40066 0.00201 0.00004 -0.00011 -0.00007 2.40059 A36 2.28170 0.00078 0.00041 -0.00107 -0.00067 2.28103 A37 1.89934 -0.00035 -0.00019 0.00046 0.00027 1.89960 A38 2.09387 -0.00042 -0.00022 0.00060 0.00038 2.09426 A39 2.25621 0.00028 0.00012 -0.00057 -0.00045 2.25576 A40 1.92274 0.00016 0.00006 -0.00013 -0.00007 1.92267 A41 2.10361 -0.00044 -0.00018 0.00069 0.00051 2.10413 A42 1.99529 -0.00004 -0.00005 0.00046 0.00042 1.99571 A43 2.18792 0.00009 0.00011 -0.00030 -0.00020 2.18772 A44 2.09991 -0.00004 -0.00005 -0.00016 -0.00021 2.09970 A45 2.04299 -0.00001 -0.00003 -0.00038 -0.00042 2.04257 A46 2.15525 0.00001 -0.00007 0.00027 0.00020 2.15545 A47 2.08470 0.00000 0.00010 0.00009 0.00020 2.08490 A48 2.01068 -0.00000 -0.00049 -0.00095 -0.00146 2.00922 A49 2.10821 -0.00014 -0.00058 -0.00147 -0.00207 2.10614 A50 2.03384 -0.00006 -0.00056 -0.00159 -0.00218 2.03166 A51 1.98034 0.00004 0.00002 0.00004 0.00006 1.98041 A52 1.85117 -0.00013 0.00005 -0.00009 -0.00004 1.85113 A53 2.21577 0.00001 -0.00015 0.00054 0.00039 2.21616 A54 2.21578 0.00014 0.00011 -0.00047 -0.00036 2.21542 A55 1.87688 -0.00070 0.00088 -0.00055 0.00032 1.87720 A56 1.76861 -0.00019 -0.00055 0.00039 -0.00016 1.76845 A57 2.02591 0.00075 -0.00002 0.00103 0.00100 2.02692 A58 1.86926 -0.00010 0.00018 0.00094 0.00112 1.87038 A59 1.88272 -0.00031 0.00012 0.00027 0.00039 1.88311 A60 2.02958 0.00042 -0.00051 -0.00200 -0.00251 2.02707 A61 1.73009 -0.00065 0.00003 -0.00012 -0.00008 1.73001 A62 1.98604 0.00043 -0.00015 0.00076 0.00061 1.98665 A63 1.92138 0.00000 0.00001 -0.00024 -0.00023 1.92114 A64 1.97579 -0.00039 0.00048 -0.00053 -0.00006 1.97573 A65 1.93933 0.00068 -0.00018 -0.00027 -0.00045 1.93889 A66 1.90618 -0.00007 -0.00018 0.00034 0.00016 1.90634 A67 2.00951 -0.00437 -0.00137 -0.00052 -0.00189 2.00762 A68 1.61359 -0.00073 0.00063 -0.00040 0.00023 1.61382 A69 1.51431 0.00071 0.00013 -0.00082 -0.00069 1.51362 A70 1.47007 0.00032 -0.00028 -0.00021 -0.00049 1.46958 A71 1.70660 -0.00042 -0.00065 0.00221 0.00155 1.70815 A72 2.07540 0.00066 0.00187 -0.00097 0.00090 2.07630 A73 1.92764 0.00006 -0.00047 -0.00022 -0.00069 1.92695 A74 1.87680 -0.00047 -0.00054 -0.00043 -0.00097 1.87583 A75 1.80751 -0.00039 -0.00051 0.00045 -0.00006 1.80746 A76 1.90074 0.00008 -0.00062 0.00027 -0.00034 1.90040 A77 1.86573 0.00002 0.00014 0.00117 0.00131 1.86704 A78 2.00435 0.00009 0.00024 -0.00090 -0.00066 2.00369 A79 1.83690 -0.00003 0.00023 -0.00051 -0.00028 1.83662 A80 1.95056 -0.00011 -0.00051 0.00158 0.00108 1.95164 A81 1.88556 -0.00004 0.00004 -0.00044 -0.00041 1.88515 A82 1.88197 0.00005 0.00000 -0.00002 -0.00002 1.88195 A83 1.90130 0.00004 0.00001 0.00026 0.00028 1.90157 A84 2.02391 -0.00007 0.00019 -0.00121 -0.00101 2.02290 A85 1.72194 -0.00008 0.00006 -0.00003 0.00003 1.72197 A86 2.02461 0.00020 -0.00017 0.00120 0.00103 2.02564 A87 1.89633 0.00008 0.00025 -0.00105 -0.00080 1.89553 A88 1.87449 -0.00012 -0.00004 -0.00000 -0.00004 1.87445 A89 1.91296 -0.00001 -0.00029 0.00108 0.00079 1.91375 A90 1.89933 -0.00086 -0.00022 -0.00061 -0.00083 1.89850 A91 1.85392 -0.00068 -0.00016 -0.00123 -0.00139 1.85253 A92 1.72718 0.00063 -0.00072 0.00138 0.00066 1.72784 A93 2.12674 0.00013 -0.00021 0.00149 0.00129 2.12803 A94 1.96606 0.00020 0.00031 -0.00046 -0.00015 1.96591 A95 1.84609 0.00065 0.00085 -0.00061 0.00024 1.84633 A96 2.05814 -0.00018 -0.00012 0.00050 0.00038 2.05852 A97 1.93344 0.00011 -0.00022 0.00155 0.00134 1.93478 A98 1.86746 -0.00004 0.00006 -0.00078 -0.00072 1.86674 A99 1.93708 0.00005 -0.00003 0.00019 0.00016 1.93724 A100 1.90327 -0.00001 0.00009 -0.00045 -0.00036 1.90291 A101 1.90495 -0.00009 0.00019 -0.00130 -0.00111 1.90384 A102 1.91715 -0.00002 -0.00010 0.00081 0.00071 1.91786 A103 2.05036 -0.00003 -0.00036 0.00058 0.00022 2.05058 A104 1.93312 0.00004 0.00003 -0.00022 -0.00019 1.93294 A105 1.86923 0.00020 0.00005 0.00008 0.00012 1.86935 A106 1.93935 -0.00021 -0.00018 0.00007 -0.00012 1.93924 A107 1.91591 -0.00011 -0.00002 0.00007 0.00004 1.91595 A108 1.90521 0.00008 0.00001 0.00002 0.00003 1.90524 A109 1.90049 -0.00000 0.00012 -0.00001 0.00011 1.90060 A110 3.22091 0.00029 -0.00053 0.00139 0.00086 3.22177 A111 3.17667 -0.00010 -0.00094 0.00200 0.00106 3.17773 A112 2.87500 0.00007 -0.00002 -0.00034 -0.00036 2.87464 A113 3.06540 0.00041 0.00056 -0.00256 -0.00200 3.06340 D1 0.19171 -0.00008 -0.00640 0.00750 0.00110 0.19281 D2 2.56360 -0.00143 -0.00642 0.00687 0.00045 2.56405 D3 -1.85532 -0.00053 -0.00632 0.00678 0.00046 -1.85486 D4 -0.60803 0.00042 0.00211 -0.00426 -0.00215 -0.61019 D5 -3.00272 -0.00047 0.00235 -0.00410 -0.00176 -3.00448 D6 1.41842 0.00078 0.00210 -0.00361 -0.00152 1.41690 D7 0.49920 0.00099 -0.00116 0.00205 0.00089 0.50009 D8 -1.57028 -0.00073 -0.00169 0.00162 -0.00007 -1.57035 D9 2.65540 0.00114 -0.00141 0.00064 -0.00077 2.65463 D10 3.07347 -0.00139 0.00509 -0.00454 0.00055 3.07402 D11 -1.15307 -0.00041 0.00516 -0.00555 -0.00039 -1.15346 D12 0.90317 -0.00193 0.00631 -0.00712 -0.00082 0.90235 D13 -1.05589 -0.00092 0.00446 -0.00503 -0.00057 -1.05646 D14 1.00075 0.00006 0.00453 -0.00603 -0.00150 0.99925 D15 3.05699 -0.00145 0.00568 -0.00761 -0.00193 3.05506 D16 0.98944 0.00030 0.00547 -0.00504 0.00043 0.98987 D17 3.04608 0.00128 0.00554 -0.00605 -0.00051 3.04558 D18 -1.18086 -0.00023 0.00669 -0.00762 -0.00094 -1.18180 D19 2.49571 -0.00400 -0.00048 0.00233 0.00185 2.49756 D20 -1.73941 -0.00146 -0.00064 0.00239 0.00174 -1.73767 D21 0.28946 0.00029 -0.00166 0.00300 0.00134 0.29080 D22 -0.85153 0.00074 0.00014 0.00061 0.00075 -0.85078 D23 -2.80981 0.00116 -0.00013 -0.00040 -0.00054 -2.81034 D24 1.25791 0.00030 0.00094 0.00122 0.00216 1.26007 D25 -2.99282 -0.00001 0.00095 -0.00179 -0.00085 -2.99366 D26 1.33209 0.00041 0.00068 -0.00281 -0.00213 1.32996 D27 -0.88338 -0.00045 0.00175 -0.00119 0.00057 -0.88281 D28 1.29260 -0.00041 0.00109 -0.00074 0.00035 1.29296 D29 -0.66567 0.00002 0.00082 -0.00175 -0.00093 -0.66660 D30 -2.88114 -0.00084 0.00190 -0.00013 0.00176 -2.87938 D31 2.42516 0.00045 0.00231 -0.00259 -0.00028 2.42489 D32 -1.82782 0.00101 0.00249 -0.00310 -0.00061 -1.82843 D33 0.20992 -0.00016 0.00202 -0.00306 -0.00104 0.20888 D34 0.49782 -0.00063 -0.00324 0.00052 -0.00272 0.49509 D35 -2.98955 -0.00084 -0.00018 -0.00835 -0.00853 -2.99807 D36 2.56402 -0.00048 -0.00288 0.00008 -0.00280 2.56122 D37 -0.92334 -0.00070 0.00017 -0.00878 -0.00860 -0.93195 D38 -1.51148 -0.00046 -0.00300 0.00038 -0.00262 -1.51410 D39 1.28434 -0.00068 0.00005 -0.00848 -0.00843 1.27592 D40 -0.61542 0.00043 -0.00162 0.00197 0.00035 -0.61507 D41 -2.71786 0.00110 -0.00214 0.00234 0.00020 -2.71766 D42 1.41907 0.00088 -0.00180 0.00153 -0.00028 1.41879 D43 -2.76196 -0.00086 -0.00192 0.00158 -0.00034 -2.76231 D44 1.41878 -0.00020 -0.00244 0.00194 -0.00049 1.41828 D45 -0.72748 -0.00042 -0.00210 0.00113 -0.00097 -0.72845 D46 1.41369 -0.00185 -0.00156 0.00141 -0.00015 1.41354 D47 -0.68875 -0.00118 -0.00208 0.00177 -0.00030 -0.68906 D48 -2.83501 -0.00140 -0.00174 0.00097 -0.00078 -2.83579 D49 -0.25779 0.00003 0.00213 -0.00358 -0.00145 -0.25924 D50 2.85420 -0.00018 0.00234 -0.00635 -0.00401 2.85019 D51 -3.12505 -0.00013 -0.00041 0.00384 0.00343 -3.12162 D52 -0.01306 -0.00034 -0.00021 0.00107 0.00087 -0.01219 D53 -2.84856 0.00101 -0.00230 0.00699 0.00468 -2.84387 D54 0.32414 0.00055 -0.00260 0.00754 0.00494 0.32908 D55 -0.01608 0.00036 0.00038 -0.00090 -0.00053 -0.01661 D56 -3.12657 -0.00010 0.00008 -0.00035 -0.00027 -3.12684 D57 0.03661 0.00016 -0.00006 -0.00077 -0.00083 0.03578 D58 -2.99660 0.00011 -0.00181 0.00452 0.00271 -2.99389 D59 -3.13507 -0.00006 0.00016 -0.00361 -0.00345 -3.13852 D60 0.11491 -0.00010 -0.00160 0.00168 0.00008 0.11499 D61 2.95440 0.00016 0.00026 0.00006 0.00033 2.95473 D62 -0.04589 0.00009 0.00030 0.00015 0.00045 -0.04543 D63 -0.33161 -0.00024 0.00261 -0.00701 -0.00440 -0.33601 D64 2.95130 -0.00031 0.00265 -0.00693 -0.00428 2.94701 D65 0.94308 -0.00048 -0.00041 0.00220 0.00179 0.94487 D66 -2.28087 -0.00007 0.00037 -0.00078 -0.00041 -2.28128 D67 -2.04377 -0.00021 -0.00293 0.00977 0.00684 -2.03693 D68 1.01546 0.00021 -0.00214 0.00679 0.00465 1.02011 D69 -2.01323 -0.00044 -0.00050 0.00448 0.00398 -2.00925 D70 -0.06518 -0.00040 -0.00011 0.00280 0.00269 -0.06249 D71 1.92385 -0.00047 -0.00038 0.00429 0.00392 1.92777 D72 1.21292 -0.00000 -0.00381 0.01417 0.01037 1.22329 D73 -3.12222 0.00004 -0.00341 0.01249 0.00908 -3.11314 D74 -1.13319 -0.00003 -0.00368 0.01398 0.01031 -1.12288 D75 -0.03470 0.00000 0.00018 -0.00022 -0.00003 -0.03473 D76 -3.13790 -0.00000 0.00010 0.00014 0.00024 -3.13766 D77 2.95240 0.00010 0.00015 -0.00034 -0.00019 2.95221 D78 -0.15080 0.00009 0.00007 0.00002 0.00009 -0.15071 D79 0.03838 -0.00029 -0.00042 0.00048 0.00006 0.03844 D80 -3.13432 0.00017 -0.00013 -0.00005 -0.00018 -3.13450 D81 -2.97970 -0.00046 -0.00045 0.00071 0.00026 -2.97944 D82 0.13079 -0.00000 -0.00016 0.00018 0.00003 0.13081 D83 -3.06458 -0.00001 0.00054 0.00021 0.00074 -3.06384 D84 0.08930 -0.00006 0.00007 -0.00024 -0.00016 0.08914 D85 0.11151 -0.00003 0.00046 0.00056 0.00102 0.11253 D86 -3.01779 -0.00008 -0.00001 0.00012 0.00011 -3.01768 D87 -3.10039 0.00006 0.00006 0.00094 0.00100 -3.09939 D88 0.01712 -0.00000 -0.00011 0.00014 0.00002 0.01714 D89 0.05417 0.00001 -0.00042 0.00047 0.00004 0.05422 D90 -3.11150 -0.00006 -0.00060 -0.00034 -0.00093 -3.11244 D91 -3.00874 0.00020 0.00050 0.00085 0.00135 -3.00739 D92 -0.41211 -0.00022 -0.00279 -0.00730 -0.01008 -0.42220 D93 0.15592 0.00026 0.00067 0.00162 0.00228 0.15820 D94 2.75254 -0.00016 -0.00262 -0.00654 -0.00915 2.74339 D95 -0.05764 0.00009 0.00002 0.00010 0.00012 -0.05753 D96 3.05932 0.00002 -0.00016 -0.00073 -0.00089 3.05843 D97 3.08848 0.00043 0.00046 -0.00089 -0.00043 3.08805 D98 -0.01571 -0.00012 0.00010 -0.00024 -0.00014 -0.01584 D99 0.77169 -0.00076 0.00026 0.00024 0.00050 0.77219 D100 2.88165 -0.00082 0.00032 0.00083 0.00114 2.88279 D101 -1.24906 -0.00068 0.00030 0.00067 0.00097 -1.24809 D102 -1.19236 0.00012 -0.00054 0.00036 -0.00017 -1.19253 D103 0.91760 0.00006 -0.00048 0.00095 0.00047 0.91806 D104 3.07007 0.00020 -0.00050 0.00079 0.00030 3.07037 D105 2.98476 0.00031 -0.00050 0.00061 0.00011 2.98487 D106 -1.18847 0.00025 -0.00044 0.00119 0.00075 -1.18772 D107 0.96400 0.00039 -0.00046 0.00104 0.00058 0.96458 D108 -2.30644 0.00141 0.01961 -0.01960 0.00002 -2.30642 D109 -0.20013 0.00076 0.02083 -0.01943 0.00140 -0.19873 D110 1.89873 0.00069 0.02082 -0.01933 0.00149 1.90022 D111 2.01977 0.00064 -0.01797 0.02510 0.00713 2.02690 D112 -0.29860 0.00159 -0.01743 0.02454 0.00711 -0.29149 D113 -2.20832 0.00085 -0.01804 0.02502 0.00698 -2.20134 D114 0.43419 -0.00000 -0.00225 -0.00454 -0.00679 0.42739 D115 2.51915 0.00002 -0.00195 -0.00483 -0.00679 2.51236 D116 -1.73418 -0.00020 -0.00235 -0.00380 -0.00615 -1.74033 D117 -2.97891 0.00007 -0.00221 -0.00511 -0.00732 -2.98623 D118 -0.89395 0.00009 -0.00191 -0.00540 -0.00731 -0.90126 D119 1.13591 -0.00013 -0.00231 -0.00437 -0.00667 1.12924 D120 -2.47710 -0.00010 -0.00317 -0.00075 -0.00391 -2.48101 D121 -0.43019 -0.00001 -0.00265 -0.00292 -0.00557 -0.43576 D122 1.62702 -0.00003 -0.00252 -0.00249 -0.00501 1.62201 D123 -0.42432 0.00004 -0.00266 -0.00213 -0.00478 -0.42910 D124 1.62259 0.00014 -0.00214 -0.00431 -0.00644 1.61615 D125 -2.60338 0.00012 -0.00201 -0.00387 -0.00588 -2.60926 D126 1.61925 -0.00022 -0.00342 -0.00051 -0.00394 1.61531 D127 -2.61703 -0.00012 -0.00290 -0.00269 -0.00559 -2.62263 D128 -0.55982 -0.00014 -0.00278 -0.00225 -0.00503 -0.56485 D129 -2.95296 0.00013 -0.00071 0.00238 0.00166 -2.95130 D130 -0.88176 0.00011 -0.00038 0.00098 0.00060 -0.88117 D131 1.17940 0.00009 -0.00049 0.00181 0.00132 1.18072 D132 0.45523 0.00006 -0.00069 0.00271 0.00202 0.45725 D133 2.52642 0.00004 -0.00036 0.00131 0.00096 2.52738 D134 -1.69560 0.00001 -0.00047 0.00215 0.00168 -1.69391 D135 -3.06608 0.00036 -0.00029 0.00251 0.00222 -3.06386 D136 -1.04638 0.00039 0.00012 0.00076 0.00088 -1.04550 D137 0.99332 0.00041 -0.00026 0.00252 0.00226 0.99559 D138 0.15171 -0.00004 -0.00085 0.00507 0.00421 0.15592 D139 2.17140 -0.00002 -0.00044 0.00332 0.00288 2.17428 D140 -2.07208 0.00001 -0.00082 0.00508 0.00426 -2.06782 D141 -1.32459 -0.00004 0.00139 -0.01547 -0.01407 -1.33866 D142 0.67934 -0.00061 0.00087 -0.01559 -0.01472 0.66462 D143 3.04257 0.00029 0.00159 -0.01447 -0.01288 3.02969 D144 1.30165 -0.00004 0.00124 -0.01501 -0.01377 1.28787 D145 -2.90892 -0.00001 0.00127 -0.01516 -0.01389 -2.92282 D146 -0.81746 -0.00004 0.00117 -0.01455 -0.01338 -0.83085 D147 0.83282 -0.00007 -0.00030 -0.00210 -0.00240 0.83042 D148 2.92160 -0.00006 -0.00028 -0.00209 -0.00238 2.91923 D149 -1.28795 -0.00006 -0.00021 -0.00202 -0.00223 -1.29018 Item Value Threshold Converged? Maximum Force 0.006162 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.093744 0.001800 NO RMS Displacement 0.011755 0.001200 NO Predicted change in Energy=-3.616645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:30:30 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.107330 14.286742 -1.483782 2 8 0 21.050262 14.032087 -2.605495 3 8 0 20.149493 13.596768 -0.131293 4 8 0 20.111182 15.922951 -1.091294 5 6 0 20.744528 16.903600 -1.919187 6 1 0 20.742150 16.580453 -2.964488 7 1 0 21.788478 17.024230 -1.605302 8 6 0 20.080865 18.266780 -1.777483 9 1 0 20.664198 18.972926 -2.385139 10 8 0 18.701605 18.262228 -2.294857 11 6 0 17.876452 19.078019 -1.491064 12 1 0 17.197163 19.657283 -2.119352 13 7 0 17.019194 18.178245 -0.635219 14 6 0 17.455029 16.944269 -0.271386 15 1 0 18.294734 16.451478 -0.742802 16 7 0 16.763433 16.445443 0.738596 17 6 0 15.787054 17.383157 1.029772 18 6 0 14.645111 17.301559 1.874021 19 8 0 14.228415 16.344029 2.535527 20 7 0 13.931906 18.524675 1.849872 21 1 0 13.142885 18.561276 2.486250 22 6 0 14.226840 19.605610 1.042801 23 7 0 13.457063 20.720491 1.194633 24 1 0 13.615822 21.447850 0.511083 25 1 0 12.522532 20.653759 1.570342 26 7 0 15.214238 19.614582 0.173152 27 6 0 15.959336 18.488020 0.193555 28 6 0 19.895839 18.815300 -0.357584 29 1 0 19.451096 18.026168 0.243406 30 6 0 18.813050 19.876631 -0.583597 31 1 0 18.345208 20.217953 0.342344 32 1 0 19.214845 20.740991 -1.124953 33 8 0 21.054654 19.247024 0.290819 34 78 0 17.491734 14.702813 1.562699 35 7 0 19.366030 15.530719 1.879935 36 7 0 15.524843 13.942068 1.389941 37 7 0 18.473763 12.887530 1.876792 38 1 0 17.909870 12.047755 1.747418 39 1 0 19.178074 12.947758 1.085153 40 1 0 18.964853 12.791372 2.766636 41 1 0 15.363283 13.059695 1.875060 42 1 0 14.916697 14.660243 1.820897 43 1 0 15.250513 13.817240 0.414360 44 1 0 19.453227 16.584629 1.974782 45 1 0 19.768819 15.177695 2.750236 46 1 0 19.979108 15.212530 1.113437 47 15 0 21.244913 18.674684 1.883056 48 8 0 22.458939 17.809752 1.940526 49 8 0 19.872229 18.169175 2.319173 50 8 0 21.455201 20.107378 2.646716 51 6 0 22.725133 20.746862 2.530432 52 1 0 22.853929 21.181252 1.530237 53 1 0 22.747426 21.549672 3.273633 54 1 0 23.538979 20.040239 2.721173 55 8 0 18.526607 14.112761 -1.965378 56 6 0 18.194560 14.513404 -3.296781 57 1 0 18.913417 14.107083 -4.014475 58 1 0 17.195469 14.121512 -3.511160 59 1 0 18.174287 15.608116 -3.387135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1000975 0.0938048 0.0698016 Leave Link 202 at Mon Dec 8 20:30:30 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4933.7432235139 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:30:30 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54248. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.67D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 568 568 568 568 568 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:30:31 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:30:31 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000203 0.000136 0.015909 Rot= 1.000000 0.000064 -0.000211 0.000011 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30860958325 Leave Link 401 at Mon Dec 8 20:30:32 2025, MaxMem= 4026531840 cpu: 39.2 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51842072796 DIIS: error= 5.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51842072796 IErMin= 1 ErrMin= 5.61D-04 ErrMax= 5.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.254 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=3.15D-03 OVMax= 4.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.17D-05 CP: 1.00D+00 E= -2465.51893389258 Delta-E= -0.000513164613 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51893389258 IErMin= 2 ErrMin= 8.76D-05 ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 2.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.105D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=8.50D-04 DE=-5.13D-04 OVMax= 8.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.07D+00 E= -2465.51893033342 Delta-E= 0.000003559160 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51893389258 IErMin= 2 ErrMin= 8.76D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 6.23D-06 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.478D-01 0.671D+00 0.376D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: -0.229D-01 0.639D+00 0.384D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=6.81D-04 DE= 3.56D-06 OVMax= 6.72D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-06 CP: 1.00D+00 1.08D+00 3.96D-01 E= -2465.51894162109 Delta-E= -0.000011287670 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51894162109 IErMin= 4 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.161D+00 0.190D+00 0.662D+00 Coeff: -0.140D-01 0.161D+00 0.190D+00 0.662D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.08D-04 DE=-1.13D-05 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.09D+00 4.68D-01 7.33D-01 E= -2465.51894197736 Delta-E= -0.000000356274 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51894197736 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.427D-01 0.835D-01 0.395D+00 0.484D+00 Coeff: -0.453D-02 0.427D-01 0.835D-01 0.395D+00 0.484D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=3.56D-05 DE=-3.56D-07 OVMax= 5.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 1.09D+00 4.73D-01 8.06D-01 6.20D-01 E= -2465.51894202966 Delta-E= -0.000000052297 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51894202966 IErMin= 6 ErrMin= 4.14D-06 ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-03-0.196D-03 0.207D-01 0.136D+00 0.289D+00 0.555D+00 Coeff: -0.573D-03-0.196D-03 0.207D-01 0.136D+00 0.289D+00 0.555D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.59D-05 DE=-5.23D-08 OVMax= 2.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.09D+00 4.77D-01 8.17D-01 6.66D-01 CP: 5.75D-01 E= -2465.51894203569 Delta-E= -0.000000006035 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51894203569 IErMin= 7 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-10 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.525D-02 0.254D-02 0.348D-01 0.114D+00 0.326D+00 Coeff-Com: 0.527D+00 Coeff: 0.177D-03-0.525D-02 0.254D-02 0.348D-01 0.114D+00 0.326D+00 Coeff: 0.527D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=4.91D-06 DE=-6.04D-09 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.09D+00 4.77D-01 8.19D-01 6.76D-01 CP: 6.72D-01 6.17D-01 E= -2465.51894203643 Delta-E= -0.000000000738 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51894203643 IErMin= 8 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 9.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.338D-02-0.540D-03 0.808D-02 0.427D-01 0.148D+00 Coeff-Com: 0.330D+00 0.475D+00 Coeff: 0.173D-03-0.338D-02-0.540D-03 0.808D-02 0.427D-01 0.148D+00 Coeff: 0.330D+00 0.475D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=1.70D-06 DE=-7.38D-10 OVMax= 3.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.09D+00 4.77D-01 8.19D-01 6.81D-01 CP: 6.74D-01 7.05D-01 6.85D-01 E= -2465.51894203648 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51894203648 IErMin= 9 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-04-0.108D-02-0.640D-03-0.542D-03 0.675D-02 0.333D-01 Coeff-Com: 0.107D+00 0.262D+00 0.592D+00 Coeff: 0.671D-04-0.108D-02-0.640D-03-0.542D-03 0.675D-02 0.333D-01 Coeff: 0.107D+00 0.262D+00 0.592D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=8.98D-07 DE=-4.46D-11 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -2465.51894204 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0386 KE= 2.373854981692D+03 PE=-1.563735091197D+04 EE= 5.864233764726D+03 Leave Link 502 at Mon Dec 8 20:31:01 2025, MaxMem= 4026531840 cpu: 684.0 elap: 28.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:31:01 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54248. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:31:01 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:31:01 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:31:12 2025, MaxMem= 4026531840 cpu: 251.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.15539742D+00 1.77127601D-01 7.58181241D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001365769 -0.000837835 -0.000371035 2 8 0.000034777 0.000143635 0.000018973 3 8 0.001201757 0.000264958 0.000889933 4 8 -0.001354264 0.001190661 0.000137389 5 6 0.000506976 -0.000564289 -0.000577418 6 1 -0.000185286 -0.000101390 0.000048533 7 1 -0.000039508 -0.000043802 0.000269801 8 6 0.000450982 0.001141635 0.000031356 9 1 -0.000050547 0.000015583 -0.000063634 10 8 0.000005615 0.001132716 0.000711256 11 6 0.001526378 0.000292356 -0.001581804 12 1 -0.000197611 -0.000039793 0.000174051 13 7 -0.000482167 -0.000956548 0.000931700 14 6 0.000409670 0.000142105 -0.000617980 15 1 0.000198162 -0.000091011 -0.000126289 16 7 -0.000842292 -0.000094755 0.000125748 17 6 0.000425993 -0.000251646 0.000214136 18 6 -0.000124215 0.000040991 0.000187355 19 8 -0.000085591 0.000573833 -0.000008450 20 7 -0.000058507 -0.000094367 -0.000067390 21 1 -0.000025030 0.000000350 0.000033849 22 6 0.000019427 -0.000294784 -0.000116580 23 7 0.000349100 0.000417050 0.000550519 24 1 -0.000171019 -0.000052056 -0.000227625 25 1 -0.000166705 -0.000089670 -0.000158220 26 7 -0.000028578 0.000002460 0.000003082 27 6 0.000378752 -0.000345992 -0.000055092 28 6 0.000828373 -0.000517782 0.001124482 29 1 -0.000124557 -0.000084238 -0.000141783 30 6 -0.001514981 0.000470751 -0.000279904 31 1 0.000073712 -0.000082962 -0.000042272 32 1 0.000079880 -0.000077539 -0.000032280 33 8 0.000392762 -0.000308972 -0.001986703 34 78 -0.000026330 -0.000122069 -0.000201112 35 7 -0.000261107 0.000463698 -0.000992348 36 7 0.000187604 -0.000495906 0.000158188 37 7 -0.000277059 -0.000304051 0.000101858 38 1 -0.000056045 0.000093820 0.000208454 39 1 -0.000039432 0.000112411 0.000119047 40 1 0.000079290 -0.000107394 -0.000049487 41 1 -0.000030628 0.000046983 -0.000073032 42 1 0.000049192 0.000000845 -0.000068457 43 1 0.000068679 0.000021150 -0.000043253 44 1 0.000172223 -0.000180540 0.000531975 45 1 0.000116845 0.000053390 -0.000117304 46 1 -0.000016030 -0.000631006 0.000163087 47 15 -0.000259794 0.000257958 0.001919132 48 8 0.000022660 0.000350819 -0.000257623 49 8 0.000308986 0.000170879 -0.000107714 50 8 -0.000402336 -0.000767621 -0.000405989 51 6 -0.000081279 -0.000151834 -0.000027437 52 1 -0.000009876 -0.000015240 0.000010231 53 1 0.000027794 -0.000037757 0.000008407 54 1 0.000037340 0.000015824 0.000019090 55 8 0.000330670 0.000721980 0.000452307 56 6 0.000070453 -0.000248360 -0.000283632 57 1 -0.000036747 -0.000039998 -0.000047305 58 1 -0.000007938 -0.000033823 -0.000144967 59 1 -0.000032825 -0.000073814 0.000130182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986703 RMS 0.000479914 Leave Link 716 at Mon Dec 8 20:31:12 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003926171 RMS 0.000599067 Search for a local minimum. Step number 113 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59907D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 DE= -4.44D-05 DEPred=-3.62D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 1.1997D+00 1.6460D-01 Trust test= 1.23D+00 RLast= 5.49D-02 DXMaxT set to 7.13D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 ITU= 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 1 Eigenvalues --- 0.00038 0.00120 0.00141 0.00244 0.00275 Eigenvalues --- 0.00330 0.00566 0.00692 0.00829 0.01022 Eigenvalues --- 0.01185 0.01422 0.01563 0.01628 0.01722 Eigenvalues --- 0.01763 0.01908 0.01978 0.02106 0.02232 Eigenvalues --- 0.02293 0.02425 0.02563 0.02799 0.02975 Eigenvalues --- 0.03102 0.03292 0.03403 0.03567 0.03658 Eigenvalues --- 0.03847 0.04061 0.04127 0.04466 0.04506 Eigenvalues --- 0.05043 0.05186 0.05240 0.05669 0.05987 Eigenvalues --- 0.06018 0.06133 0.06342 0.06568 0.06947 Eigenvalues --- 0.07035 0.07638 0.08078 0.09163 0.09236 Eigenvalues --- 0.09898 0.09915 0.10276 0.10494 0.11084 Eigenvalues --- 0.11605 0.11746 0.12028 0.12065 0.12522 Eigenvalues --- 0.13110 0.13619 0.14283 0.14705 0.15019 Eigenvalues --- 0.15266 0.15590 0.15661 0.15723 0.15787 Eigenvalues --- 0.15881 0.15928 0.15987 0.16002 0.16040 Eigenvalues --- 0.16098 0.16139 0.16260 0.16396 0.16486 Eigenvalues --- 0.16523 0.16967 0.17185 0.17647 0.17917 Eigenvalues --- 0.18206 0.19046 0.19296 0.20150 0.21015 Eigenvalues --- 0.21738 0.21968 0.22446 0.22759 0.23537 Eigenvalues --- 0.24140 0.24394 0.24684 0.24906 0.24922 Eigenvalues --- 0.25024 0.25259 0.26512 0.26551 0.26993 Eigenvalues --- 0.28163 0.28762 0.29152 0.30120 0.31863 Eigenvalues --- 0.32459 0.32757 0.33346 0.33863 0.34019 Eigenvalues --- 0.34133 0.34188 0.34293 0.34328 0.34390 Eigenvalues --- 0.34412 0.34485 0.34560 0.34618 0.34748 Eigenvalues --- 0.35059 0.35226 0.35448 0.35764 0.36603 Eigenvalues --- 0.36784 0.36998 0.37634 0.40117 0.41815 Eigenvalues --- 0.42277 0.42682 0.43114 0.43214 0.43423 Eigenvalues --- 0.43461 0.43615 0.43680 0.43848 0.43989 Eigenvalues --- 0.44302 0.44361 0.45093 0.46708 0.47057 Eigenvalues --- 0.48521 0.49918 0.50731 0.51219 0.52920 Eigenvalues --- 0.54561 0.56989 0.57856 0.61483 0.63036 Eigenvalues --- 0.65345 0.66777 0.67421 0.70582 0.80670 Eigenvalues --- 0.89002 1.06207 1.64941 2.07320 5.81496 Eigenvalues --- 16.21606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.02480401D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -4.44D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1667999591D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.74D-08 Info= 0 Equed=N FErr= 2.22D-08 BErr= 6.10D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.17D-08 Info= 0 Equed=N FErr= 1.66D-08 BErr= 8.52D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.68D-08 Info= 0 Equed=N FErr= 4.11D-09 BErr= 4.27D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.19D-07 Info= 0 Equed=N FErr= 3.90D-10 BErr= 7.88D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.11D-06 Info= 0 Equed=N FErr= 1.84D-10 BErr= 2.72D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.33D-06 Info= 0 Equed=N FErr= 5.72D-11 BErr= 9.38D-17 Old DIIS coefficients: 1.32428 1.44642 -2.49562 2.16130 -1.43638 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13652 1.24134 -2.00000 1.85487 -1.23273 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02716017 RMS(Int)= 0.00037717 Iteration 2 RMS(Cart)= 0.00091552 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000748 ITry= 1 IFail=0 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 7.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81068 -0.00002 -0.00001 -0.00003 -0.00004 2.81065 R2 2.87031 0.00070 -0.00031 0.00005 -0.00026 2.87005 R3 3.17971 -0.00005 -0.00015 0.00117 0.00102 3.18073 R4 3.13995 -0.00037 0.00002 -0.00064 -0.00062 3.13934 R5 2.70449 0.00021 -0.00006 0.00049 0.00043 2.70492 R6 2.06757 -0.00002 0.00007 -0.00012 -0.00005 2.06753 R7 2.07260 0.00003 -0.00007 0.00004 -0.00003 2.07257 R8 2.87759 -0.00078 -0.00054 0.00002 -0.00052 2.87707 R9 2.07712 0.00002 -0.00008 -0.00019 -0.00027 2.07685 R10 2.78378 -0.00019 0.00037 0.00070 0.00107 2.78485 R11 2.89765 -0.00092 -0.00086 -0.00148 -0.00233 2.89532 R12 2.66744 -0.00126 0.00088 -0.00110 -0.00022 2.66722 R13 2.06294 0.00000 0.00005 0.00010 0.00015 2.06309 R14 2.85152 0.00164 -0.00136 0.00175 0.00039 2.85190 R15 2.88979 -0.00000 0.00019 -0.00043 -0.00025 2.88954 R16 2.56685 0.00063 0.00032 -0.00024 0.00009 2.56693 R17 2.60900 -0.00056 0.00028 -0.00010 0.00018 2.60918 R18 2.04421 0.00025 -0.00009 0.00028 0.00019 2.04440 R19 2.49787 0.00111 -0.00003 0.00085 0.00082 2.49869 R20 2.61671 0.00026 0.00002 -0.00024 -0.00023 2.61648 R21 3.89409 0.00078 -0.00030 -0.00034 -0.00064 3.89344 R22 2.68810 0.00049 -0.00014 0.00009 -0.00006 2.68804 R23 2.63863 0.00007 -0.00033 -0.00032 -0.00066 2.63797 R24 2.33600 -0.00042 0.00015 -0.00002 0.00014 2.33614 R25 2.67599 -0.00014 -0.00012 -0.00019 -0.00031 2.67568 R26 1.91681 0.00004 -0.00001 0.00003 0.00002 1.91683 R27 2.60944 -0.00025 0.00011 -0.00003 0.00008 2.60952 R28 2.57625 0.00024 -0.00000 0.00075 0.00075 2.57700 R29 2.48650 -0.00017 0.00003 -0.00011 -0.00008 2.48642 R30 1.90993 0.00009 -0.00001 0.00016 0.00015 1.91008 R31 1.90756 0.00010 -0.00001 0.00021 0.00020 1.90776 R32 2.55269 0.00007 -0.00008 0.00009 0.00001 2.55270 R33 2.05426 0.00003 -0.00027 -0.00013 -0.00040 2.05386 R34 2.89686 0.00010 -0.00035 0.00048 0.00014 2.89700 R35 2.63863 -0.00050 0.00063 0.00003 0.00066 2.63929 R36 2.06382 -0.00009 -0.00004 -0.00035 -0.00039 2.06343 R37 2.07149 -0.00002 -0.00002 0.00002 0.00000 2.07149 R38 3.21753 0.00111 -0.00127 0.00066 -0.00062 3.21691 R39 3.91819 -0.00017 -0.00015 -0.00096 -0.00112 3.91707 R40 3.99856 -0.00010 0.00001 0.00020 0.00021 3.99878 R41 3.94509 0.00009 0.00016 0.00135 0.00151 3.94660 R42 2.00643 -0.00012 0.00008 0.00017 0.00025 2.00668 R43 1.93112 -0.00007 -0.00002 -0.00001 -0.00004 1.93108 R44 1.94984 0.00006 0.00010 0.00059 0.00069 1.95053 R45 1.92717 -0.00007 0.00006 0.00004 0.00011 1.92728 R46 1.95597 -0.00006 0.00015 0.00003 0.00018 1.95615 R47 1.92956 0.00002 -0.00001 -0.00001 -0.00002 1.92954 R48 1.92709 -0.00007 0.00006 -0.00001 0.00004 1.92713 R49 2.00558 -0.00011 0.00022 -0.00041 -0.00019 2.00539 R50 1.92922 0.00000 -0.00006 -0.00013 -0.00020 1.92902 R51 2.81897 -0.00019 -0.00030 -0.00044 -0.00074 2.81823 R52 2.88454 -0.00037 0.00037 0.00010 0.00047 2.88501 R53 3.09362 -0.00108 0.00132 -0.00007 0.00125 3.09487 R54 2.69588 -0.00011 -0.00023 -0.00029 -0.00052 2.69537 R55 2.07498 -0.00002 0.00019 0.00021 0.00040 2.07538 R56 2.06780 -0.00002 -0.00002 -0.00005 -0.00007 2.06774 R57 2.06840 0.00002 -0.00000 -0.00000 -0.00001 2.06840 R58 2.70132 0.00022 -0.00020 0.00018 -0.00002 2.70130 R59 2.06745 0.00002 0.00005 -0.00001 0.00004 2.06749 R60 2.06813 0.00005 -0.00004 -0.00001 -0.00005 2.06808 R61 2.07609 -0.00008 0.00008 0.00005 0.00013 2.07622 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2.09426 -0.00050 0.00038 0.00042 0.00080 2.09505 A39 2.25576 0.00031 -0.00026 -0.00036 -0.00062 2.25514 A40 1.92267 0.00029 -0.00010 0.00001 -0.00009 1.92258 A41 2.10413 -0.00059 0.00035 0.00034 0.00069 2.10482 A42 1.99571 -0.00001 0.00021 0.00012 0.00033 1.99604 A43 2.18772 0.00002 -0.00019 -0.00029 -0.00048 2.18724 A44 2.09970 -0.00000 -0.00003 0.00017 0.00014 2.09984 A45 2.04257 0.00005 -0.00008 -0.00020 -0.00029 2.04228 A46 2.15545 -0.00009 0.00014 0.00029 0.00042 2.15587 A47 2.08490 0.00004 -0.00005 -0.00010 -0.00015 2.08474 A48 2.00922 -0.00005 0.00043 -0.00107 -0.00067 2.00856 A49 2.10614 -0.00013 0.00052 -0.00167 -0.00117 2.10497 A50 2.03166 -0.00003 0.00042 -0.00147 -0.00109 2.03058 A51 1.98041 0.00019 -0.00001 0.00007 0.00006 1.98047 A52 1.85113 0.00045 -0.00011 0.00001 -0.00009 1.85104 A53 2.21616 -0.00055 0.00032 0.00040 0.00071 2.21687 A54 2.21542 0.00010 -0.00023 -0.00041 -0.00064 2.21478 A55 1.87720 -0.00019 -0.00072 -0.00174 -0.00246 1.87474 A56 1.76845 -0.00042 0.00055 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-0.00056 0.00373 0.00130 0.00502 -2.83885 D54 0.32908 -0.00069 0.00442 0.00145 0.00585 0.33493 D55 -0.01661 0.00008 -0.00059 -0.00104 -0.00163 -0.01824 D56 -3.12684 -0.00005 0.00009 -0.00090 -0.00080 -3.12765 D57 0.03578 -0.00062 0.00021 -0.00079 -0.00059 0.03520 D58 -2.99389 -0.00056 0.00150 0.00230 0.00378 -2.99011 D59 -3.13852 -0.00014 0.00010 -0.00146 -0.00136 -3.13988 D60 0.11499 -0.00008 0.00139 0.00163 0.00300 0.11799 D61 2.95473 0.00030 -0.00062 0.00145 0.00082 2.95555 D62 -0.04543 0.00066 -0.00059 0.00009 -0.00050 -0.04594 D63 -0.33601 0.00030 -0.00243 -0.00300 -0.00543 -0.34144 D64 2.94701 0.00066 -0.00240 -0.00435 -0.00676 2.94026 D65 0.94487 -0.00047 0.00093 0.00011 0.00104 0.94591 D66 -2.28128 0.00003 -0.00050 -0.00159 -0.00209 -2.28337 D67 -2.03693 -0.00041 0.00285 0.00481 0.00765 -2.02927 D68 1.02011 0.00009 0.00142 0.00311 0.00452 1.02463 D69 -2.00925 -0.00018 0.00187 0.00201 0.00387 -2.00538 D70 -0.06249 -0.00005 0.00112 0.00118 0.00229 -0.06020 D71 1.92777 -0.00002 0.00201 0.00185 0.00386 1.93163 D72 1.22329 -0.00030 0.00463 0.00841 0.01306 1.23634 D73 -3.11314 -0.00017 0.00388 0.00759 0.01148 -3.10166 D74 -1.12288 -0.00013 0.00478 0.00826 0.01305 -1.10983 D75 -0.03473 0.00033 -0.00030 -0.00089 -0.00119 -0.03592 D76 -3.13766 0.00036 -0.00005 -0.00072 -0.00077 -3.13842 D77 2.95221 -0.00001 -0.00035 0.00059 0.00024 2.95245 D78 -0.15071 0.00002 -0.00010 0.00076 0.00066 -0.15006 D79 0.03844 -0.00044 0.00074 0.00062 0.00136 0.03980 D80 -3.13450 -0.00033 0.00007 0.00050 0.00056 -3.13394 D81 -2.97944 -0.00021 0.00087 -0.00046 0.00041 -2.97903 D82 0.13081 -0.00010 0.00020 -0.00058 -0.00038 0.13043 D83 -3.06384 0.00002 -0.00060 -0.00044 -0.00104 -3.06488 D84 0.08914 0.00006 -0.00000 -0.00083 -0.00083 0.08831 D85 0.11253 0.00003 -0.00036 -0.00027 -0.00063 0.11190 D86 -3.01768 0.00007 0.00024 -0.00066 -0.00042 -3.01810 D87 -3.09939 -0.00001 -0.00025 0.00147 0.00121 -3.09818 D88 0.01714 -0.00003 -0.00004 0.00054 0.00050 0.01764 D89 0.05422 0.00003 0.00037 0.00106 0.00143 0.05565 D90 -3.11244 0.00001 0.00059 0.00013 0.00072 -3.11172 D91 -3.00739 0.00022 -0.00143 0.00453 0.00309 -3.00430 D92 -0.42220 -0.00018 0.00109 -0.00375 -0.00265 -0.42484 D93 0.15820 0.00024 -0.00163 0.00541 0.00377 0.16197 D94 2.74339 -0.00016 0.00088 -0.00287 -0.00197 2.74142 D95 -0.05753 -0.00004 0.00012 -0.00017 -0.00005 -0.05758 D96 3.05843 -0.00006 0.00034 -0.00112 -0.00078 3.05765 D97 3.08805 0.00023 -0.00101 0.00006 -0.00095 3.08709 D98 -0.01584 0.00007 -0.00019 0.00022 0.00003 -0.01582 D99 0.77219 -0.00060 -0.00035 -0.00074 -0.00110 0.77109 D100 2.88279 -0.00034 -0.00012 -0.00013 -0.00025 2.88253 D101 -1.24809 -0.00037 -0.00052 0.00031 -0.00022 -1.24831 D102 -1.19253 -0.00013 0.00022 0.00066 0.00087 -1.19166 D103 0.91806 0.00013 0.00045 0.00127 0.00172 0.91979 D104 3.07037 0.00010 0.00005 0.00171 0.00176 3.07212 D105 2.98487 -0.00035 0.00079 0.00008 0.00087 2.98574 D106 -1.18772 -0.00008 0.00102 0.00069 0.00172 -1.18600 D107 0.96458 -0.00011 0.00062 0.00113 0.00175 0.96633 D108 -2.30642 -0.00002 -0.02275 -0.02455 -0.04730 -2.35372 D109 -0.19873 -0.00012 -0.02374 -0.02674 -0.05048 -0.24921 D110 1.90022 -0.00005 -0.02405 -0.02642 -0.05046 1.84975 D111 2.02690 0.00036 0.02162 0.02772 0.04933 2.07624 D112 -0.29149 0.00029 0.02097 0.02602 0.04699 -0.24451 D113 -2.20134 0.00039 0.02161 0.02754 0.04915 -2.15219 D114 0.42739 -0.00007 -0.00208 0.00060 -0.00147 0.42593 D115 2.51236 -0.00018 -0.00233 -0.00051 -0.00283 2.50953 D116 -1.74033 -0.00032 -0.00110 -0.00199 -0.00309 -1.74341 D117 -2.98623 0.00031 -0.00202 0.00083 -0.00119 -2.98742 D118 -0.90126 0.00020 -0.00227 -0.00028 -0.00256 -0.90382 D119 1.12924 0.00006 -0.00104 -0.00176 -0.00281 1.12643 D120 -2.48101 -0.00001 0.00004 0.00560 0.00563 -2.47538 D121 -0.43576 0.00010 -0.00091 0.00422 0.00330 -0.43246 D122 1.62201 0.00016 -0.00080 0.00445 0.00364 1.62566 D123 -0.42910 0.00004 -0.00068 0.00387 0.00320 -0.42590 D124 1.61615 0.00015 -0.00163 0.00249 0.00087 1.61701 D125 -2.60926 0.00021 -0.00151 0.00272 0.00121 -2.60806 D126 1.61531 -0.00032 0.00096 0.00260 0.00357 1.61888 D127 -2.62263 -0.00022 0.00001 0.00122 0.00124 -2.62139 D128 -0.56485 -0.00016 0.00013 0.00144 0.00158 -0.56328 D129 -2.95130 0.00024 0.00157 0.00416 0.00573 -2.94557 D130 -0.88117 0.00022 0.00097 0.00326 0.00423 -0.87694 D131 1.18072 0.00010 0.00137 0.00355 0.00493 1.18566 D132 0.45725 -0.00010 0.00141 0.00373 0.00514 0.46239 D133 2.52738 -0.00011 0.00081 0.00283 0.00364 2.53102 D134 -1.69391 -0.00024 0.00121 0.00313 0.00434 -1.68957 D135 -3.06386 0.00027 0.00126 0.00235 0.00360 -3.06026 D136 -1.04550 0.00030 0.00044 0.00123 0.00167 -1.04383 D137 0.99559 0.00020 0.00138 0.00222 0.00360 0.99918 D138 0.15592 -0.00004 0.00240 0.00392 0.00632 0.16224 D139 2.17428 -0.00002 0.00158 0.00281 0.00438 2.17866 D140 -2.06782 -0.00011 0.00251 0.00380 0.00631 -2.06150 D141 -1.33866 0.00008 -0.00531 -0.00531 -0.01062 -1.34928 D142 0.66462 -0.00025 -0.00459 -0.00625 -0.01085 0.65377 D143 3.02969 -0.00001 -0.00528 -0.00604 -0.01131 3.01838 D144 1.28787 0.00001 -0.00831 -0.00683 -0.01513 1.27274 D145 -2.92282 0.00003 -0.00843 -0.00691 -0.01534 -2.93816 D146 -0.83085 -0.00000 -0.00811 -0.00666 -0.01476 -0.84561 D147 0.83042 -0.00005 -0.00015 -0.00341 -0.00355 0.82687 D148 2.91923 -0.00005 -0.00020 -0.00334 -0.00354 2.91569 D149 -1.29018 -0.00006 -0.00021 -0.00334 -0.00355 -1.29373 Item Value Threshold Converged? Maximum Force 0.003926 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.191632 0.001800 NO RMS Displacement 0.027182 0.001200 NO Predicted change in Energy=-4.218365D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:31:12 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.106589 14.275231 -1.495210 2 8 0 21.046447 14.015274 -2.618260 3 8 0 20.148694 13.588034 -0.141463 4 8 0 20.117051 15.912575 -1.105270 5 6 0 20.742446 16.889234 -1.944239 6 1 0 20.721093 16.567314 -2.989676 7 1 0 21.792269 17.003499 -1.648121 8 6 0 20.087963 18.255193 -1.790108 9 1 0 20.669594 18.962492 -2.397797 10 8 0 18.704672 18.260468 -2.298244 11 6 0 17.889130 19.076440 -1.485086 12 1 0 17.211837 19.665821 -2.106213 13 7 0 17.026913 18.175813 -0.634778 14 6 0 17.456247 16.938550 -0.274220 15 1 0 18.292564 16.442662 -0.748637 16 7 0 16.763961 16.441453 0.736708 17 6 0 15.794632 17.385060 1.031797 18 6 0 14.655055 17.307859 1.879600 19 8 0 14.235273 16.350390 2.539372 20 7 0 13.949126 18.535097 1.861047 21 1 0 13.161779 18.574645 2.499338 22 6 0 14.248898 19.616453 1.056255 23 7 0 13.486993 20.736337 1.214382 24 1 0 13.646805 21.463370 0.530616 25 1 0 12.552507 20.673252 1.591122 26 7 0 15.233748 19.622015 0.183756 27 6 0 15.971932 18.490816 0.198396 28 6 0 19.912728 18.791570 -0.365667 29 1 0 19.466887 17.997962 0.228191 30 6 0 18.834129 19.860834 -0.574159 31 1 0 18.374630 20.193901 0.358696 32 1 0 19.237327 20.728594 -1.108995 33 8 0 21.077313 19.209516 0.282172 34 78 0 17.490455 14.696983 1.557656 35 7 0 19.365162 15.522999 1.873522 36 7 0 15.520500 13.942443 1.391317 37 7 0 18.472998 12.880660 1.869435 38 1 0 17.908259 12.041992 1.736444 39 1 0 19.177424 12.942383 1.078148 40 1 0 18.962828 12.780799 2.759445 41 1 0 15.357567 13.063029 1.881442 42 1 0 14.915961 14.664575 1.820960 43 1 0 15.242292 13.813771 0.417346 44 1 0 19.451772 16.577133 1.967902 45 1 0 19.766980 15.170379 2.744412 46 1 0 19.978311 15.202822 1.107417 47 15 0 21.236509 18.681488 1.892676 48 8 0 22.463671 17.841060 2.001583 49 8 0 19.861404 18.165093 2.308820 50 8 0 21.402466 20.135421 2.628011 51 6 0 22.667211 20.789061 2.540924 52 1 0 22.834123 21.188452 1.531587 53 1 0 22.646018 21.619107 3.253556 54 1 0 23.481914 20.102521 2.791836 55 8 0 18.524630 14.105039 -1.972961 56 6 0 18.188006 14.510368 -3.301782 57 1 0 18.905974 14.108583 -4.022945 58 1 0 17.189277 14.117164 -3.515319 59 1 0 18.164955 15.605468 -3.387482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0997632 0.0940669 0.0697829 Leave Link 202 at Mon Dec 8 20:31:12 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.9792558486 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:31:12 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54243. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.67D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:31:13 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:31:13 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.009523 0.008829 -0.019038 Rot= 1.000000 -0.000134 0.000122 0.000175 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30878753499 Leave Link 401 at Mon Dec 8 20:31:14 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51574398600 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51574398600 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 1.79D-03 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= 1.252 Goal= None Shift= 0.000 GapD= 1.252 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.34D-04 MaxDP=8.62D-03 OVMax= 1.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2465.51895335434 Delta-E= -0.003209368346 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51895335434 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.711D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.710D-01 0.107D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=1.14D-03 DE=-3.21D-03 OVMax= 2.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 1.08D+00 E= -2465.51896401936 Delta-E= -0.000010665017 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51896401936 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 3.61D-01 WtEn= 6.39D-01 Coeff-Com: -0.482D-01 0.638D+00 0.410D+00 Coeff-En: 0.000D+00 0.345D+00 0.655D+00 Coeff: -0.174D-01 0.451D+00 0.567D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.43D-03 DE=-1.07D-05 OVMax= 1.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.07D-06 CP: 1.00D+00 1.09D+00 2.39D-01 E= -2465.51897673453 Delta-E= -0.000012715172 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51897673453 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.126D-01 0.152D+00 0.402D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.372D+00 0.628D+00 Coeff: -0.125D-01 0.152D+00 0.402D+00 0.459D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=6.37D-04 DE=-1.27D-05 OVMax= 9.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 5.33D-01 5.22D-01 E= -2465.51898974431 Delta-E= -0.000013009779 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51898974431 IErMin= 5 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.442D-01 0.209D+00 0.273D+00 0.478D+00 Coeff: -0.400D-02 0.442D-01 0.209D+00 0.273D+00 0.478D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=7.47D-05 DE=-1.30D-05 OVMax= 8.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 1.00D+00 1.09D+00 5.39D-01 5.72D-01 6.16D-01 E= -2465.51898996207 Delta-E= -0.000000217756 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51898996207 IErMin= 6 ErrMin= 4.69D-06 ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03-0.122D-02 0.496D-01 0.750D-01 0.247D+00 0.630D+00 Coeff: -0.211D-03-0.122D-02 0.496D-01 0.750D-01 0.247D+00 0.630D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.59D-05 DE=-2.18D-07 OVMax= 2.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.09D+00 5.43D-01 5.78D-01 6.50D-01 CP: 6.55D-01 E= -2465.51898997608 Delta-E= -0.000000014018 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51898997608 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.453D-02 0.115D-01 0.209D-01 0.103D+00 0.356D+00 Coeff-Com: 0.513D+00 Coeff: 0.195D-03-0.453D-02 0.115D-01 0.209D-01 0.103D+00 0.356D+00 Coeff: 0.513D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=5.67D-06 DE=-1.40D-08 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.09D+00 5.43D-01 5.78D-01 6.57D-01 CP: 7.16D-01 5.93D-01 E= -2465.51898997793 Delta-E= -0.000000001847 Rises=F Damp=F DIIS: error= 4.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51898997793 IErMin= 8 ErrMin= 4.56D-07 ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.279D-02 0.298D-02 0.664D-02 0.429D-01 0.167D+00 Coeff-Com: 0.323D+00 0.461D+00 Coeff: 0.142D-03-0.279D-02 0.298D-02 0.664D-02 0.429D-01 0.167D+00 Coeff: 0.323D+00 0.461D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=2.45D-06 DE=-1.85D-09 OVMax= 4.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.09D+00 5.43D-01 5.78D-01 6.62D-01 CP: 7.21D-01 6.34D-01 5.69D-01 E= -2465.51898997848 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51898997848 IErMin= 9 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-04-0.945D-03 0.269D-03 0.111D-02 0.106D-01 0.456D-01 Coeff-Com: 0.111D+00 0.250D+00 0.582D+00 Coeff: 0.526D-04-0.945D-03 0.269D-03 0.111D-02 0.106D-01 0.456D-01 Coeff: 0.111D+00 0.250D+00 0.582D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=7.08D-07 DE=-5.45D-10 OVMax= 1.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.09D+00 5.43D-01 5.78D-01 6.62D-01 CP: 7.24D-01 6.42D-01 6.50D-01 7.81D-01 E= -2465.51898997824 Delta-E= 0.000000000237 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.51898997848 IErMin=10 ErrMin= 5.90D-08 ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-05-0.694D-04-0.353D-03-0.498D-03-0.123D-02-0.200D-02 Coeff-Com: 0.965D-02 0.704D-01 0.354D+00 0.570D+00 Coeff: 0.648D-05-0.694D-04-0.353D-03-0.498D-03-0.123D-02-0.200D-02 Coeff: 0.965D-02 0.704D-01 0.354D+00 0.570D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=4.64D-07 DE= 2.37D-10 OVMax= 5.19D-07 SCF Done: E(RB3LYP) = -2465.51898998 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0386 KE= 2.373851603633D+03 PE=-1.563579379628D+04 EE= 5.863443946815D+03 Leave Link 502 at Mon Dec 8 20:31:46 2025, MaxMem= 4026531840 cpu: 760.2 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:31:46 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54243. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:31:47 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:31:47 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:31:57 2025, MaxMem= 4026531840 cpu: 251.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.15651843D+00 1.77718374D-01 7.54841126D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001397592 -0.000568377 -0.000268231 2 8 0.000051985 0.000177349 0.000022792 3 8 0.001237775 0.000272245 0.001160910 4 8 -0.001418235 0.000952991 -0.000168424 5 6 0.000439569 -0.000626266 -0.000321566 6 1 -0.000198004 -0.000129221 0.000035554 7 1 -0.000047174 -0.000022381 0.000237640 8 6 0.000220638 0.001177864 -0.000251296 9 1 0.000034038 0.000052309 -0.000023327 10 8 0.000364170 0.001117968 0.000693111 11 6 0.001096895 0.000055869 -0.001676710 12 1 -0.000166891 -0.000040197 0.000186836 13 7 -0.000411880 -0.000582926 0.001300035 14 6 0.000560169 0.000081242 -0.000688001 15 1 0.000104394 -0.000125212 -0.000085545 16 7 -0.000483681 0.000258524 -0.000513778 17 6 0.000335200 -0.000537522 0.000601171 18 6 -0.000151295 -0.000026149 0.000165053 19 8 -0.000085779 0.000673835 -0.000028322 20 7 -0.000039543 -0.000132519 -0.000086965 21 1 -0.000005507 0.000025182 0.000042201 22 6 -0.000092054 -0.000007133 -0.000060565 23 7 0.000355668 0.000224069 0.000478215 24 1 -0.000133648 -0.000066338 -0.000184206 25 1 -0.000125459 -0.000077902 -0.000168064 26 7 -0.000026894 -0.000022001 -0.000041012 27 6 0.000257498 -0.000510570 -0.000098721 28 6 0.000969935 -0.000191655 0.001684820 29 1 -0.000080006 -0.000058177 -0.000128742 30 6 -0.001354468 0.000232606 -0.000597966 31 1 -0.000014090 -0.000052855 -0.000026253 32 1 0.000096191 -0.000053705 0.000028078 33 8 0.000401677 -0.000464743 -0.002074725 34 78 -0.000158589 -0.000124338 0.000096517 35 7 0.000094818 0.000359382 -0.001205204 36 7 0.000176681 -0.000633241 0.000195597 37 7 -0.000596876 -0.000260119 -0.000133036 38 1 -0.000013713 0.000076929 0.000221106 39 1 0.000005970 0.000030079 0.000115190 40 1 0.000131205 -0.000028358 0.000007632 41 1 -0.000058136 0.000070948 -0.000115586 42 1 0.000100165 -0.000035650 -0.000056214 43 1 0.000104390 0.000033150 -0.000063706 44 1 0.000207073 -0.000142540 0.000428022 45 1 0.000143748 0.000048112 -0.000078911 46 1 -0.000166214 -0.000486010 0.000263186 47 15 -0.000339808 0.000215100 0.002063607 48 8 0.000039450 0.000382357 -0.000281702 49 8 0.000331302 0.000082967 -0.000236081 50 8 -0.000471488 -0.000726884 -0.000423555 51 6 -0.000015667 -0.000130900 -0.000171447 52 1 -0.000129534 -0.000051761 0.000066312 53 1 0.000129116 -0.000025600 0.000054513 54 1 0.000017135 0.000014492 0.000063905 55 8 0.000119421 0.000780046 0.000393541 56 6 0.000144827 -0.000244405 -0.000255358 57 1 -0.000048375 -0.000049123 -0.000069006 58 1 -0.000006390 -0.000046733 -0.000144805 59 1 -0.000034114 -0.000114105 0.000121490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074725 RMS 0.000494131 Leave Link 716 at Mon Dec 8 20:31:57 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005053532 RMS 0.000712660 Search for a local minimum. Step number 114 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71266D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 DE= -4.79D-05 DEPred=-4.22D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.1997D+00 4.1754D-01 Trust test= 1.14D+00 RLast= 1.39D-01 DXMaxT set to 7.13D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 ITU= 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 -1 Eigenvalues --- 0.00066 0.00119 0.00140 0.00238 0.00274 Eigenvalues --- 0.00338 0.00512 0.00702 0.00832 0.01022 Eigenvalues --- 0.01188 0.01422 0.01555 0.01624 0.01695 Eigenvalues --- 0.01768 0.01912 0.01981 0.02107 0.02241 Eigenvalues --- 0.02346 0.02427 0.02558 0.02772 0.02913 Eigenvalues --- 0.03103 0.03293 0.03403 0.03568 0.03638 Eigenvalues --- 0.03858 0.04015 0.04137 0.04473 0.04511 Eigenvalues --- 0.05019 0.05179 0.05237 0.05673 0.05956 Eigenvalues --- 0.06026 0.06109 0.06305 0.06553 0.06978 Eigenvalues --- 0.07058 0.07581 0.07948 0.09180 0.09193 Eigenvalues --- 0.09889 0.09918 0.10278 0.10484 0.11038 Eigenvalues --- 0.11599 0.11743 0.11968 0.12027 0.12507 Eigenvalues --- 0.13079 0.13421 0.14302 0.14756 0.14997 Eigenvalues --- 0.15222 0.15507 0.15697 0.15733 0.15808 Eigenvalues --- 0.15880 0.15931 0.15967 0.16005 0.16017 Eigenvalues --- 0.16078 0.16133 0.16258 0.16454 0.16478 Eigenvalues --- 0.16575 0.16964 0.17345 0.17726 0.17977 Eigenvalues --- 0.18192 0.19102 0.19281 0.20189 0.20849 Eigenvalues --- 0.21680 0.21971 0.22348 0.22729 0.23533 Eigenvalues --- 0.24076 0.24299 0.24712 0.24855 0.24929 Eigenvalues --- 0.25035 0.25234 0.26278 0.26540 0.26907 Eigenvalues --- 0.27995 0.28508 0.29063 0.30094 0.31741 Eigenvalues --- 0.32442 0.32764 0.33169 0.33862 0.33974 Eigenvalues --- 0.34114 0.34184 0.34285 0.34327 0.34360 Eigenvalues --- 0.34415 0.34479 0.34568 0.34616 0.34776 Eigenvalues --- 0.34870 0.35226 0.35332 0.35720 0.36537 Eigenvalues --- 0.36755 0.36947 0.37555 0.40172 0.41827 Eigenvalues --- 0.42454 0.42624 0.43082 0.43234 0.43374 Eigenvalues --- 0.43468 0.43575 0.43772 0.43917 0.44073 Eigenvalues --- 0.44262 0.44308 0.44684 0.46460 0.47098 Eigenvalues --- 0.48529 0.49790 0.50003 0.51274 0.52114 Eigenvalues --- 0.54406 0.56450 0.58172 0.61221 0.63144 Eigenvalues --- 0.65228 0.66784 0.67499 0.70275 0.80302 Eigenvalues --- 0.87873 1.03410 1.54653 2.06081 5.94029 Eigenvalues --- 16.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.46979549D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -4.79D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1227591927D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.94D-08 Info= 0 Equed=N FErr= 7.52D-09 BErr= 3.57D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.92D-08 Info= 0 Equed=N FErr= 2.32D-09 BErr= 4.07D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.30D-07 Info= 0 Equed=N FErr= 2.43D-10 BErr= 7.33D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.47D-07 Info= 0 Equed=N FErr= 1.64D-10 BErr= 5.54D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.63D-06 Info= 0 Equed=N FErr= 3.40D-11 BErr= 8.02D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16808 -0.53013 0.43818 -1.97247 1.45565 RFO-DIIS coefs: -0.55931 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01557004 RMS(Int)= 0.00014432 Iteration 2 RMS(Cart)= 0.00019946 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001893 ITry= 1 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 7.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 -0.00001 -0.00012 -0.00001 -0.00013 2.81051 R2 2.87005 0.00094 0.00059 0.00023 0.00082 2.87087 R3 3.18073 -0.00043 0.00073 0.00032 0.00104 3.18177 R4 3.13934 -0.00021 -0.00106 -0.00010 -0.00116 3.13818 R5 2.70492 0.00025 0.00105 -0.00006 0.00099 2.70591 R6 2.06753 0.00001 -0.00004 -0.00012 -0.00016 2.06737 R7 2.07257 0.00002 -0.00021 0.00007 -0.00015 2.07242 R8 2.87707 -0.00092 0.00042 0.00006 0.00048 2.87755 R9 2.07685 0.00006 -0.00040 -0.00000 -0.00040 2.07645 R10 2.78485 -0.00035 0.00184 -0.00027 0.00157 2.78641 R11 2.89532 -0.00087 -0.00114 -0.00024 -0.00138 2.89394 R12 2.66722 -0.00120 -0.00198 -0.00090 -0.00287 2.66435 R13 2.06309 -0.00002 0.00016 -0.00002 0.00014 2.06323 R14 2.85190 0.00130 0.00224 0.00155 0.00379 2.85570 R15 2.88954 0.00004 -0.00061 -0.00014 -0.00075 2.88879 R16 2.56693 0.00037 -0.00043 -0.00034 -0.00077 2.56616 R17 2.60918 -0.00056 -0.00011 -0.00023 -0.00034 2.60884 R18 2.04440 0.00018 0.00059 0.00014 0.00073 2.04513 R19 2.49869 0.00049 0.00131 0.00026 0.00157 2.50026 R20 2.61648 0.00043 -0.00024 -0.00014 -0.00038 2.61610 R21 3.89344 0.00079 -0.00065 0.00017 -0.00048 3.89296 R22 2.68804 0.00048 0.00015 0.00014 0.00030 2.68834 R23 2.63797 0.00029 -0.00066 0.00009 -0.00057 2.63740 R24 2.33614 -0.00051 0.00008 -0.00016 -0.00008 2.33605 R25 2.67568 -0.00008 -0.00041 0.00006 -0.00035 2.67533 R26 1.91683 0.00003 0.00005 0.00000 0.00005 1.91688 R27 2.60952 -0.00020 -0.00006 -0.00009 -0.00014 2.60938 R28 2.57700 0.00003 0.00212 0.00028 0.00240 2.57940 R29 2.48642 -0.00017 -0.00044 -0.00011 -0.00055 2.48587 R30 1.91008 0.00005 0.00051 0.00004 0.00055 1.91062 R31 1.90776 0.00006 0.00068 0.00006 0.00073 1.90849 R32 2.55270 0.00005 0.00031 0.00011 0.00042 2.55312 R33 2.05386 0.00001 0.00050 -0.00013 0.00037 2.05423 R34 2.89700 -0.00008 0.00089 0.00033 0.00122 2.89822 R35 2.63929 -0.00068 0.00082 -0.00044 0.00038 2.63967 R36 2.06343 -0.00003 -0.00044 -0.00004 -0.00048 2.06295 R37 2.07149 -0.00002 -0.00001 0.00004 0.00003 2.07152 R38 3.21691 0.00111 -0.00053 0.00139 0.00086 3.21777 R39 3.91707 0.00007 -0.00093 -0.00018 -0.00111 3.91596 R40 3.99878 -0.00010 0.00006 0.00014 0.00020 3.99898 R41 3.94660 -0.00004 0.00212 0.00022 0.00234 3.94894 R42 2.00668 -0.00009 -0.00060 0.00022 -0.00038 2.00630 R43 1.93108 -0.00003 0.00005 0.00003 0.00008 1.93116 R44 1.95053 -0.00014 0.00158 -0.00052 0.00106 1.95159 R45 1.92728 -0.00011 0.00012 -0.00005 0.00008 1.92735 R46 1.95615 -0.00011 0.00016 -0.00017 -0.00001 1.95614 R47 1.92954 0.00003 0.00000 0.00000 0.00000 1.92954 R48 1.92713 -0.00008 0.00004 -0.00005 -0.00001 1.92712 R49 2.00539 -0.00008 -0.00012 -0.00017 -0.00030 2.00510 R50 1.92902 0.00007 -0.00024 0.00004 -0.00019 1.92883 R51 2.81823 -0.00020 -0.00008 -0.00020 -0.00028 2.81795 R52 2.88501 -0.00039 -0.00042 -0.00008 -0.00050 2.88451 R53 3.09487 -0.00105 0.00045 -0.00082 -0.00037 3.09450 R54 2.69537 -0.00009 -0.00046 0.00000 -0.00046 2.69491 R55 2.07538 -0.00010 0.00044 -0.00009 0.00035 2.07572 R56 2.06774 0.00001 -0.00013 0.00001 -0.00012 2.06762 R57 2.06840 0.00002 -0.00005 -0.00001 -0.00006 2.06834 R58 2.70130 0.00018 0.00020 0.00013 0.00033 2.70163 R59 2.06749 0.00003 -0.00002 -0.00005 -0.00006 2.06743 R60 2.06808 0.00005 -0.00000 -0.00004 -0.00004 2.06804 R61 2.07622 -0.00012 0.00004 -0.00001 0.00003 2.07625 A1 2.18515 -0.00030 -0.00073 0.00015 -0.00058 2.18458 A2 1.91880 -0.00005 0.00077 -0.00029 0.00048 1.91928 A3 1.94624 0.00020 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-2.99483 D92 -0.42484 -0.00017 -0.01633 -0.00312 -0.01941 -0.44425 D93 0.16197 0.00020 0.00759 0.00398 0.01152 0.17349 D94 2.74142 -0.00016 -0.01455 -0.00285 -0.01735 2.72407 D95 -0.05758 -0.00003 0.00008 -0.00030 -0.00021 -0.05779 D96 3.05765 -0.00004 -0.00183 -0.00059 -0.00242 3.05523 D97 3.08709 0.00035 -0.00035 0.00042 0.00007 3.08717 D98 -0.01582 0.00004 0.00019 0.00035 0.00054 -0.01528 D99 0.77109 -0.00076 -0.00037 -0.00000 -0.00037 0.77072 D100 2.88253 -0.00054 0.00116 -0.00021 0.00095 2.88349 D101 -1.24831 -0.00057 0.00103 0.00007 0.00109 -1.24722 D102 -1.19166 -0.00011 -0.00039 0.00029 -0.00010 -1.19176 D103 0.91979 0.00011 0.00114 0.00008 0.00122 0.92100 D104 3.07212 0.00008 0.00100 0.00036 0.00136 3.07348 D105 2.98574 -0.00030 -0.00005 -0.00126 -0.00131 2.98443 D106 -1.18600 -0.00008 0.00149 -0.00147 0.00001 -1.18599 D107 0.96633 -0.00011 0.00135 -0.00119 0.00016 0.96649 D108 -2.35372 0.00018 -0.00930 -0.00204 -0.01134 -2.36506 D109 -0.24921 -0.00001 -0.00933 -0.00297 -0.01230 -0.26151 D110 1.84975 0.00004 -0.00932 -0.00186 -0.01118 1.83858 D111 2.07624 0.00048 0.02004 0.00306 0.02310 2.09934 D112 -0.24451 0.00052 0.01846 0.00307 0.02152 -0.22298 D113 -2.15219 0.00049 0.01950 0.00332 0.02282 -2.12937 D114 0.42593 -0.00004 -0.01173 -0.00080 -0.01255 0.41338 D115 2.50953 -0.00015 -0.01266 -0.00134 -0.01401 2.49552 D116 -1.74341 -0.00024 -0.01348 -0.00252 -0.01599 -1.75940 D117 -2.98742 0.00028 -0.01169 -0.00077 -0.01248 -2.99990 D118 -0.90382 0.00017 -0.01262 -0.00131 -0.01394 -0.91775 D119 1.12643 0.00008 -0.01344 -0.00249 -0.01592 1.11051 D120 -2.47538 -0.00008 -0.00340 -0.00066 -0.00405 -2.47943 D121 -0.43246 0.00004 -0.00597 -0.00036 -0.00630 -0.43876 D122 1.62566 0.00012 -0.00487 -0.00049 -0.00533 1.62032 D123 -0.42590 0.00003 -0.00561 -0.00092 -0.00653 -0.43243 D124 1.61701 0.00016 -0.00817 -0.00062 -0.00878 1.60823 D125 -2.60806 0.00023 -0.00707 -0.00075 -0.00781 -2.61587 D126 1.61888 -0.00033 -0.00646 -0.00239 -0.00887 1.61000 D127 -2.62139 -0.00020 -0.00903 -0.00209 -0.01113 -2.63252 D128 -0.56328 -0.00013 -0.00793 -0.00222 -0.01016 -0.57343 D129 -2.94557 0.00022 0.00646 0.00042 0.00688 -2.93869 D130 -0.87694 0.00019 0.00480 0.00055 0.00534 -0.87160 D131 1.18566 0.00005 0.00586 0.00026 0.00610 1.19176 D132 0.46239 -0.00004 0.00609 0.00043 0.00652 0.46891 D133 2.53102 -0.00008 0.00443 0.00056 0.00498 2.53600 D134 -1.68957 -0.00021 0.00549 0.00027 0.00575 -1.68382 D135 -3.06026 0.00040 0.00508 0.00056 0.00564 -3.05462 D136 -1.04383 0.00046 0.00297 0.00114 0.00411 -1.03972 D137 0.99918 0.00035 0.00519 0.00048 0.00567 1.00486 D138 0.16224 -0.00007 0.00817 -0.00004 0.00813 0.17037 D139 2.17866 -0.00001 0.00606 0.00054 0.00660 2.18526 D140 -2.06150 -0.00012 0.00829 -0.00012 0.00817 -2.05334 D141 -1.34928 0.00014 -0.01890 0.00357 -0.01533 -1.36462 D142 0.65377 -0.00027 -0.02081 0.00249 -0.01832 0.63545 D143 3.01838 0.00012 -0.01853 0.00297 -0.01557 3.00281 D144 1.27274 0.00002 -0.02263 0.00535 -0.01728 1.25545 D145 -2.93816 0.00007 -0.02291 0.00550 -0.01741 -2.95557 D146 -0.84561 0.00004 -0.02212 0.00535 -0.01677 -0.86238 D147 0.82687 -0.00003 -0.00584 0.00183 -0.00401 0.82286 D148 2.91569 -0.00006 -0.00577 0.00192 -0.00385 2.91184 D149 -1.29373 -0.00006 -0.00552 0.00190 -0.00362 -1.29735 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.121199 0.001800 NO RMS Displacement 0.015613 0.001200 NO Predicted change in Energy=-6.190967D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:31:57 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.105316 14.273048 -1.497974 2 8 0 21.042066 14.010661 -2.622960 3 8 0 20.154235 13.590969 -0.141381 4 8 0 20.112752 15.912396 -1.114043 5 6 0 20.741470 16.886029 -1.954939 6 1 0 20.716733 16.564065 -3.000202 7 1 0 21.791636 16.996251 -1.658797 8 6 0 20.090497 18.253672 -1.798391 9 1 0 20.670468 18.960976 -2.407273 10 8 0 18.705118 18.261843 -2.303195 11 6 0 17.893581 19.076309 -1.487163 12 1 0 17.213617 19.666858 -2.104379 13 7 0 17.030618 18.173864 -0.635973 14 6 0 17.456311 16.935338 -0.276978 15 1 0 18.291637 16.438482 -0.753008 16 7 0 16.763380 16.439488 0.735210 17 6 0 15.799279 17.387364 1.032791 18 6 0 14.662171 17.314300 1.884528 19 8 0 14.241395 16.357761 2.544934 20 7 0 13.961053 18.544120 1.868858 21 1 0 13.176386 18.587173 2.510257 22 6 0 14.263359 19.624698 1.064099 23 7 0 13.507398 20.749344 1.227823 24 1 0 13.664575 21.471014 0.537369 25 1 0 12.568457 20.683013 1.593815 26 7 0 15.245421 19.627082 0.188884 27 6 0 15.979391 18.492841 0.200129 28 6 0 19.918303 18.786349 -0.372977 29 1 0 19.473429 17.990747 0.219293 30 6 0 18.839913 19.857835 -0.575819 31 1 0 18.384038 20.188690 0.359303 32 1 0 19.243326 20.725973 -1.109914 33 8 0 21.085139 19.202141 0.272627 34 78 0 17.490802 14.693915 1.552339 35 7 0 19.365981 15.517518 1.867851 36 7 0 15.519159 13.942299 1.391514 37 7 0 18.476155 12.877097 1.860649 38 1 0 17.911613 12.039302 1.721507 39 1 0 19.182351 12.942660 1.071460 40 1 0 18.963443 12.772076 2.751343 41 1 0 15.355571 13.065901 1.886877 42 1 0 14.916586 14.667373 1.818943 43 1 0 15.238496 13.808989 0.418870 44 1 0 19.458977 16.571686 1.953080 45 1 0 19.760103 15.171362 2.744877 46 1 0 19.981285 15.184710 1.108124 47 15 0 21.236848 18.682648 1.887108 48 8 0 22.476420 17.862297 2.006081 49 8 0 19.865511 18.149053 2.292891 50 8 0 21.374160 20.140243 2.620659 51 6 0 22.634657 20.804577 2.561331 52 1 0 22.831575 21.187693 1.550893 53 1 0 22.581883 21.647100 3.257395 54 1 0 23.447567 20.130980 2.850140 55 8 0 18.522486 14.097764 -1.968819 56 6 0 18.179442 14.498095 -3.297700 57 1 0 18.897871 14.098936 -4.019813 58 1 0 17.182472 14.098631 -3.507695 59 1 0 18.150013 15.592915 -3.385202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0996667 0.0942600 0.0697856 Leave Link 202 at Mon Dec 8 20:31:57 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4933.5813403405 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:31:58 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54244. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.67D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:31:58 2025, MaxMem= 4026531840 cpu: 11.0 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:31:58 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.005981 0.007587 0.009282 Rot= 1.000000 -0.000092 -0.000273 0.000117 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30816273076 Leave Link 401 at Mon Dec 8 20:32:00 2025, MaxMem= 4026531840 cpu: 39.2 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51797108439 DIIS: error= 9.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51797108439 IErMin= 1 ErrMin= 9.39D-04 ErrMax= 9.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-04 BMatP= 6.21D-04 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= 1.257 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=4.33D-03 OVMax= 7.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.59D-05 CP: 1.00D+00 E= -2465.51905846253 Delta-E= -0.001087378143 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51905846253 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.566D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=7.30D-04 DE=-1.09D-03 OVMax= 9.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 1.07D+00 E= -2465.51905382481 Delta-E= 0.000004637721 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51905846253 IErMin= 3 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: -0.484D-01 0.669D+00 0.380D+00 Coeff-En: 0.000D+00 0.583D+00 0.417D+00 Coeff: -0.235D-01 0.624D+00 0.399D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=6.52D-04 DE= 4.64D-06 OVMax= 7.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 1.08D+00 3.90D-01 E= -2465.51907279058 Delta-E= -0.000018965768 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51907279058 IErMin= 4 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.177D+00 0.220D+00 0.618D+00 Coeff: -0.151D-01 0.177D+00 0.220D+00 0.618D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.51D-04 DE=-1.90D-05 OVMax= 1.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.09D+00 4.71D-01 6.62D-01 E= -2465.51907376996 Delta-E= -0.000000979380 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51907376996 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.531D-01 0.102D+00 0.377D+00 0.473D+00 Coeff: -0.520D-02 0.531D-01 0.102D+00 0.377D+00 0.473D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=8.61D-07 MaxDP=6.68D-05 DE=-9.79D-07 OVMax= 7.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 1.09D+00 4.77D-01 7.41D-01 6.07D-01 E= -2465.51907388311 Delta-E= -0.000000113151 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51907388311 IErMin= 6 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-03 0.354D-02 0.273D-01 0.131D+00 0.277D+00 0.562D+00 Coeff: -0.770D-03 0.354D-02 0.273D-01 0.131D+00 0.277D+00 0.562D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=2.39D-05 DE=-1.13D-07 OVMax= 2.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 4.80D-01 7.51D-01 6.49D-01 CP: 5.71D-01 E= -2465.51907389400 Delta-E= -0.000000010888 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51907389400 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.391D-02 0.429D-02 0.324D-01 0.103D+00 0.309D+00 Coeff-Com: 0.555D+00 Coeff: 0.111D-03-0.391D-02 0.429D-02 0.324D-01 0.103D+00 0.309D+00 Coeff: 0.555D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=5.92D-06 DE=-1.09D-08 OVMax= 9.64D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.93D-08 CP: 1.00D+00 1.09D+00 4.80D-01 7.52D-01 6.57D-01 CP: 6.51D-01 6.04D-01 E= -2465.51907389540 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51907389540 IErMin= 8 ErrMin= 5.27D-07 ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.286D-02 0.284D-03 0.881D-02 0.402D-01 0.144D+00 Coeff-Com: 0.351D+00 0.459D+00 Coeff: 0.139D-03-0.286D-02 0.284D-03 0.881D-02 0.402D-01 0.144D+00 Coeff: 0.351D+00 0.459D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.72D-06 DE=-1.40D-09 OVMax= 3.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.09D+00 4.80D-01 7.52D-01 6.60D-01 CP: 6.50D-01 6.60D-01 5.39D-01 E= -2465.51907389570 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51907389570 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-04-0.117D-02-0.243D-03 0.167D-02 0.116D-01 0.476D-01 Coeff-Com: 0.138D+00 0.250D+00 0.552D+00 Coeff: 0.629D-04-0.117D-02-0.243D-03 0.167D-02 0.116D-01 0.476D-01 Coeff: 0.138D+00 0.250D+00 0.552D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.19D-09 MaxDP=4.96D-07 DE=-2.98D-10 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2465.51907390 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0386 KE= 2.373856511268D+03 PE=-1.563700342514D+04 EE= 5.864046499640D+03 Leave Link 502 at Mon Dec 8 20:32:28 2025, MaxMem= 4026531840 cpu: 686.0 elap: 28.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:32:29 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54244. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:32:29 2025, MaxMem= 4026531840 cpu: 9.7 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:32:29 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:32:40 2025, MaxMem= 4026531840 cpu: 251.9 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.14041051D+00 1.60294359D-01 7.52010933D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001183193 -0.000096943 -0.000009472 2 8 0.000067461 0.000176523 0.000005691 3 8 0.001364386 0.000269738 0.000846217 4 8 -0.001119458 0.000537200 -0.000587918 5 6 -0.000001767 -0.000620432 0.000102106 6 1 -0.000113895 -0.000140671 0.000016516 7 1 0.000010830 0.000051748 0.000043066 8 6 -0.000110701 0.000982088 -0.000527557 9 1 0.000178024 0.000080344 0.000010350 10 8 0.000941716 0.000793353 0.000408030 11 6 0.000106966 -0.000236295 -0.001115942 12 1 -0.000050102 -0.000003044 0.000132771 13 7 -0.000248139 0.000279215 0.001188439 14 6 0.000515625 -0.000139623 -0.000595375 15 1 -0.000125362 -0.000117200 0.000057774 16 7 0.000166244 0.000667604 -0.001222439 17 6 0.000191556 -0.000778546 0.000890153 18 6 -0.000140040 -0.000155812 0.000124840 19 8 -0.000084558 0.000648610 -0.000068460 20 7 -0.000013220 -0.000119261 -0.000088787 21 1 0.000025801 0.000046839 0.000049179 22 6 -0.000233235 0.000369403 0.000030453 23 7 0.000257572 -0.000105301 0.000256745 24 1 -0.000037200 -0.000069148 -0.000074772 25 1 -0.000036679 -0.000043515 -0.000140625 26 7 0.000004555 -0.000023800 -0.000114670 27 6 0.000065725 -0.000632404 -0.000038115 28 6 0.000909206 0.000275488 0.001598230 29 1 0.000037199 0.000182599 -0.000270010 30 6 -0.000866968 -0.000192838 -0.000821140 31 1 -0.000174670 0.000008791 0.000006448 32 1 0.000068661 -0.000004226 0.000104291 33 8 0.000005712 -0.000819241 -0.001605418 34 78 -0.000105936 -0.000184161 0.000539914 35 7 0.000391734 -0.000609099 -0.001383007 36 7 0.000021730 -0.000676567 0.000202334 37 7 -0.001128769 -0.000234341 -0.000105523 38 1 0.000019819 0.000040311 0.000220909 39 1 0.000070734 -0.000039792 0.000008975 40 1 0.000137991 0.000100389 0.000104843 41 1 -0.000056448 0.000076885 -0.000155019 42 1 0.000157967 -0.000080144 -0.000040581 43 1 0.000102996 0.000046615 -0.000055394 44 1 0.000032760 0.000150771 0.000462500 45 1 0.000136063 0.000043179 -0.000046655 46 1 -0.000337660 -0.000357232 0.000365377 47 15 0.000559599 0.000342144 0.001324423 48 8 -0.000169745 0.000366226 0.000092973 49 8 0.000217863 0.000442646 0.000170760 50 8 -0.000551076 -0.000584980 -0.000300628 51 6 0.000136302 -0.000073701 -0.000342642 52 1 -0.000279286 -0.000082164 0.000131228 53 1 0.000217669 -0.000013763 0.000107445 54 1 -0.000002305 0.000012269 0.000110282 55 8 -0.000088340 0.000653138 0.000274262 56 6 0.000216417 -0.000202458 -0.000164320 57 1 -0.000057655 -0.000045733 -0.000090560 58 1 -0.000001010 -0.000044116 -0.000110986 59 1 -0.000019465 -0.000117565 0.000088491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605418 RMS 0.000449517 Leave Link 716 at Mon Dec 8 20:32:40 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 0.002981628 RMS 0.000717637 Search for a local minimum. Step number 115 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71764D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 DE= -8.39D-05 DEPred=-6.19D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 1.1997D+00 2.7479D-01 Trust test= 1.36D+00 RLast= 9.16D-02 DXMaxT set to 7.13D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 ITU= -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 Eigenvalues --- 0.00033 0.00117 0.00139 0.00237 0.00277 Eigenvalues --- 0.00323 0.00526 0.00699 0.00844 0.01044 Eigenvalues --- 0.01186 0.01427 0.01525 0.01630 0.01691 Eigenvalues --- 0.01773 0.01911 0.01986 0.02106 0.02237 Eigenvalues --- 0.02359 0.02386 0.02600 0.02699 0.02888 Eigenvalues --- 0.03102 0.03291 0.03407 0.03564 0.03625 Eigenvalues --- 0.03856 0.03970 0.04134 0.04435 0.04556 Eigenvalues --- 0.05005 0.05161 0.05241 0.05673 0.05977 Eigenvalues --- 0.06029 0.06184 0.06345 0.06559 0.06967 Eigenvalues --- 0.07056 0.07538 0.07926 0.09068 0.09196 Eigenvalues --- 0.09882 0.09925 0.10280 0.10475 0.11024 Eigenvalues --- 0.11586 0.11731 0.11912 0.12031 0.12485 Eigenvalues --- 0.13044 0.13512 0.14343 0.14813 0.14965 Eigenvalues --- 0.15223 0.15472 0.15711 0.15745 0.15829 Eigenvalues --- 0.15877 0.15931 0.15936 0.15999 0.16013 Eigenvalues --- 0.16083 0.16140 0.16243 0.16470 0.16503 Eigenvalues --- 0.16711 0.16960 0.17341 0.17672 0.17884 Eigenvalues --- 0.18236 0.19042 0.19510 0.20199 0.20676 Eigenvalues --- 0.21742 0.21970 0.22461 0.22714 0.23555 Eigenvalues --- 0.24128 0.24257 0.24791 0.24907 0.24961 Eigenvalues --- 0.25191 0.25387 0.26272 0.26571 0.26942 Eigenvalues --- 0.27847 0.28386 0.29192 0.30178 0.31420 Eigenvalues --- 0.32450 0.32787 0.33110 0.33767 0.34052 Eigenvalues --- 0.34108 0.34182 0.34294 0.34326 0.34353 Eigenvalues --- 0.34433 0.34472 0.34564 0.34630 0.34751 Eigenvalues --- 0.34941 0.35226 0.35318 0.35729 0.36477 Eigenvalues --- 0.36732 0.36951 0.38131 0.40548 0.41828 Eigenvalues --- 0.42423 0.42588 0.43060 0.43256 0.43300 Eigenvalues --- 0.43470 0.43547 0.43776 0.43961 0.44087 Eigenvalues --- 0.44304 0.44472 0.45067 0.46401 0.47035 Eigenvalues --- 0.48661 0.48998 0.50138 0.51245 0.52154 Eigenvalues --- 0.54607 0.56309 0.59173 0.60993 0.63184 Eigenvalues --- 0.65210 0.66789 0.68784 0.70373 0.79206 Eigenvalues --- 0.86288 0.98854 1.46553 2.05717 6.52611 Eigenvalues --- 16.06635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.15038665D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.39D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2766232159D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.16D-08 Info= 0 Equed=N FErr= 7.23D-09 BErr= 4.76D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.80D-07 Info= 0 Equed=N FErr= 2.03D-09 BErr= 9.69D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.75D-07 Info= 0 Equed=N FErr= 1.37D-09 BErr= 5.47D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.28D-07 Info= 0 Equed=N FErr= 1.07D-09 BErr= 3.01D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.66D-06 Info= 0 Equed=N FErr= 1.09D-10 BErr= 4.64D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.35D-06 Info= 0 Equed=N FErr= 7.24D-11 BErr= 4.20D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39332 0.56222 -0.10094 0.68779 -1.54240 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05854976 RMS(Int)= 0.00154864 Iteration 2 RMS(Cart)= 0.00377180 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00003423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003423 ITry= 1 IFail=0 DXMaxC= 4.16D-01 DCOld= 1.00D+10 DXMaxT= 7.13D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81051 0.00001 -0.00008 -0.00003 -0.00011 2.81041 R2 2.87087 0.00068 -0.00047 0.00034 -0.00013 2.87074 R3 3.18177 -0.00077 0.00205 0.00004 0.00210 3.18387 R4 3.13818 -0.00007 -0.00152 0.00013 -0.00139 3.13679 R5 2.70591 -0.00027 0.00098 -0.00008 0.00090 2.70681 R6 2.06737 0.00003 -0.00006 -0.00002 -0.00007 2.06730 R7 2.07242 0.00003 -0.00021 0.00007 -0.00014 2.07228 R8 2.87755 -0.00082 -0.00101 0.00007 -0.00094 2.87661 R9 2.07645 0.00014 -0.00063 0.00007 -0.00055 2.07590 R10 2.78641 -0.00004 0.00251 -0.00051 0.00200 2.78841 R11 2.89394 -0.00018 -0.00437 0.00042 -0.00394 2.89000 R12 2.66435 -0.00046 -0.00091 -0.00093 -0.00185 2.66250 R13 2.06323 -0.00005 0.00030 -0.00004 0.00026 2.06349 R14 2.85570 0.00149 0.00085 0.00170 0.00255 2.85825 R15 2.88879 0.00023 -0.00065 -0.00014 -0.00080 2.88799 R16 2.56616 0.00138 0.00004 -0.00041 -0.00036 2.56580 R17 2.60884 -0.00050 0.00042 -0.00034 0.00008 2.60892 R18 2.04513 -0.00007 0.00047 -0.00000 0.00046 2.04560 R19 2.50026 0.00093 0.00194 0.00010 0.00204 2.50231 R20 2.61610 0.00017 -0.00058 -0.00010 -0.00069 2.61541 R21 3.89296 0.00133 -0.00164 0.00034 -0.00129 3.89166 R22 2.68834 0.00044 -0.00011 0.00014 0.00004 2.68837 R23 2.63740 -0.00004 -0.00164 0.00020 -0.00144 2.63596 R24 2.33605 -0.00051 0.00028 -0.00026 0.00003 2.33608 R25 2.67533 -0.00006 -0.00071 0.00016 -0.00056 2.67477 R26 1.91688 0.00001 0.00005 0.00000 0.00005 1.91693 R27 2.60938 -0.00023 0.00015 -0.00009 0.00006 2.60944 R28 2.57940 -0.00028 0.00228 0.00004 0.00233 2.58172 R29 2.48587 -0.00018 -0.00035 -0.00010 -0.00044 2.48543 R30 1.91062 -0.00001 0.00052 0.00002 0.00054 1.91116 R31 1.90849 -0.00001 0.00069 0.00003 0.00072 1.90921 R32 2.55312 0.00010 0.00014 0.00009 0.00024 2.55336 R33 2.05423 -0.00030 -0.00035 -0.00008 -0.00043 2.05380 R34 2.89822 -0.00069 0.00053 0.00031 0.00084 2.89906 R35 2.63967 -0.00015 0.00176 -0.00072 0.00104 2.64071 R36 2.06295 0.00008 -0.00080 0.00001 -0.00079 2.06217 R37 2.07152 -0.00003 0.00002 0.00001 0.00004 2.07156 R38 3.21777 0.00112 -0.00193 0.00210 0.00017 3.21795 R39 3.91596 -0.00020 -0.00245 0.00009 -0.00236 3.91360 R40 3.99898 0.00002 0.00031 0.00003 0.00034 3.99932 R41 3.94894 -0.00029 0.00326 -0.00014 0.00312 3.95206 R42 2.00630 0.00019 0.00014 0.00007 0.00021 2.00651 R43 1.93116 -0.00000 -0.00004 0.00007 0.00003 1.93119 R44 1.95159 -0.00035 0.00129 -0.00001 0.00128 1.95287 R45 1.92735 -0.00013 0.00026 -0.00009 0.00016 1.92752 R46 1.95614 -0.00017 0.00043 -0.00030 0.00013 1.95627 R47 1.92954 0.00002 -0.00003 0.00002 -0.00001 1.92953 R48 1.92712 -0.00007 0.00012 -0.00007 0.00005 1.92717 R49 2.00510 0.00004 -0.00034 -0.00039 -0.00073 2.00437 R50 1.92883 0.00015 -0.00044 0.00011 -0.00033 1.92850 R51 2.81795 -0.00033 -0.00143 -0.00011 -0.00153 2.81642 R52 2.88451 -0.00030 0.00063 -0.00044 0.00019 2.88470 R53 3.09450 -0.00083 0.00313 -0.00098 0.00215 3.09665 R54 2.69491 -0.00001 -0.00113 0.00013 -0.00100 2.69390 R55 2.07572 -0.00020 0.00092 -0.00021 0.00071 2.07643 R56 2.06762 0.00005 -0.00012 0.00003 -0.00009 2.06753 R57 2.06834 0.00002 -0.00004 0.00001 -0.00003 2.06830 R58 2.70163 0.00011 -0.00007 0.00011 0.00004 2.70166 R59 2.06743 0.00004 0.00007 -0.00004 0.00003 2.06746 R60 2.06804 0.00004 -0.00013 0.00005 -0.00008 2.06796 R61 2.07625 -0.00012 0.00023 -0.00007 0.00016 2.07641 A1 2.18458 -0.00044 0.00027 0.00005 0.00032 2.18490 A2 1.91928 -0.00018 0.00020 -0.00011 0.00009 1.91937 A3 1.94684 0.00018 0.00051 -0.00006 0.00046 1.94730 A4 1.80635 -0.00145 -0.00145 0.00005 -0.00140 1.80495 A5 1.80954 0.00149 -0.00077 0.00062 -0.00015 1.80939 A6 1.74328 0.00057 0.00143 -0.00073 0.00071 1.74399 A7 2.12948 0.00275 -0.00378 -0.00005 -0.00383 2.12564 A8 1.92949 0.00144 0.00299 -0.00042 0.00256 1.93206 A9 1.90733 0.00029 0.00035 -0.00036 0.00000 1.90733 A10 1.94188 -0.00298 -0.00386 0.00013 -0.00374 1.93814 A11 1.88518 -0.00021 -0.00114 0.00030 -0.00085 1.88434 A12 1.93145 0.00138 -0.00064 0.00109 0.00045 1.93189 A13 1.86642 0.00011 0.00236 -0.00076 0.00160 1.86803 A14 1.87080 0.00128 0.00329 0.00005 0.00334 1.87415 A15 1.95136 0.00072 -0.00179 0.00040 -0.00143 1.94993 A16 2.04448 -0.00267 -0.00292 -0.00124 -0.00418 2.04030 A17 1.87826 -0.00083 -0.00236 0.00031 -0.00202 1.87623 A18 1.92967 0.00059 0.00652 0.00003 0.00654 1.93622 A19 1.78348 0.00094 -0.00298 0.00057 -0.00243 1.78105 A20 1.92395 -0.00026 0.00042 -0.00008 0.00030 1.92425 A21 1.92169 0.00112 0.00022 0.00040 0.00062 1.92231 A22 1.88570 -0.00129 -0.00176 0.00050 -0.00126 1.88445 A23 1.85882 -0.00038 0.00201 0.00033 0.00232 1.86114 A24 1.86062 -0.00099 -0.00201 -0.00098 -0.00300 1.85763 A25 2.03312 -0.00143 0.00005 0.00033 0.00039 2.03351 A26 1.89971 0.00297 0.00133 -0.00056 0.00077 1.90049 A27 2.11128 0.00231 0.00225 0.00087 0.00296 2.11425 A28 2.26268 -0.00180 -0.00694 0.00019 -0.00679 2.25589 A29 1.86432 -0.00028 -0.00024 0.00028 -0.00001 1.86431 A30 2.14647 0.00027 -0.00191 0.00018 -0.00177 2.14471 A31 1.96046 -0.00021 0.00021 -0.00023 0.00002 1.96048 A32 2.17570 -0.00003 0.00159 0.00008 0.00163 2.17733 A33 1.84686 -0.00017 -0.00141 0.00025 -0.00120 1.84566 A34 2.02203 0.00211 -0.00298 0.00012 -0.00295 2.01908 A35 2.40507 -0.00194 0.00260 -0.00065 0.00183 2.40690 A36 2.27862 0.00036 -0.00321 0.00059 -0.00264 2.27598 A37 1.90098 0.00015 0.00163 -0.00028 0.00137 1.90235 A38 2.09559 -0.00059 0.00176 -0.00036 0.00141 2.09700 A39 2.25449 0.00033 -0.00149 0.00024 -0.00125 2.25324 A40 1.92262 0.00029 -0.00026 0.00005 -0.00020 1.92241 A41 2.10542 -0.00063 0.00171 -0.00028 0.00143 2.10685 A42 1.99650 -0.00002 0.00096 -0.00021 0.00074 1.99725 A43 2.18686 0.00008 -0.00100 0.00022 -0.00079 2.18607 A44 2.09978 -0.00006 0.00005 0.00000 0.00005 2.09983 A45 2.04163 0.00010 -0.00081 0.00014 -0.00068 2.04095 A46 2.15630 -0.00021 0.00090 -0.00017 0.00072 2.15702 A47 2.08493 0.00011 -0.00013 0.00004 -0.00009 2.08483 A48 2.00435 -0.00008 -0.00249 -0.00062 -0.00332 2.00103 A49 2.09932 -0.00005 -0.00386 -0.00077 -0.00483 2.09449 A50 2.02516 0.00001 -0.00383 -0.00064 -0.00472 2.02044 A51 1.98069 0.00022 0.00016 0.00001 0.00018 1.98086 A52 1.85103 0.00057 -0.00022 0.00005 -0.00016 1.85087 A53 2.21756 -0.00077 0.00160 -0.00028 0.00130 2.21885 A54 2.21409 0.00020 -0.00143 0.00026 -0.00117 2.21292 A55 1.87399 0.00011 -0.00424 -0.00051 -0.00475 1.86924 A56 1.77110 -0.00076 0.00313 -0.00028 0.00285 1.77395 A57 2.02618 0.00004 0.00072 -0.00121 -0.00049 2.02569 A58 1.87091 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-0.03087 1.22459 D145 -2.95557 0.00012 -0.03609 0.00509 -0.03101 -2.98658 D146 -0.86238 0.00008 -0.03464 0.00459 -0.03005 -0.89243 D147 0.82286 0.00000 -0.00638 -0.00467 -0.01105 0.81181 D148 2.91184 -0.00004 -0.00632 -0.00465 -0.01097 2.90087 D149 -1.29735 -0.00005 -0.00626 -0.00472 -0.01098 -1.30833 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.416333 0.001800 NO RMS Displacement 0.058910 0.001200 NO Predicted change in Energy=-8.115049D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:32:40 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.103189 14.248868 -1.518826 2 8 0 21.036641 13.978039 -2.644479 3 8 0 20.151353 13.572219 -0.159569 4 8 0 20.120359 15.890286 -1.139207 5 6 0 20.738122 16.856787 -1.997088 6 1 0 20.680483 16.538952 -3.042279 7 1 0 21.797537 16.952763 -1.730688 8 6 0 20.106945 18.230253 -1.817035 9 1 0 20.686057 18.939621 -2.423800 10 8 0 18.715361 18.260243 -2.306811 11 6 0 17.922451 19.073766 -1.473401 12 1 0 17.246947 19.684156 -2.076291 13 7 0 17.047741 18.169417 -0.633907 14 6 0 17.456877 16.922379 -0.286028 15 1 0 18.284285 16.419059 -0.769593 16 7 0 16.761794 16.429351 0.727477 17 6 0 15.816353 17.391296 1.037804 18 6 0 14.685251 17.328684 1.898358 19 8 0 14.256319 16.372404 2.553901 20 7 0 14.002946 18.568801 1.897677 21 1 0 13.223736 18.619350 2.545191 22 6 0 14.317075 19.650872 1.099427 23 7 0 13.581395 20.787752 1.280399 24 1 0 13.740615 21.507847 0.588352 25 1 0 12.640563 20.728239 1.643744 26 7 0 15.292216 19.645243 0.216871 27 6 0 16.008577 18.499602 0.212924 28 6 0 19.951518 18.737684 -0.382749 29 1 0 19.502117 17.933446 0.193817 30 6 0 18.883544 19.825723 -0.553379 31 1 0 18.441862 20.140617 0.393506 32 1 0 19.292817 20.699630 -1.073462 33 8 0 21.128966 19.125087 0.262441 34 78 0 17.484208 14.679331 1.537781 35 7 0 19.360194 15.498073 1.852937 36 7 0 15.506715 13.940666 1.386709 37 7 0 18.469368 12.859589 1.840604 38 1 0 17.902897 12.024428 1.693500 39 1 0 19.176492 12.928382 1.053041 40 1 0 18.953722 12.746299 2.731687 41 1 0 15.338980 13.069403 1.889861 42 1 0 14.911461 14.672905 1.812346 43 1 0 15.219802 13.802202 0.416617 44 1 0 19.453655 16.552634 1.934091 45 1 0 19.749624 15.154782 2.733197 46 1 0 19.976512 15.158149 1.096270 47 15 0 21.222824 18.697712 1.908128 48 8 0 22.489401 17.942299 2.123490 49 8 0 19.855095 18.130552 2.279478 50 8 0 21.262781 20.193719 2.575677 51 6 0 22.501336 20.899497 2.567831 52 1 0 22.772845 21.215353 1.551031 53 1 0 22.361569 21.788276 3.190379 54 1 0 23.308908 20.281090 2.971969 55 8 0 18.519182 14.079718 -1.985346 56 6 0 18.171349 14.483537 -3.311947 57 1 0 18.892093 14.093049 -4.036515 58 1 0 17.177217 14.077800 -3.523161 59 1 0 18.133655 15.578633 -3.393698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0991901 0.0947540 0.0696718 Leave Link 202 at Mon Dec 8 20:32:40 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.3943728866 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:32:40 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= 19306 NPrTT= 120500 LenC2= 16215 LenP2D= 54262. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:32:40 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:32:40 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.030808 0.029978 -0.055755 Rot= 1.000000 -0.000521 0.000266 0.000534 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30826575696 Leave Link 401 at Mon Dec 8 20:32:42 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50530042117 DIIS: error= 3.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50530042117 IErMin= 1 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-03 BMatP= 7.64D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.254 Goal= None Shift= 0.000 GapD= 1.254 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.75D-04 MaxDP=1.71D-02 OVMax= 2.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.75D-04 CP: 1.00D+00 E= -2465.51896293068 Delta-E= -0.013662509512 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51896293068 IErMin= 2 ErrMin= 3.65D-04 ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.64D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: -0.641D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.639D-01 0.106D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=3.40D-03 DE=-1.37D-02 OVMax= 5.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.16D-05 CP: 1.00D+00 1.08D+00 E= -2465.51895434583 Delta-E= 0.000008584857 Rises=F Damp=F DIIS: error= 7.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51896293068 IErMin= 2 ErrMin= 3.65D-04 ErrMax= 7.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.496D-01 0.659D+00 0.391D+00 Coeff-En: 0.000D+00 0.517D+00 0.483D+00 Coeff: -0.132D-01 0.555D+00 0.458D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=3.35D-03 DE= 8.58D-06 OVMax= 4.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 1.08D+00 2.97D-01 E= -2465.51910700349 Delta-E= -0.000152657661 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51910700349 IErMin= 4 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.152D-01 0.179D+00 0.299D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: -0.152D-01 0.178D+00 0.299D+00 0.538D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.05D-03 DE=-1.53D-04 OVMax= 1.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 1.00D+00 1.09D+00 4.88D-01 6.24D-01 E= -2465.51913531125 Delta-E= -0.000028307762 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51913531125 IErMin= 5 ErrMin= 4.57D-05 ErrMax= 4.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.409D-01 0.146D+00 0.340D+00 0.478D+00 Coeff: -0.414D-02 0.409D-01 0.146D+00 0.340D+00 0.478D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=1.95D-04 DE=-2.83D-05 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.09D+00 4.88D-01 6.99D-01 5.96D-01 E= -2465.51913686292 Delta-E= -0.000001551673 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51913686292 IErMin= 6 ErrMin= 6.74D-06 ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-08 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-03-0.176D-02 0.347D-01 0.982D-01 0.214D+00 0.655D+00 Coeff: -0.298D-03-0.176D-02 0.347D-01 0.982D-01 0.214D+00 0.655D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=4.48D-05 DE=-1.55D-06 OVMax= 4.55D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 1.09D+00 4.91D-01 7.06D-01 6.33D-01 CP: 6.75D-01 E= -2465.51913690698 Delta-E= -0.000000044060 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51913690698 IErMin= 7 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 7.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.526D-02 0.724D-02 0.276D-01 0.867D-01 0.406D+00 Coeff-Com: 0.477D+00 Coeff: 0.205D-03-0.526D-02 0.724D-02 0.276D-01 0.867D-01 0.406D+00 Coeff: 0.477D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=2.19D-05 DE=-4.41D-08 OVMax= 2.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 4.91D-01 7.08D-01 6.32D-01 CP: 7.45D-01 5.48D-01 E= -2465.51913692117 Delta-E= -0.000000014190 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51913692117 IErMin= 8 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.311D-02 0.146D-02 0.844D-02 0.345D-01 0.188D+00 Coeff-Com: 0.287D+00 0.483D+00 Coeff: 0.152D-03-0.311D-02 0.146D-02 0.844D-02 0.345D-01 0.188D+00 Coeff: 0.287D+00 0.483D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=7.35D-06 DE=-1.42D-08 OVMax= 7.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.39D-08 CP: 1.00D+00 1.09D+00 4.91D-01 7.07D-01 6.36D-01 CP: 7.54D-01 5.95D-01 5.90D-01 E= -2465.51913692236 Delta-E= -0.000000001191 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51913692236 IErMin= 9 ErrMin= 4.32D-07 ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-04-0.106D-02-0.381D-04 0.138D-02 0.852D-02 0.532D-01 Coeff-Com: 0.980D-01 0.265D+00 0.575D+00 Coeff: 0.586D-04-0.106D-02-0.381D-04 0.138D-02 0.852D-02 0.532D-01 Coeff: 0.980D-01 0.265D+00 0.575D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=2.27D-06 DE=-1.19D-09 OVMax= 2.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.09D+00 4.91D-01 7.07D-01 6.37D-01 CP: 7.57D-01 5.98D-01 6.65D-01 7.65D-01 E= -2465.51913692248 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51913692248 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-05-0.560D-04-0.267D-03-0.680D-03-0.116D-02-0.248D-02 Coeff-Com: 0.556D-02 0.682D-01 0.332D+00 0.599D+00 Coeff: 0.651D-05-0.560D-04-0.267D-03-0.680D-03-0.116D-02-0.248D-02 Coeff: 0.556D-02 0.682D-01 0.332D+00 0.599D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=9.11D-07 DE=-1.11D-10 OVMax= 9.78D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 1.09D+00 4.91D-01 7.08D-01 6.37D-01 CP: 7.57D-01 6.05D-01 6.82D-01 8.60D-01 7.45D-01 E= -2465.51913692257 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51913692257 IErMin=11 ErrMin= 4.42D-08 ErrMax= 4.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.882D-04-0.136D-03-0.513D-03-0.156D-02-0.721D-02 Coeff-Com: -0.770D-02 0.753D-02 0.116D+00 0.321D+00 0.572D+00 Coeff: -0.280D-05 0.882D-04-0.136D-03-0.513D-03-0.156D-02-0.721D-02 Coeff: -0.770D-02 0.753D-02 0.116D+00 0.321D+00 0.572D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=3.59D-07 DE=-9.73D-11 OVMax= 4.72D-07 SCF Done: E(RB3LYP) = -2465.51913692 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0386 KE= 2.373852225378D+03 PE=-1.563457144101D+04 EE= 5.862805705823D+03 Leave Link 502 at Mon Dec 8 20:33:17 2025, MaxMem= 4026531840 cpu: 836.2 elap: 34.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:33:17 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= 19306 NPrTT= 120500 LenC2= 16215 LenP2D= 54262. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:33:18 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:33:18 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:33:28 2025, MaxMem= 4026531840 cpu: 251.8 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.14534793D+00 1.46893925D-01 7.26869832D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001063825 0.000683668 0.000252440 2 8 0.000072631 0.000167831 -0.000001981 3 8 0.001393926 0.000234922 0.001143336 4 8 -0.001185035 -0.000050983 -0.001273344 5 6 -0.000070956 -0.000753437 0.000591908 6 1 -0.000135630 -0.000151451 -0.000008801 7 1 0.000010562 0.000072717 0.000015840 8 6 -0.000558280 0.000941349 -0.000974487 9 1 0.000359811 0.000149826 0.000140678 10 8 0.001683444 0.000593969 0.000201120 11 6 -0.001046496 -0.000677675 -0.001039272 12 1 0.000067138 0.000043586 0.000126211 13 7 0.000038112 0.001255769 0.001593782 14 6 0.000622778 -0.000269788 -0.000623817 15 1 -0.000353952 -0.000212344 0.000174040 16 7 0.001063455 0.001313171 -0.002277749 17 6 -0.000094413 -0.001306656 0.001441324 18 6 -0.000219302 -0.000325737 0.000089044 19 8 -0.000065831 0.000727130 -0.000113378 20 7 0.000016001 -0.000151943 -0.000092743 21 1 0.000066402 0.000083063 0.000068870 22 6 -0.000429563 0.000944170 0.000194481 23 7 0.000150181 -0.000566349 -0.000019745 24 1 0.000087771 -0.000087527 0.000059182 25 1 0.000081583 -0.000007200 -0.000116148 26 7 0.000065107 -0.000064331 -0.000245418 27 6 -0.000198281 -0.000860396 -0.000032001 28 6 0.001204705 0.001071336 0.002517290 29 1 0.000223395 0.000297610 -0.000145525 30 6 -0.000497623 -0.000695424 -0.001375052 31 1 -0.000326278 0.000115453 0.000042875 32 1 0.000075129 0.000027588 0.000233333 33 8 -0.000018139 -0.001030715 -0.001462737 34 78 -0.000320845 -0.000284356 0.001097589 35 7 0.000928597 -0.000781425 -0.001816182 36 7 -0.000081406 -0.000840419 0.000275405 37 7 -0.001863841 -0.000174893 -0.000324067 38 1 0.000082973 0.000000729 0.000246572 39 1 0.000263768 -0.000180562 -0.000098375 40 1 0.000209801 0.000255463 0.000219873 41 1 -0.000069030 0.000092745 -0.000233157 42 1 0.000259355 -0.000137419 -0.000044885 43 1 0.000118823 0.000084881 -0.000061052 44 1 0.000323994 0.000038309 0.000512228 45 1 0.000155040 0.000124774 0.000006049 46 1 -0.000564583 -0.000067249 0.000492260 47 15 0.000405342 -0.000089070 0.000933909 48 8 -0.000121770 0.000487877 0.000085918 49 8 0.000077428 0.000336184 0.000037781 50 8 -0.000763669 -0.000426575 -0.000335007 51 6 0.000371018 -0.000006911 -0.000610651 52 1 -0.000518682 -0.000161310 0.000212380 53 1 0.000367658 0.000035446 0.000226119 54 1 -0.000050172 0.000020662 0.000185968 55 8 -0.000446569 0.000606360 0.000185531 56 6 0.000313037 -0.000190775 -0.000104188 57 1 -0.000077804 -0.000045394 -0.000122894 58 1 0.000001517 -0.000052098 -0.000086087 59 1 -0.000018503 -0.000156177 0.000035407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517290 RMS 0.000622771 Leave Link 716 at Mon Dec 8 20:33:28 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004280328 RMS 0.000816795 Search for a local minimum. Step number 116 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81679D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 DE= -6.30D-05 DEPred=-8.12D-05 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.1997D+00 8.5397D-01 Trust test= 7.77D-01 RLast= 2.85D-01 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 ITU= -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 Eigenvalues --- 0.00085 0.00117 0.00139 0.00224 0.00272 Eigenvalues --- 0.00316 0.00473 0.00697 0.00844 0.01030 Eigenvalues --- 0.01187 0.01438 0.01495 0.01624 0.01674 Eigenvalues --- 0.01770 0.01914 0.01991 0.02107 0.02243 Eigenvalues --- 0.02339 0.02376 0.02596 0.02646 0.02906 Eigenvalues --- 0.03106 0.03295 0.03404 0.03552 0.03608 Eigenvalues --- 0.03852 0.03938 0.04150 0.04421 0.04516 Eigenvalues --- 0.05001 0.05168 0.05244 0.05677 0.05921 Eigenvalues --- 0.06056 0.06139 0.06296 0.06542 0.06988 Eigenvalues --- 0.07046 0.07558 0.07824 0.09056 0.09190 Eigenvalues --- 0.09867 0.09929 0.10280 0.10461 0.10962 Eigenvalues --- 0.11563 0.11707 0.11808 0.12026 0.12444 Eigenvalues --- 0.13023 0.13375 0.14291 0.14794 0.14927 Eigenvalues --- 0.15204 0.15410 0.15705 0.15743 0.15823 Eigenvalues --- 0.15865 0.15922 0.15936 0.15998 0.16008 Eigenvalues --- 0.16071 0.16135 0.16236 0.16458 0.16470 Eigenvalues --- 0.16613 0.16960 0.17313 0.17684 0.17979 Eigenvalues --- 0.18172 0.19051 0.19346 0.20172 0.20601 Eigenvalues --- 0.21623 0.21989 0.22325 0.22713 0.23570 Eigenvalues --- 0.24120 0.24214 0.24779 0.24910 0.24974 Eigenvalues --- 0.25139 0.25323 0.25958 0.26625 0.27056 Eigenvalues --- 0.27641 0.28349 0.29192 0.30101 0.31341 Eigenvalues --- 0.32442 0.32748 0.33035 0.33749 0.34101 Eigenvalues --- 0.34153 0.34182 0.34281 0.34328 0.34362 Eigenvalues --- 0.34431 0.34471 0.34558 0.34631 0.34747 Eigenvalues --- 0.34928 0.35226 0.35299 0.35717 0.36402 Eigenvalues --- 0.36735 0.36927 0.38108 0.40294 0.41812 Eigenvalues --- 0.42372 0.42538 0.43105 0.43228 0.43286 Eigenvalues --- 0.43464 0.43541 0.43761 0.43961 0.44048 Eigenvalues --- 0.44304 0.44452 0.44865 0.46263 0.47236 Eigenvalues --- 0.48410 0.49298 0.50257 0.51330 0.51811 Eigenvalues --- 0.54494 0.56309 0.58495 0.60934 0.63180 Eigenvalues --- 0.65085 0.66783 0.68254 0.70256 0.79021 Eigenvalues --- 0.86108 0.98710 1.47414 2.06406 5.57575 Eigenvalues --- 15.83768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.02771128D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.30D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4872434796D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.56D-07 Info= 0 Equed=N FErr= 9.38D-10 BErr= 6.92D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.91D-07 Info= 0 Equed=N FErr= 8.19D-10 BErr= 5.73D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.26D-07 Info= 0 Equed=N FErr= 6.74D-10 BErr= 8.13D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.45D-06 Info= 0 Equed=N FErr= 7.11D-11 BErr= 4.85D-17 Old DIIS coefficients: 0.49772 0.92882 0.02882 -0.54941 2.11897 Old DIIS coefficients: -2.90494 0.88002 0.00000 0.00000 0.00000 RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38238 0.71357 0.02214 -0.42209 1.62791 RFO-DIIS coefs: -2.00000 0.67609 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02529273 RMS(Int)= 0.00029880 Iteration 2 RMS(Cart)= 0.00080057 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002369 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 8.54D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81041 0.00002 0.00003 -0.00018 -0.00016 2.81025 R2 2.87074 0.00096 0.00074 0.00101 0.00175 2.87249 R3 3.18387 -0.00152 -0.00143 0.00090 -0.00052 3.18335 R4 3.13679 0.00023 0.00081 -0.00151 -0.00070 3.13610 R5 2.70681 -0.00036 -0.00035 0.00070 0.00035 2.70716 R6 2.06730 0.00006 -0.00003 -0.00017 -0.00020 2.06710 R7 2.07228 0.00002 0.00012 -0.00005 0.00007 2.07235 R8 2.87661 -0.00091 0.00136 -0.00011 0.00125 2.87786 R9 2.07590 0.00021 0.00038 -0.00037 0.00001 2.07590 R10 2.78841 -0.00023 -0.00137 0.00140 0.00003 2.78844 R11 2.89000 0.00004 0.00350 -0.00181 0.00167 2.89167 R12 2.66250 -0.00006 -0.00013 -0.00259 -0.00270 2.65980 R13 2.06349 -0.00009 -0.00021 0.00014 -0.00007 2.06342 R14 2.85825 0.00089 0.00031 0.00353 0.00384 2.86209 R15 2.88799 0.00022 0.00029 -0.00086 -0.00056 2.88743 R16 2.56580 0.00137 -0.00023 -0.00061 -0.00085 2.56495 R17 2.60892 -0.00044 -0.00043 -0.00037 -0.00081 2.60811 R18 2.04560 -0.00025 -0.00007 0.00065 0.00058 2.04618 R19 2.50231 0.00010 -0.00119 0.00179 0.00059 2.50290 R20 2.61541 0.00033 0.00046 -0.00048 -0.00001 2.61540 R21 3.89166 0.00153 0.00122 -0.00004 0.00117 3.89284 R22 2.68837 0.00042 0.00019 0.00028 0.00047 2.68884 R23 2.63596 0.00022 0.00131 -0.00073 0.00058 2.63654 R24 2.33608 -0.00060 -0.00018 -0.00015 -0.00033 2.33575 R25 2.67477 0.00003 0.00044 -0.00032 0.00012 2.67489 R26 1.91693 -0.00000 -0.00001 0.00005 0.00003 1.91696 R27 2.60944 -0.00013 -0.00018 -0.00009 -0.00026 2.60918 R28 2.58172 -0.00073 -0.00112 0.00243 0.00131 2.58303 R29 2.48543 -0.00011 0.00014 -0.00056 -0.00042 2.48501 R30 1.91116 -0.00009 -0.00026 0.00064 0.00038 1.91154 R31 1.90921 -0.00012 -0.00034 0.00082 0.00048 1.90969 R32 2.55336 0.00005 0.00001 0.00041 0.00042 2.55378 R33 2.05380 -0.00039 0.00061 0.00014 0.00075 2.05455 R34 2.89906 -0.00109 -0.00003 0.00100 0.00096 2.90002 R35 2.64071 -0.00078 -0.00127 -0.00001 -0.00128 2.63943 R36 2.06217 0.00020 0.00053 -0.00045 0.00008 2.06225 R37 2.07156 -0.00006 -0.00002 0.00004 0.00002 2.07158 R38 3.21795 0.00065 0.00130 0.00126 0.00256 3.22050 R39 3.91360 0.00037 0.00183 -0.00136 0.00047 3.91407 R40 3.99932 0.00007 -0.00022 0.00051 0.00030 3.99961 R41 3.95206 -0.00054 -0.00193 0.00209 0.00016 3.95222 R42 2.00651 0.00011 -0.00041 -0.00042 -0.00083 2.00569 R43 1.93119 0.00002 0.00004 0.00008 0.00012 1.93131 R44 1.95287 -0.00067 -0.00054 0.00165 0.00111 1.95397 R45 1.92752 -0.00018 -0.00017 0.00005 -0.00012 1.92740 R46 1.95627 -0.00027 -0.00027 -0.00001 -0.00027 1.95600 R47 1.92953 0.00001 0.00002 -0.00001 0.00001 1.92953 R48 1.92717 -0.00008 -0.00010 -0.00003 -0.00012 1.92705 R49 2.00437 0.00024 0.00034 -0.00055 -0.00021 2.00416 R50 1.92850 0.00026 0.00027 -0.00011 0.00016 1.92867 R51 2.81642 -0.00034 0.00142 -0.00096 0.00046 2.81688 R52 2.88470 -0.00019 -0.00066 -0.00057 -0.00123 2.88347 R53 3.09665 -0.00064 -0.00299 0.00064 -0.00235 3.09430 R54 2.69390 0.00009 0.00086 -0.00042 0.00044 2.69435 R55 2.07643 -0.00037 -0.00064 0.00028 -0.00036 2.07607 R56 2.06753 0.00011 0.00005 0.00000 0.00005 2.06758 R57 2.06830 0.00002 0.00000 -0.00003 -0.00002 2.06828 R58 2.70166 0.00008 0.00023 0.00016 0.00039 2.70205 R59 2.06746 0.00005 -0.00008 0.00000 -0.00008 2.06738 R60 2.06796 0.00003 0.00009 -0.00006 0.00003 2.06799 R61 2.07641 -0.00016 -0.00019 0.00005 -0.00014 2.07628 A1 2.18490 -0.00040 -0.00060 -0.00083 -0.00143 2.18347 A2 1.91937 -0.00012 0.00022 0.00026 0.00049 1.91986 A3 1.94730 0.00013 -0.00025 0.00092 0.00067 1.94797 A4 1.80495 -0.00171 0.00143 0.00038 0.00181 1.80676 A5 1.80939 0.00153 0.00044 0.00013 0.00057 1.80996 A6 1.74399 0.00078 -0.00140 -0.00099 -0.00239 1.74160 A7 2.12564 0.00428 0.00354 -0.00153 0.00201 2.12766 A8 1.93206 0.00179 -0.00264 0.00082 -0.00181 1.93024 A9 1.90733 0.00065 -0.00091 -0.00018 -0.00109 1.90624 A10 1.93814 -0.00411 0.00249 -0.00283 -0.00035 1.93779 A11 1.88434 -0.00031 0.00224 0.00104 0.00328 1.88762 A12 1.93189 0.00176 0.00032 0.00088 0.00120 1.93310 A13 1.86803 0.00025 -0.00146 0.00034 -0.00112 1.86690 A14 1.87415 0.00176 -0.00248 0.00202 -0.00047 1.87368 A15 1.94993 0.00055 0.00146 -0.00084 0.00066 1.95059 A16 2.04030 -0.00333 0.00307 -0.00232 0.00076 2.04106 A17 1.87623 -0.00078 0.00152 -0.00109 0.00041 1.87664 A18 1.93622 0.00060 -0.00559 0.00307 -0.00252 1.93370 A19 1.78105 0.00126 0.00213 -0.00097 0.00119 1.78224 A20 1.92425 -0.00062 -0.00028 0.00000 -0.00022 1.92403 A21 1.92231 0.00130 0.00015 0.00078 0.00092 1.92323 A22 1.88445 -0.00169 0.00155 0.00009 0.00164 1.88609 A23 1.86114 -0.00029 -0.00145 0.00175 0.00032 1.86146 A24 1.85763 -0.00044 0.00122 -0.00283 -0.00160 1.85603 A25 2.03351 -0.00160 0.00012 0.00032 0.00042 2.03393 A26 1.90049 0.00269 -0.00145 -0.00014 -0.00160 1.89889 A27 2.11425 0.00120 -0.00128 0.00284 0.00172 2.11596 A28 2.25589 -0.00071 0.00514 -0.00422 0.00099 2.25689 A29 1.86431 -0.00022 0.00016 0.00010 0.00031 1.86462 A30 2.14471 0.00040 0.00117 -0.00112 0.00007 2.14478 A31 1.96048 -0.00010 -0.00002 -0.00003 -0.00009 1.96039 A32 2.17733 -0.00025 -0.00106 0.00110 0.00007 2.17740 A33 1.84566 0.00001 0.00087 -0.00081 0.00010 1.84575 A34 2.01908 0.00219 0.00165 -0.00257 -0.00084 2.01824 A35 2.40690 -0.00222 -0.00065 0.00245 0.00190 2.40880 A36 2.27598 0.00055 0.00250 -0.00111 0.00140 2.27738 A37 1.90235 0.00001 -0.00121 0.00068 -0.00055 1.90180 A38 2.09700 -0.00066 -0.00132 0.00060 -0.00072 2.09628 A39 2.25324 0.00038 0.00105 -0.00068 0.00037 2.25362 A40 1.92241 0.00024 0.00027 -0.00001 0.00026 1.92267 A41 2.10685 -0.00063 -0.00130 0.00068 -0.00062 2.10623 A42 1.99725 -0.00005 -0.00065 0.00048 -0.00018 1.99707 A43 2.18607 0.00018 0.00069 -0.00031 0.00038 2.18645 A44 2.09983 -0.00013 -0.00004 -0.00015 -0.00019 2.09965 A45 2.04095 0.00011 0.00040 -0.00061 -0.00021 2.04074 A46 2.15702 -0.00025 -0.00057 0.00034 -0.00023 2.15679 A47 2.08483 0.00014 0.00019 0.00022 0.00041 2.08524 A48 2.00103 -0.00011 0.00086 -0.00422 -0.00345 1.99758 A49 2.09449 0.00003 0.00156 -0.00570 -0.00423 2.09026 A50 2.02044 0.00005 0.00166 -0.00565 -0.00409 2.01635 A51 1.98086 0.00014 -0.00006 0.00025 0.00019 1.98105 A52 1.85087 0.00037 0.00022 0.00010 0.00029 1.85117 A53 2.21885 -0.00069 -0.00112 0.00054 -0.00056 2.21829 A54 2.21292 0.00033 0.00094 -0.00065 0.00030 2.21321 A55 1.86924 0.00004 0.00415 -0.00156 0.00259 1.87183 A56 1.77395 -0.00089 -0.00248 0.00137 -0.00111 1.77284 A57 2.02569 0.00026 -0.00030 -0.00176 -0.00204 2.02365 A58 1.87127 -0.00041 -0.00021 0.00078 0.00055 1.87182 A59 1.88454 -0.00007 -0.00018 0.00070 0.00053 1.88507 A60 2.02785 0.00095 -0.00064 0.00046 -0.00018 2.02767 A61 1.72722 0.00110 0.00049 -0.00115 -0.00063 1.72659 A62 1.99304 -0.00008 -0.00196 0.00184 -0.00013 1.99291 A63 1.91923 -0.00057 0.00049 -0.00081 -0.00032 1.91891 A64 1.97133 -0.00064 0.00223 -0.00059 0.00162 1.97295 A65 1.93720 0.00009 0.00021 -0.00055 -0.00035 1.93685 A66 1.91000 0.00015 -0.00126 0.00102 -0.00024 1.90977 A67 2.00763 0.00049 -0.00303 -0.00097 -0.00399 2.00363 A68 1.61250 0.00153 0.00207 0.00063 0.00268 1.61518 A69 1.51150 -0.00027 0.00113 -0.00022 0.00093 1.51242 A70 1.46585 -0.00031 0.00004 -0.00195 -0.00194 1.46391 A71 1.71812 -0.00121 -0.00455 0.00233 -0.00218 1.71594 A72 2.07602 0.00052 0.00533 0.00316 0.00849 2.08452 A73 1.92140 0.00017 -0.00015 -0.00352 -0.00366 1.91774 A74 1.87420 -0.00041 -0.00065 -0.00179 -0.00246 1.87174 A75 1.80725 -0.00052 -0.00157 -0.00136 -0.00289 1.80436 A76 1.90727 0.00005 -0.00277 0.00301 0.00021 1.90748 A77 1.86809 0.00019 -0.00074 0.00035 -0.00041 1.86768 A78 2.00047 0.00034 0.00135 -0.00054 0.00081 2.00129 A79 1.83491 -0.00027 0.00122 -0.00059 0.00063 1.83553 A80 1.95812 -0.00019 -0.00298 0.00164 -0.00135 1.95677 A81 1.88264 -0.00007 0.00078 -0.00080 -0.00001 1.88263 A82 1.88244 0.00013 -0.00008 0.00015 0.00007 1.88251 A83 1.90179 0.00003 -0.00018 0.00005 -0.00014 1.90164 A84 2.01533 0.00045 0.00240 -0.00239 0.00001 2.01534 A85 1.72147 0.00025 0.00020 0.00115 0.00135 1.72282 A86 2.03376 -0.00048 -0.00244 0.00199 -0.00045 2.03331 A87 1.89265 -0.00017 0.00162 -0.00055 0.00108 1.89373 A88 1.87410 0.00012 0.00001 -0.00015 -0.00014 1.87395 A89 1.91678 -0.00019 -0.00174 -0.00004 -0.00177 1.91502 A90 1.88988 0.00019 0.00180 -0.00410 -0.00230 1.88758 A91 1.85351 0.00031 0.00013 0.00008 0.00020 1.85370 A92 1.73748 -0.00050 -0.00456 0.00255 -0.00201 1.73547 A93 2.13882 0.00035 -0.00368 0.00486 0.00119 2.14001 A94 1.96399 -0.00015 0.00131 -0.00015 0.00116 1.96515 A95 1.83583 -0.00035 0.00456 -0.00352 0.00104 1.83686 A96 2.06114 -0.00124 -0.00066 0.00035 -0.00032 2.06083 A97 1.94131 -0.00065 -0.00260 0.00155 -0.00105 1.94025 A98 1.86300 0.00056 0.00129 -0.00054 0.00075 1.86375 A99 1.93831 -0.00005 -0.00041 0.00038 -0.00003 1.93828 A100 1.90138 0.00011 0.00068 -0.00032 0.00036 1.90175 A101 1.89841 0.00034 0.00217 -0.00145 0.00072 1.89913 A102 1.92106 -0.00030 -0.00116 0.00040 -0.00077 1.92029 A103 2.05350 -0.00028 -0.00168 -0.00020 -0.00187 2.05163 A104 1.93204 0.00016 0.00031 -0.00020 0.00010 1.93215 A105 1.87066 0.00004 -0.00036 0.00038 0.00002 1.87068 A106 1.93788 -0.00004 0.00001 -0.00060 -0.00059 1.93729 A107 1.91592 -0.00016 0.00004 0.00001 0.00005 1.91597 A108 1.90609 0.00000 -0.00025 0.00019 -0.00006 1.90603 A109 1.90075 -0.00001 0.00027 0.00024 0.00050 1.90125 A110 3.22962 -0.00148 -0.00341 0.00211 -0.00125 3.22837 A111 3.18398 -0.00152 -0.00450 0.00038 -0.00412 3.17986 A112 2.87652 0.00039 -0.00054 0.00076 0.00021 2.87673 A113 3.05314 0.00063 0.00444 -0.00317 0.00128 3.05442 D1 0.21142 -0.00017 -0.02246 -0.00587 -0.02834 0.18308 D2 2.58167 -0.00209 -0.02198 -0.00645 -0.02843 2.55324 D3 -1.83818 -0.00067 -0.02157 -0.00652 -0.02809 -1.86626 D4 -0.62322 0.00056 0.00910 -0.00314 0.00596 -0.61726 D5 -3.01799 -0.00030 0.00972 -0.00287 0.00685 -3.01114 D6 1.40544 0.00089 0.00852 -0.00300 0.00552 1.41096 D7 0.53242 0.00087 -0.01193 0.01803 0.00609 0.53851 D8 -1.54073 -0.00025 -0.01252 0.01636 0.00384 -1.53689 D9 2.68567 0.00150 -0.01165 0.01775 0.00611 2.69177 D10 3.04613 -0.00137 0.02061 -0.00481 0.01580 3.06193 D11 -1.18388 -0.00092 0.02174 -0.00537 0.01638 -1.16750 D12 0.85822 -0.00118 0.02795 -0.00893 0.01902 0.87724 D13 -1.08372 -0.00072 0.01921 -0.00512 0.01408 -1.06963 D14 0.96946 -0.00028 0.02034 -0.00568 0.01466 0.98413 D15 3.01157 -0.00053 0.02655 -0.00924 0.01730 3.02886 D16 0.96563 0.00001 0.02121 -0.00320 0.01801 0.98363 D17 3.01880 0.00045 0.02234 -0.00376 0.01859 3.03739 D18 -1.22228 0.00020 0.02855 -0.00732 0.02122 -1.20106 D19 2.49604 -0.00344 -0.00210 -0.00283 -0.00493 2.49111 D20 -1.73522 -0.00146 -0.00336 -0.00152 -0.00487 -1.74009 D21 0.30280 -0.00052 -0.00805 0.00104 -0.00698 0.29582 D22 -0.84381 0.00021 -0.00138 0.00399 0.00263 -0.84119 D23 -2.80390 0.00102 -0.00154 0.00311 0.00158 -2.80233 D24 1.26207 0.00032 0.00135 0.00258 0.00393 1.26599 D25 -3.00028 -0.00007 0.00441 0.00040 0.00483 -2.99545 D26 1.32282 0.00074 0.00425 -0.00048 0.00378 1.32660 D27 -0.89440 0.00004 0.00713 -0.00101 0.00613 -0.88827 D28 1.28870 -0.00007 0.00387 0.00090 0.00477 1.29347 D29 -0.67138 0.00074 0.00371 0.00002 0.00372 -0.66766 D30 -2.88860 0.00004 0.00659 -0.00051 0.00607 -2.88253 D31 2.41585 -0.00120 0.00886 0.00059 0.00945 2.42530 D32 -1.84567 -0.00198 0.01128 -0.00232 0.00897 -1.83670 D33 0.19429 0.00015 0.00962 -0.00153 0.00810 0.20239 D34 0.51670 -0.00255 -0.01240 0.00562 -0.00675 0.50996 D35 -3.00085 -0.00159 0.00384 0.00098 0.00481 -2.99604 D36 2.58027 -0.00212 -0.01078 0.00508 -0.00568 2.57459 D37 -0.93729 -0.00116 0.00546 0.00044 0.00588 -0.93141 D38 -1.49758 -0.00270 -0.01076 0.00358 -0.00717 -1.50474 D39 1.26805 -0.00174 0.00549 -0.00106 0.00439 1.27245 D40 -0.60195 -0.00013 -0.00778 0.00204 -0.00574 -0.60769 D41 -2.70050 -0.00001 -0.00984 0.00263 -0.00721 -2.70771 D42 1.42797 0.00030 -0.00713 0.00057 -0.00655 1.42142 D43 -2.75587 -0.00051 -0.00690 -0.00059 -0.00750 -2.76336 D44 1.42877 -0.00038 -0.00896 0.00000 -0.00896 1.41981 D45 -0.72594 -0.00008 -0.00625 -0.00206 -0.00831 -0.73425 D46 1.42732 -0.00092 -0.00745 0.00300 -0.00445 1.42287 D47 -0.67123 -0.00080 -0.00951 0.00359 -0.00592 -0.67715 D48 -2.82594 -0.00049 -0.00680 0.00154 -0.00526 -2.83120 D49 -0.27021 0.00019 0.00899 -0.00149 0.00760 -0.26261 D50 2.83386 0.00125 0.01184 -0.00300 0.00895 2.84280 D51 -3.11023 -0.00041 -0.00498 0.00325 -0.00173 -3.11196 D52 -0.00616 0.00065 -0.00213 0.00174 -0.00039 -0.00655 D53 -2.82879 -0.00094 -0.01205 0.00252 -0.00944 -2.83823 D54 0.34648 -0.00117 -0.01337 0.00281 -0.01049 0.33598 D55 -0.02171 0.00018 0.00204 -0.00098 0.00106 -0.02065 D56 -3.12963 -0.00005 0.00072 -0.00069 0.00001 -3.12962 D57 0.03146 -0.00120 0.00128 -0.00173 -0.00046 0.03101 D58 -2.97687 -0.00089 -0.01088 0.00336 -0.00744 -2.98431 D59 3.13470 -0.00010 0.00424 -0.00333 0.00092 3.13562 D60 0.12636 0.00021 -0.00792 0.00176 -0.00606 0.12030 D61 2.95963 0.00037 -0.00035 0.00257 0.00223 2.96186 D62 -0.04459 0.00128 0.00010 0.00104 0.00115 -0.04344 D63 -0.36154 0.00058 0.01628 -0.00504 0.01125 -0.35029 D64 2.91743 0.00150 0.01673 -0.00658 0.01017 2.92759 D65 0.94927 -0.00109 -0.00279 0.00154 -0.00123 0.94804 D66 -2.28829 -0.00009 0.00263 -0.00157 0.00108 -2.28720 D67 -2.00039 -0.00112 -0.02050 0.00950 -0.01096 -2.01135 D68 1.04524 -0.00012 -0.01508 0.00639 -0.00865 1.03659 D69 -1.99154 -0.00010 -0.00615 0.00716 0.00102 -1.99052 D70 -0.05011 0.00009 -0.00356 0.00666 0.00312 -0.04699 D71 1.94557 0.00032 -0.00592 0.00813 0.00223 1.94779 D72 1.28420 -0.00103 -0.02944 0.01818 -0.01131 1.27289 D73 -3.05756 -0.00084 -0.02685 0.01768 -0.00921 -3.06677 D74 -1.06189 -0.00061 -0.02922 0.01916 -0.01010 -1.07199 D75 -0.03734 0.00073 0.00070 -0.00022 0.00048 -0.03687 D76 -3.13899 0.00081 0.00003 0.00006 0.00009 -3.13890 D77 2.95395 -0.00021 0.00026 0.00144 0.00169 2.95564 D78 -0.14770 -0.00013 -0.00041 0.00172 0.00131 -0.14639 D79 0.04120 -0.00090 -0.00137 0.00000 -0.00138 0.03983 D80 -3.13391 -0.00069 -0.00010 -0.00026 -0.00035 -3.13426 D81 -2.97951 -0.00020 -0.00133 -0.00119 -0.00252 -2.98203 D82 0.12857 0.00001 -0.00006 -0.00145 -0.00149 0.12708 D83 -3.06470 0.00010 0.00120 0.00093 0.00213 -3.06257 D84 0.08567 0.00020 0.00097 -0.00149 -0.00052 0.08515 D85 0.11295 0.00015 0.00055 0.00121 0.00176 0.11471 D86 -3.01987 0.00025 0.00031 -0.00120 -0.00089 -3.02076 D87 -3.09228 -0.00012 -0.00165 0.00278 0.00114 -3.09114 D88 0.01937 -0.00005 -0.00080 0.00062 -0.00019 0.01918 D89 0.05857 -0.00001 -0.00189 0.00023 -0.00166 0.05691 D90 -3.11297 0.00006 -0.00105 -0.00193 -0.00298 -3.11595 D91 -2.98542 -0.00001 -0.00323 0.00896 0.00571 -2.97972 D92 -0.45801 -0.00005 0.00386 -0.01844 -0.01456 -0.47257 D93 0.18482 -0.00007 -0.00402 0.01103 0.00698 0.19180 D94 2.71223 -0.00011 0.00307 -0.01638 -0.01328 2.69895 D95 -0.05817 -0.00010 0.00017 0.00001 0.00019 -0.05799 D96 3.05276 -0.00004 0.00104 -0.00222 -0.00118 3.05158 D97 3.08613 0.00037 0.00176 0.00010 0.00188 3.08801 D98 -0.01506 0.00009 0.00020 0.00043 0.00062 -0.01444 D99 0.76879 -0.00070 0.00143 -0.00110 0.00034 0.76913 D100 2.88330 -0.00042 0.00041 0.00011 0.00052 2.88382 D101 -1.24732 -0.00063 0.00056 0.00059 0.00114 -1.24618 D102 -1.18976 -0.00022 -0.00203 -0.00022 -0.00225 -1.19201 D103 0.92474 0.00005 -0.00306 0.00099 -0.00207 0.92267 D104 3.07731 -0.00016 -0.00291 0.00147 -0.00145 3.07586 D105 2.98461 -0.00045 -0.00123 -0.00201 -0.00324 2.98137 D106 -1.18408 -0.00017 -0.00226 -0.00079 -0.00305 -1.18713 D107 0.96849 -0.00038 -0.00211 -0.00032 -0.00243 0.96606 D108 -2.45906 -0.00065 0.09081 -0.04187 0.04895 -2.41011 D109 -0.36141 -0.00048 0.09587 -0.04452 0.05135 -0.31006 D110 1.74029 -0.00043 0.09504 -0.04268 0.05235 1.79264 D111 2.20465 0.00064 -0.09526 0.06026 -0.03500 2.16964 D112 -0.12206 -0.00016 -0.09197 0.05694 -0.03503 -0.15709 D113 -2.02437 0.00032 -0.09525 0.05978 -0.03547 -2.05984 D114 0.40605 -0.00010 0.00212 -0.01331 -0.01122 0.39482 D115 2.48586 -0.00028 0.00377 -0.01580 -0.01205 2.47381 D116 -1.76945 -0.00020 0.00245 -0.01825 -0.01583 -1.78528 D117 -3.00691 0.00044 0.00206 -0.01294 -0.01087 -3.01778 D118 -0.92709 0.00026 0.00372 -0.01543 -0.01170 -0.93879 D119 1.10078 0.00034 0.00239 -0.01789 -0.01548 1.08530 D120 -2.47379 -0.00015 -0.00691 -0.00500 -0.01189 -2.48568 D121 -0.43769 0.00002 -0.00298 -0.00758 -0.01054 -0.44823 D122 1.62183 0.00017 -0.00307 -0.00685 -0.00989 1.61194 D123 -0.43114 0.00001 -0.00346 -0.00871 -0.01219 -0.44333 D124 1.60496 0.00018 0.00047 -0.01129 -0.01084 1.59412 D125 -2.61870 0.00033 0.00039 -0.01057 -0.01019 -2.62889 D126 1.61190 -0.00037 -0.00617 -0.01160 -0.01776 1.59414 D127 -2.63518 -0.00020 -0.00224 -0.01418 -0.01642 -2.65160 D128 -0.57566 -0.00004 -0.00232 -0.01345 -0.01577 -0.59143 D129 -2.92843 0.00026 -0.00678 0.00635 -0.00043 -2.92886 D130 -0.86434 0.00019 -0.00423 0.00467 0.00043 -0.86391 D131 1.20017 -0.00004 -0.00529 0.00523 -0.00007 1.20010 D132 0.47823 -0.00013 -0.00623 0.00559 -0.00065 0.47759 D133 2.54233 -0.00020 -0.00369 0.00391 0.00021 2.54254 D134 -1.67635 -0.00043 -0.00474 0.00447 -0.00028 -1.67663 D135 -3.04799 0.00058 -0.00455 0.00624 0.00171 -3.04628 D136 -1.03634 0.00071 -0.00157 0.00534 0.00380 -1.03255 D137 1.01149 0.00043 -0.00455 0.00689 0.00235 1.01384 D138 0.18205 -0.00005 -0.00899 0.00942 0.00044 0.18249 D139 2.19370 0.00008 -0.00601 0.00852 0.00252 2.19622 D140 -2.04165 -0.00020 -0.00899 0.01007 0.00108 -2.04058 D141 -1.38603 0.00024 0.01760 -0.01624 0.00137 -1.38466 D142 0.61180 0.00013 0.01772 -0.01963 -0.00190 0.60990 D143 2.98073 0.00018 0.01784 -0.01624 0.00158 2.98232 D144 1.22459 0.00010 0.02581 -0.01367 0.01214 1.23673 D145 -2.98658 0.00021 0.02596 -0.01352 0.01245 -2.97413 D146 -0.89243 0.00015 0.02511 -0.01315 0.01197 -0.88047 D147 0.81181 0.00005 0.00683 -0.00102 0.00581 0.81762 D148 2.90087 -0.00003 0.00683 -0.00090 0.00594 2.90680 D149 -1.30833 -0.00004 0.00694 -0.00072 0.00622 -1.30211 Item Value Threshold Converged? Maximum Force 0.004280 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.140032 0.001800 NO RMS Displacement 0.025405 0.001200 NO Predicted change in Energy=-2.738734D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:33:28 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.103677 14.263425 -1.507154 2 8 0 21.034649 13.996703 -2.635728 3 8 0 20.165353 13.590693 -0.145463 4 8 0 20.105044 15.906386 -1.135132 5 6 0 20.737592 16.873806 -1.981439 6 1 0 20.699617 16.553926 -3.026795 7 1 0 21.790839 16.972556 -1.692411 8 6 0 20.100123 18.246640 -1.813569 9 1 0 20.679836 18.953754 -2.422397 10 8 0 18.710493 18.268831 -2.309324 11 6 0 17.911146 19.079419 -1.481639 12 1 0 17.228213 19.678742 -2.087192 13 7 0 17.044267 18.173079 -0.632556 14 6 0 17.459458 16.929758 -0.280331 15 1 0 18.291105 16.429589 -0.760571 16 7 0 16.763389 16.434939 0.732031 17 6 0 15.811446 17.392169 1.036996 18 6 0 14.678416 17.327618 1.895278 19 8 0 14.252744 16.372615 2.554470 20 7 0 13.989487 18.564118 1.887600 21 1 0 13.209740 18.613847 2.534557 22 6 0 14.299634 19.644724 1.086050 23 7 0 13.557501 20.779041 1.261910 24 1 0 13.712761 21.493563 0.562930 25 1 0 12.612093 20.710694 1.612295 26 7 0 15.277155 19.640922 0.206455 27 6 0 15.999984 18.499082 0.208884 28 6 0 19.939179 18.766178 -0.383289 29 1 0 19.494169 17.965532 0.202360 30 6 0 18.864976 19.846619 -0.567152 31 1 0 18.418374 20.169569 0.374747 32 1 0 19.270520 20.717201 -1.095691 33 8 0 21.113838 19.167802 0.256807 34 78 0 17.487012 14.683389 1.539526 35 7 0 19.364881 15.497507 1.857067 36 7 0 15.511075 13.940903 1.384688 37 7 0 18.471610 12.862816 1.839738 38 1 0 17.905418 12.028079 1.689638 39 1 0 19.181996 12.933166 1.055406 40 1 0 18.953800 12.747556 2.731840 41 1 0 15.343919 13.068069 1.885177 42 1 0 14.913355 14.670722 1.810676 43 1 0 15.226717 13.804435 0.413559 44 1 0 19.470873 16.550935 1.931547 45 1 0 19.745459 15.158269 2.742829 46 1 0 19.982924 15.144175 1.107179 47 15 0 21.239283 18.688187 1.887325 48 8 0 22.506820 17.920680 2.049388 49 8 0 19.877101 18.116395 2.269130 50 8 0 21.301507 20.162625 2.596792 51 6 0 22.543593 20.862535 2.582044 52 1 0 22.787302 21.216898 1.571114 53 1 0 22.427295 21.726492 3.243213 54 1 0 23.358546 20.224821 2.938514 55 8 0 18.519270 14.079252 -1.965239 56 6 0 18.165602 14.469189 -3.294668 57 1 0 18.883598 14.071894 -4.018201 58 1 0 17.170876 14.060639 -3.497573 59 1 0 18.127244 15.563349 -3.386992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0994193 0.0945889 0.0696728 Leave Link 202 at Mon Dec 8 20:33:28 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4933.0966204466 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:33:28 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54257. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.66D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:33:29 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:33:29 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.008132 -0.004005 0.041298 Rot= 1.000000 0.000109 -0.000522 -0.000119 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30759435850 Leave Link 401 at Mon Dec 8 20:33:31 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51623149315 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51623149315 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.264 Goal= None Shift= 0.000 GapD= 1.264 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.34D-04 MaxDP=9.11D-03 OVMax= 9.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2465.51915536823 Delta-E= -0.002923875080 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51915536823 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.633D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.632D-01 0.106D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=8.50D-04 DE=-2.92D-03 OVMax= 1.49D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 1.07D+00 E= -2465.51915964345 Delta-E= -0.000004275225 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51915964345 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: -0.464D-01 0.625D+00 0.421D+00 Coeff-En: 0.000D+00 0.455D+00 0.545D+00 Coeff: -0.210D-01 0.532D+00 0.489D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=7.35D-04 DE=-4.28D-06 OVMax= 1.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.92D-06 CP: 1.00D+00 1.08D+00 3.53D-01 E= -2465.51918817999 Delta-E= -0.000028536540 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51918817999 IErMin= 4 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 2.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.156D+00 0.303D+00 0.555D+00 Coeff: -0.133D-01 0.156D+00 0.303D+00 0.555D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=2.24D-04 DE=-2.85D-05 OVMax= 4.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.08D+00 5.08D-01 6.61D-01 E= -2465.51919339943 Delta-E= -0.000005219441 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51919339943 IErMin= 5 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 6.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.444D-01 0.143D+00 0.314D+00 0.503D+00 Coeff: -0.424D-02 0.444D-01 0.143D+00 0.314D+00 0.503D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=8.01D-05 DE=-5.22D-06 OVMax= 1.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 1.00D+00 1.08D+00 5.16D-01 7.06D-01 6.18D-01 E= -2465.51919356828 Delta-E= -0.000000168846 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51919356828 IErMin= 6 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-03 0.257D-02 0.428D-01 0.113D+00 0.316D+00 0.527D+00 Coeff: -0.586D-03 0.257D-02 0.428D-01 0.113D+00 0.316D+00 0.527D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=3.76D-05 DE=-1.69D-07 OVMax= 6.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.08D+00 5.18D-01 7.12D-01 7.01D-01 CP: 5.15D-01 E= -2465.51919359698 Delta-E= -0.000000028705 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51919359698 IErMin= 7 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.451D-02 0.880D-02 0.315D-01 0.137D+00 0.336D+00 Coeff-Com: 0.491D+00 Coeff: 0.165D-03-0.451D-02 0.880D-02 0.315D-01 0.137D+00 0.336D+00 Coeff: 0.491D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.10D-05 DE=-2.87D-08 OVMax= 2.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.08D+00 5.18D-01 7.15D-01 6.95D-01 CP: 6.19D-01 5.56D-01 E= -2465.51919360151 Delta-E= -0.000000004523 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51919360151 IErMin= 8 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 5.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.295D-02 0.156D-02 0.892D-02 0.533D-01 0.152D+00 Coeff-Com: 0.285D+00 0.503D+00 Coeff: 0.145D-03-0.295D-02 0.156D-02 0.892D-02 0.533D-01 0.152D+00 Coeff: 0.285D+00 0.503D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=2.06D-06 DE=-4.52D-09 OVMax= 3.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.08D+00 5.18D-01 7.15D-01 7.01D-01 CP: 6.17D-01 6.05D-01 6.59D-01 E= -2465.51919360175 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51919360175 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-04-0.114D-02-0.127D-03 0.138D-02 0.138D-01 0.457D-01 Coeff-Com: 0.101D+00 0.279D+00 0.559D+00 Coeff: 0.622D-04-0.114D-02-0.127D-03 0.138D-02 0.138D-01 0.457D-01 Coeff: 0.101D+00 0.279D+00 0.559D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=8.88D-07 DE=-2.42D-10 OVMax= 1.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.08D+00 5.18D-01 7.15D-01 7.01D-01 CP: 6.21D-01 6.12D-01 7.13D-01 7.72D-01 E= -2465.51919360180 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51919360180 IErMin=10 ErrMin= 5.70D-08 ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.150D-03-0.280D-03-0.572D-03-0.636D-03 0.149D-02 Coeff-Com: 0.106D-01 0.712D-01 0.295D+00 0.623D+00 Coeff: 0.112D-04-0.150D-03-0.280D-03-0.572D-03-0.636D-03 0.149D-02 Coeff: 0.106D-01 0.712D-01 0.295D+00 0.623D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=3.83D-07 DE=-5.46D-11 OVMax= 5.26D-07 SCF Done: E(RB3LYP) = -2465.51919360 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0386 KE= 2.373861147478D+03 PE=-1.563602466776D+04 EE= 5.863547706236D+03 Leave Link 502 at Mon Dec 8 20:34:02 2025, MaxMem= 4026531840 cpu: 759.9 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:34:02 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54257. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:34:03 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:34:03 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:34:13 2025, MaxMem= 4026531840 cpu: 252.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.14131123D+00 1.14252809D-01 7.35655639D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000798191 0.000662014 0.000520974 2 8 0.000105292 0.000148686 -0.000043616 3 8 0.001274320 0.000271021 0.000536282 4 8 -0.000665868 -0.000186309 -0.001183362 5 6 -0.000357366 -0.000580058 0.000795776 6 1 -0.000030451 -0.000107161 -0.000047409 7 1 0.000066652 0.000112470 -0.000266420 8 6 -0.000652210 0.000717511 -0.000901682 9 1 0.000348748 0.000112133 0.000075855 10 8 0.001765600 0.000246873 0.000022458 11 6 -0.001562171 -0.000726513 -0.000295073 12 1 0.000114558 0.000041146 0.000041839 13 7 0.000052779 0.001595506 0.000980362 14 6 0.000413581 -0.000441554 -0.000482514 15 1 -0.000420054 -0.000122543 0.000223218 16 7 0.001253767 0.001216736 -0.002250237 17 6 -0.000136863 -0.001082451 0.001304594 18 6 -0.000122887 -0.000314674 0.000007550 19 8 -0.000071868 0.000460756 -0.000108658 20 7 0.000028240 -0.000068940 -0.000065254 21 1 0.000069047 0.000075150 0.000054060 22 6 -0.000343743 0.000859593 0.000208467 23 7 -0.000016397 -0.000600254 -0.000178693 24 1 0.000143697 -0.000054113 0.000133567 25 1 0.000114360 0.000021245 -0.000065375 26 7 0.000050991 -0.000042063 -0.000227265 27 6 -0.000229849 -0.000763674 0.000125878 28 6 0.000780689 0.000876711 0.001466081 29 1 0.000229035 0.000490752 -0.000375553 30 6 -0.000174807 -0.000806004 -0.001259643 31 1 -0.000354358 0.000096796 0.000059949 32 1 0.000045829 0.000071380 0.000240366 33 8 -0.000343908 -0.001347090 -0.000571423 34 78 -0.000138880 -0.000165422 0.001121619 35 7 0.001064757 -0.001816643 -0.001456030 36 7 -0.000191993 -0.000587012 0.000192220 37 7 -0.001691368 -0.000164793 -0.000164536 38 1 0.000080000 -0.000040007 0.000178652 39 1 0.000171320 -0.000136784 -0.000155570 40 1 0.000129925 0.000269970 0.000218110 41 1 -0.000041023 0.000065346 -0.000192143 42 1 0.000234431 -0.000125586 -0.000018308 43 1 0.000080386 0.000069969 -0.000039992 44 1 -0.000175718 0.000554501 0.000218302 45 1 0.000106230 0.000012373 0.000037265 46 1 -0.000684568 -0.000009723 0.000498152 47 15 0.001640258 0.000431464 -0.000064331 48 8 -0.000392473 0.000333445 0.000568360 49 8 -0.000061440 0.000688757 0.000695956 50 8 -0.000548537 -0.000165844 0.000031057 51 6 0.000343022 0.000034907 -0.000482317 52 1 -0.000444939 -0.000128243 0.000162509 53 1 0.000268462 0.000014748 0.000159439 54 1 -0.000057325 -0.000009556 0.000139911 55 8 -0.000474112 0.000331794 0.000043317 56 6 0.000281265 -0.000138623 -0.000041153 57 1 -0.000066316 -0.000016625 -0.000093981 58 1 0.000002655 -0.000028104 -0.000040666 59 1 -0.000010211 -0.000107387 0.000009060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250237 RMS 0.000580707 Leave Link 716 at Mon Dec 8 20:34:14 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 0.005169116 RMS 0.000914346 Search for a local minimum. Step number 117 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91435D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 DE= -5.67D-05 DEPred=-2.74D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.4362D+00 4.5700D-01 Trust test= 2.07D+00 RLast= 1.52D-01 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 ITU= 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 Eigenvalues --- 0.00057 0.00115 0.00139 0.00238 0.00283 Eigenvalues --- 0.00324 0.00514 0.00697 0.00849 0.01047 Eigenvalues --- 0.01183 0.01425 0.01442 0.01636 0.01685 Eigenvalues --- 0.01779 0.01915 0.01987 0.02075 0.02124 Eigenvalues --- 0.02254 0.02401 0.02599 0.02743 0.02952 Eigenvalues --- 0.03100 0.03293 0.03427 0.03562 0.03608 Eigenvalues --- 0.03859 0.03896 0.04149 0.04388 0.04584 Eigenvalues --- 0.05007 0.05141 0.05249 0.05674 0.06005 Eigenvalues --- 0.06062 0.06203 0.06441 0.06614 0.06972 Eigenvalues --- 0.07027 0.07609 0.07914 0.08875 0.09201 Eigenvalues --- 0.09871 0.09933 0.10277 0.10456 0.11000 Eigenvalues --- 0.11560 0.11691 0.11892 0.12024 0.12434 Eigenvalues --- 0.13008 0.13599 0.14337 0.14725 0.14950 Eigenvalues --- 0.15219 0.15354 0.15714 0.15748 0.15816 Eigenvalues --- 0.15889 0.15896 0.15946 0.15995 0.16016 Eigenvalues --- 0.16083 0.16138 0.16227 0.16459 0.16497 Eigenvalues --- 0.16759 0.16961 0.17055 0.17549 0.17963 Eigenvalues --- 0.18250 0.19049 0.19550 0.20181 0.20710 Eigenvalues --- 0.21821 0.21972 0.22513 0.22710 0.23564 Eigenvalues --- 0.24129 0.24210 0.24756 0.24930 0.24981 Eigenvalues --- 0.25145 0.25431 0.26421 0.26806 0.27122 Eigenvalues --- 0.27698 0.28310 0.29398 0.30303 0.30918 Eigenvalues --- 0.32464 0.32741 0.33190 0.33664 0.34095 Eigenvalues --- 0.34162 0.34182 0.34307 0.34330 0.34360 Eigenvalues --- 0.34447 0.34466 0.34544 0.34635 0.34720 Eigenvalues --- 0.35075 0.35227 0.35374 0.35769 0.36332 Eigenvalues --- 0.36733 0.36951 0.38771 0.40807 0.41592 Eigenvalues --- 0.41883 0.42581 0.42991 0.43201 0.43266 Eigenvalues --- 0.43473 0.43504 0.43725 0.43851 0.43972 Eigenvalues --- 0.44304 0.44396 0.45650 0.46701 0.47068 Eigenvalues --- 0.48133 0.49610 0.51055 0.51552 0.52057 Eigenvalues --- 0.55113 0.56272 0.60483 0.60809 0.63138 Eigenvalues --- 0.65249 0.66790 0.69400 0.73912 0.77319 Eigenvalues --- 0.85414 0.95872 1.43885 2.06359 6.03114 Eigenvalues --- 16.18579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.84057396D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.67D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2653228957D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.04D-07 Info= 0 Equed=N FErr= 3.92D-09 BErr= 4.83D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.21D-07 Info= 0 Equed=N FErr= 3.18D-09 BErr= 5.89D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.01D-06 Info= 0 Equed=N FErr= 3.58D-10 BErr= 5.89D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.82D-06 Info= 0 Equed=N FErr= 2.79D-10 BErr= 8.57D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.25D-06 Info= 0 Equed=N FErr= 6.48D-11 BErr= 9.27D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22979 1.02149 -0.82051 -0.36966 0.14445 RFO-DIIS coefs: -0.20556 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08045846 RMS(Int)= 0.00246388 Iteration 2 RMS(Cart)= 0.00644302 RMS(Int)= 0.00009554 Iteration 3 RMS(Cart)= 0.00003118 RMS(Int)= 0.00009498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009498 ITry= 1 IFail=0 DXMaxC= 5.80D-01 DCOld= 1.00D+10 DXMaxT= 8.54D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81025 0.00007 -0.00024 0.00002 -0.00022 2.81003 R2 2.87249 0.00041 0.00061 0.00017 0.00078 2.87328 R3 3.18335 -0.00130 0.00305 -0.00048 0.00257 3.18592 R4 3.13610 0.00029 -0.00255 0.00016 -0.00239 3.13371 R5 2.70716 -0.00066 0.00176 -0.00071 0.00105 2.70821 R6 2.06710 0.00008 -0.00019 -0.00005 -0.00025 2.06685 R7 2.07235 0.00000 -0.00026 0.00018 -0.00008 2.07227 R8 2.87786 -0.00064 -0.00068 -0.00005 -0.00073 2.87713 R9 2.07590 0.00021 -0.00092 0.00022 -0.00070 2.07520 R10 2.78844 0.00031 0.00344 -0.00106 0.00238 2.79082 R11 2.89167 0.00064 -0.00531 0.00083 -0.00447 2.88720 R12 2.65980 0.00054 -0.00435 0.00062 -0.00374 2.65606 R13 2.06342 -0.00007 0.00040 -0.00011 0.00028 2.06371 R14 2.86209 0.00101 0.00583 -0.00027 0.00556 2.86765 R15 2.88743 0.00049 -0.00153 0.00006 -0.00147 2.88596 R16 2.56495 0.00203 -0.00101 0.00016 -0.00085 2.56409 R17 2.60811 -0.00027 -0.00021 -0.00011 -0.00033 2.60778 R18 2.04618 -0.00037 0.00109 -0.00021 0.00088 2.04706 R19 2.50290 0.00061 0.00355 -0.00045 0.00311 2.50600 R20 2.61540 -0.00003 -0.00107 0.00003 -0.00104 2.61436 R21 3.89284 0.00159 -0.00171 0.00075 -0.00095 3.89188 R22 2.68884 0.00028 0.00028 0.00007 0.00035 2.68919 R23 2.63654 -0.00019 -0.00206 0.00043 -0.00163 2.63491 R24 2.33575 -0.00039 -0.00005 -0.00019 -0.00025 2.33551 R25 2.67489 0.00002 -0.00088 0.00030 -0.00058 2.67431 R26 1.91696 -0.00001 0.00009 -0.00002 0.00008 1.91704 R27 2.60918 -0.00017 -0.00005 0.00001 -0.00004 2.60914 R28 2.58303 -0.00067 0.00454 -0.00086 0.00368 2.58671 R29 2.48501 -0.00010 -0.00094 0.00016 -0.00079 2.48422 R30 1.91154 -0.00011 0.00107 -0.00016 0.00092 1.91246 R31 1.90969 -0.00013 0.00142 -0.00022 0.00120 1.91089 R32 2.55378 0.00010 0.00061 -0.00007 0.00054 2.55432 R33 2.05455 -0.00066 -0.00011 -0.00021 -0.00032 2.05424 R34 2.90002 -0.00138 0.00189 -0.00039 0.00150 2.90151 R35 2.63943 0.00059 0.00136 -0.00108 0.00028 2.63971 R36 2.06225 0.00023 -0.00123 0.00025 -0.00098 2.06127 R37 2.07158 -0.00004 0.00006 0.00002 0.00009 2.07167 R38 3.22050 0.00088 0.00092 0.00107 0.00199 3.22250 R39 3.91407 -0.00032 -0.00349 0.00045 -0.00304 3.91103 R40 3.99961 0.00013 0.00057 0.00024 0.00081 4.00042 R41 3.95222 -0.00057 0.00521 -0.00135 0.00387 3.95608 R42 2.00569 0.00055 -0.00018 0.00017 -0.00001 2.00568 R43 1.93131 0.00007 0.00010 0.00003 0.00013 1.93144 R44 1.95397 -0.00077 0.00248 -0.00076 0.00171 1.95569 R45 1.92740 -0.00014 0.00023 -0.00011 0.00012 1.92752 R46 1.95600 -0.00023 0.00014 -0.00021 -0.00007 1.95593 R47 1.92953 0.00001 -0.00001 -0.00002 -0.00003 1.92950 R48 1.92705 -0.00004 0.00004 -0.00006 -0.00002 1.92703 R49 2.00416 0.00022 -0.00109 -0.00016 -0.00125 2.00291 R50 1.92867 0.00022 -0.00049 0.00023 -0.00026 1.92840 R51 2.81688 -0.00044 -0.00197 -0.00039 -0.00236 2.81453 R52 2.88347 -0.00003 -0.00030 -0.00012 -0.00042 2.88305 R53 3.09430 -0.00024 0.00223 0.00001 0.00223 3.09653 R54 2.69435 0.00005 -0.00143 0.00046 -0.00097 2.69338 R55 2.07607 -0.00029 0.00104 -0.00042 0.00062 2.07669 R56 2.06758 0.00008 -0.00017 0.00020 0.00004 2.06762 R57 2.06828 0.00001 -0.00008 0.00004 -0.00004 2.06823 R58 2.70205 0.00003 0.00028 -0.00005 0.00023 2.70228 R59 2.06738 0.00002 -0.00000 0.00002 0.00001 2.06740 R60 2.06799 0.00002 -0.00011 -0.00002 -0.00013 2.06786 R61 2.07628 -0.00011 0.00019 -0.00004 0.00015 2.07642 A1 2.18347 -0.00046 -0.00027 -0.00010 -0.00037 2.18309 A2 1.91986 -0.00028 0.00052 -0.00042 0.00009 1.91995 A3 1.94797 0.00010 0.00107 0.00004 0.00111 1.94908 A4 1.80676 -0.00120 -0.00147 0.00050 -0.00097 1.80579 A5 1.80996 0.00133 -0.00003 0.00034 0.00031 1.81027 A6 1.74160 0.00075 0.00013 -0.00041 -0.00027 1.74132 A7 2.12766 0.00200 -0.00475 0.00043 -0.00431 2.12334 A8 1.93024 0.00085 0.00305 -0.00034 0.00271 1.93295 A9 1.90624 0.00007 -0.00063 0.00025 -0.00038 1.90586 A10 1.93779 -0.00141 -0.00618 0.00123 -0.00495 1.93284 A11 1.88762 -0.00018 0.00066 -0.00060 0.00005 1.88767 A12 1.93310 0.00091 0.00092 0.00057 0.00149 1.93458 A13 1.86690 -0.00025 0.00232 -0.00119 0.00111 1.86802 A14 1.87368 0.00084 0.00501 -0.00078 0.00424 1.87792 A15 1.95059 0.00071 -0.00194 0.00060 -0.00138 1.94921 A16 2.04106 -0.00172 -0.00556 -0.00051 -0.00609 2.03497 A17 1.87664 -0.00093 -0.00320 0.00092 -0.00227 1.87437 A18 1.93370 0.00011 0.00874 -0.00079 0.00795 1.94165 A19 1.78224 0.00099 -0.00336 0.00077 -0.00261 1.77963 A20 1.92403 -0.00011 0.00040 -0.00023 0.00018 1.92421 A21 1.92323 0.00147 0.00147 -0.00033 0.00112 1.92434 A22 1.88609 -0.00111 -0.00132 0.00067 -0.00066 1.88543 A23 1.86146 -0.00110 0.00371 -0.00030 0.00341 1.86487 A24 1.85603 -0.00171 -0.00534 0.00045 -0.00489 1.85113 A25 2.03393 -0.00187 0.00096 -0.00053 0.00041 2.03434 A26 1.89889 0.00441 0.00034 0.00015 0.00048 1.89937 A27 2.11596 0.00303 0.00514 0.00009 0.00516 2.12113 A28 2.25689 -0.00216 -0.01008 0.00062 -0.00943 2.24746 A29 1.86462 -0.00053 0.00016 -0.00014 -0.00001 1.86461 A30 2.14478 0.00042 -0.00288 0.00086 -0.00204 2.14274 A31 1.96039 -0.00022 -0.00003 0.00003 0.00002 1.96041 A32 2.17740 -0.00016 0.00275 -0.00087 0.00186 2.17926 A33 1.84575 -0.00008 -0.00187 0.00036 -0.00155 1.84421 A34 2.01824 0.00355 -0.00513 0.00101 -0.00419 2.01405 A35 2.40880 -0.00348 0.00399 -0.00119 0.00268 2.41148 A36 2.27738 0.00001 -0.00362 0.00090 -0.00274 2.27464 A37 1.90180 0.00033 0.00193 -0.00046 0.00149 1.90329 A38 2.09628 -0.00046 0.00195 -0.00048 0.00147 2.09775 A39 2.25362 0.00023 -0.00189 0.00049 -0.00139 2.25222 A40 1.92267 0.00022 -0.00020 -0.00001 -0.00021 1.92247 A41 2.10623 -0.00045 0.00205 -0.00047 0.00158 2.10782 A42 1.99707 -0.00000 0.00119 -0.00032 0.00087 1.99794 A43 2.18645 0.00008 -0.00113 0.00036 -0.00077 2.18568 A44 2.09965 -0.00008 -0.00004 -0.00004 -0.00009 2.09956 A45 2.04074 0.00010 -0.00129 0.00033 -0.00096 2.03978 A46 2.15679 -0.00025 0.00110 -0.00032 0.00077 2.15756 A47 2.08524 0.00015 0.00009 0.00001 0.00010 2.08534 A48 1.99758 -0.00008 -0.00710 0.00118 -0.00674 1.99085 A49 2.09026 0.00007 -0.00995 0.00163 -0.00912 2.08114 A50 2.01635 0.00006 -0.00969 0.00161 -0.00911 2.00724 A51 1.98105 0.00017 0.00038 -0.00006 0.00032 1.98137 A52 1.85117 0.00057 -0.00015 0.00022 0.00007 1.85124 A53 2.21829 -0.00078 0.00191 -0.00068 0.00123 2.21952 A54 2.21321 0.00021 -0.00181 0.00048 -0.00134 2.21188 A55 1.87183 0.00050 -0.00576 0.00042 -0.00533 1.86650 A56 1.77284 -0.00099 0.00373 -0.00029 0.00345 1.77629 A57 2.02365 -0.00014 -0.00127 -0.00139 -0.00267 2.02097 A58 1.87182 -0.00052 0.00108 -0.00013 0.00096 1.87277 A59 1.88507 0.00029 0.00150 -0.00012 0.00136 1.88643 A60 2.02767 0.00078 0.00032 0.00153 0.00186 2.02953 A61 1.72659 0.00180 -0.00215 -0.00004 -0.00220 1.72439 A62 1.99291 -0.00024 0.00472 -0.00093 0.00378 1.99669 A63 1.91891 -0.00085 -0.00145 0.00011 -0.00135 1.91756 A64 1.97295 -0.00058 -0.00293 0.00085 -0.00207 1.97088 A65 1.93685 -0.00036 -0.00147 0.00048 -0.00100 1.93585 A66 1.90977 0.00028 0.00272 -0.00040 0.00231 1.91208 A67 2.00363 0.00517 -0.00056 0.00149 0.00093 2.00456 A68 1.61518 0.00189 -0.00081 0.00017 -0.00064 1.61454 A69 1.51242 -0.00070 -0.00154 0.00064 -0.00094 1.51149 A70 1.46391 -0.00048 -0.00286 0.00051 -0.00229 1.46162 A71 1.71594 -0.00094 0.00731 -0.00171 0.00556 1.72150 A72 2.08452 -0.00026 0.00061 0.00047 0.00105 2.08557 A73 1.91774 0.00022 -0.00447 -0.00010 -0.00456 1.91318 A74 1.87174 -0.00034 -0.00179 0.00036 -0.00145 1.87029 A75 1.80436 -0.00010 -0.00036 -0.00066 -0.00102 1.80334 A76 1.90748 0.00035 0.00512 0.00077 0.00584 1.91333 A77 1.86768 0.00020 0.00108 -0.00106 0.00003 1.86771 A78 2.00129 0.00026 -0.00193 0.00115 -0.00079 2.00050 A79 1.83553 -0.00025 -0.00147 -0.00030 -0.00178 1.83375 A80 1.95677 -0.00012 0.00448 -0.00118 0.00331 1.96008 A81 1.88263 -0.00004 -0.00200 0.00045 -0.00157 1.88106 A82 1.88251 0.00012 0.00040 0.00004 0.00045 1.88296 A83 1.90164 0.00001 0.00032 -0.00015 0.00016 1.90181 A84 2.01534 0.00046 -0.00559 0.00126 -0.00433 2.01101 A85 1.72282 0.00012 -0.00005 0.00121 0.00115 1.72397 A86 2.03331 -0.00048 0.00593 -0.00188 0.00405 2.03736 A87 1.89373 -0.00016 -0.00203 0.00083 -0.00121 1.89252 A88 1.87395 0.00015 -0.00031 0.00004 -0.00027 1.87368 A89 1.91502 -0.00011 0.00194 -0.00135 0.00057 1.91559 A90 1.88758 0.00090 -0.00733 0.00004 -0.00729 1.88030 A91 1.85370 0.00095 0.00023 0.00079 0.00103 1.85474 A92 1.73547 -0.00063 0.00728 -0.00101 0.00628 1.74175 A93 2.14001 0.00019 0.00895 0.00029 0.00924 2.14925 A94 1.96515 -0.00046 -0.00124 0.00025 -0.00098 1.96418 A95 1.83686 -0.00103 -0.00778 -0.00060 -0.00837 1.82849 A96 2.06083 -0.00098 0.00160 -0.00105 0.00055 2.06138 A97 1.94025 -0.00056 0.00478 -0.00177 0.00301 1.94326 A98 1.86375 0.00042 -0.00255 0.00150 -0.00105 1.86269 A99 1.93828 -0.00006 0.00081 -0.00020 0.00061 1.93889 A100 1.90175 0.00010 -0.00108 0.00045 -0.00063 1.90111 A101 1.89913 0.00031 -0.00403 0.00129 -0.00275 1.89638 A102 1.92029 -0.00020 0.00215 -0.00129 0.00087 1.92116 A103 2.05163 -0.00028 0.00185 -0.00081 0.00104 2.05267 A104 1.93215 0.00014 -0.00063 0.00024 -0.00038 1.93176 A105 1.87068 -0.00000 0.00104 -0.00039 0.00065 1.87133 A106 1.93729 -0.00001 -0.00124 0.00038 -0.00085 1.93643 A107 1.91597 -0.00010 -0.00007 0.00003 -0.00003 1.91593 A108 1.90603 -0.00002 0.00070 -0.00018 0.00052 1.90654 A109 1.90125 -0.00002 0.00020 -0.00009 0.00011 1.90135 A110 3.22837 -0.00164 0.00576 -0.00107 0.00462 3.23299 A111 3.17986 -0.00142 0.00445 -0.00120 0.00327 3.18313 A112 2.87673 0.00045 0.00134 -0.00022 0.00111 2.87785 A113 3.05442 0.00049 -0.00768 0.00138 -0.00629 3.04812 D1 0.18308 -0.00023 0.01096 -0.00465 0.00632 0.18940 D2 2.55324 -0.00194 0.00985 -0.00469 0.00516 2.55840 D3 -1.86626 -0.00061 0.00948 -0.00433 0.00516 -1.86111 D4 -0.61726 0.00042 -0.00750 0.00272 -0.00478 -0.62203 D5 -3.01114 -0.00017 -0.00795 0.00253 -0.00542 -3.01655 D6 1.41096 0.00053 -0.00642 0.00204 -0.00438 1.40657 D7 0.53851 0.00044 0.02636 0.00220 0.02856 0.56707 D8 -1.53689 0.00010 0.02410 0.00298 0.02709 -1.50980 D9 2.69177 0.00121 0.02535 0.00355 0.02889 2.72067 D10 3.06193 -0.00104 -0.01969 0.00085 -0.01884 3.04309 D11 -1.16750 -0.00125 -0.02158 0.00182 -0.01977 -1.18727 D12 0.87724 -0.00061 -0.03153 0.00295 -0.02857 0.84867 D13 -1.06963 -0.00030 -0.01949 0.00169 -0.01781 -1.08744 D14 0.98413 -0.00052 -0.02139 0.00266 -0.01874 0.96538 D15 3.02886 0.00012 -0.03134 0.00379 -0.02754 3.00133 D16 0.98363 -0.00018 -0.01685 0.00057 -0.01628 0.96735 D17 3.03739 -0.00039 -0.01875 0.00155 -0.01721 3.02018 D18 -1.20106 0.00025 -0.02870 0.00267 -0.02601 -1.22707 D19 2.49111 -0.00186 -0.00173 -0.00246 -0.00420 2.48691 D20 -1.74009 -0.00102 0.00129 -0.00250 -0.00123 -1.74132 D21 0.29582 -0.00081 0.00827 -0.00267 0.00558 0.30140 D22 -0.84119 -0.00039 0.00570 0.00016 0.00584 -0.83535 D23 -2.80233 0.00043 0.00495 0.00028 0.00522 -2.79711 D24 1.26599 0.00026 0.00247 -0.00059 0.00189 1.26788 D25 -2.99545 -0.00027 -0.00429 0.00232 -0.00198 -2.99743 D26 1.32660 0.00054 -0.00504 0.00244 -0.00261 1.32399 D27 -0.88827 0.00038 -0.00752 0.00157 -0.00594 -0.89421 D28 1.29347 0.00024 -0.00246 0.00119 -0.00126 1.29221 D29 -0.66766 0.00106 -0.00322 0.00131 -0.00189 -0.66955 D30 -2.88253 0.00089 -0.00569 0.00045 -0.00522 -2.88775 D31 2.42530 -0.00190 -0.00529 0.00180 -0.00349 2.42181 D32 -1.83670 -0.00378 -0.01162 0.00253 -0.00910 -1.84580 D33 0.20239 0.00023 -0.00998 0.00288 -0.00711 0.19528 D34 0.50996 -0.00275 0.01391 -0.00064 0.01326 0.52322 D35 -2.99604 -0.00142 -0.00411 0.00152 -0.00258 -2.99862 D36 2.57459 -0.00250 0.01212 -0.00045 0.01166 2.58625 D37 -0.93141 -0.00118 -0.00589 0.00171 -0.00418 -0.93559 D38 -1.50474 -0.00317 0.01006 -0.00072 0.00934 -1.49540 D39 1.27245 -0.00184 -0.00795 0.00144 -0.00649 1.26595 D40 -0.60769 -0.00026 0.00901 -0.00202 0.00699 -0.60070 D41 -2.70771 -0.00057 0.01168 -0.00259 0.00911 -2.69860 D42 1.42142 -0.00010 0.00579 -0.00146 0.00434 1.42576 D43 -2.76336 -0.00003 0.00350 -0.00098 0.00251 -2.76085 D44 1.41981 -0.00033 0.00618 -0.00155 0.00463 1.42444 D45 -0.73425 0.00013 0.00029 -0.00042 -0.00014 -0.73439 D46 1.42287 0.00008 0.00959 -0.00132 0.00827 1.43114 D47 -0.67715 -0.00023 0.01227 -0.00189 0.01039 -0.66676 D48 -2.83120 0.00024 0.00638 -0.00076 0.00562 -2.82559 D49 -0.26261 0.00019 -0.00726 0.00065 -0.00673 -0.26933 D50 2.84280 0.00156 -0.01214 0.00110 -0.01115 2.83165 D51 -3.11196 -0.00038 0.00942 -0.00122 0.00816 -3.10379 D52 -0.00655 0.00100 0.00454 -0.00077 0.00374 -0.00281 D53 -2.83823 -0.00185 0.01154 -0.00125 0.01019 -2.82804 D54 0.33598 -0.00182 0.01292 -0.00159 0.01125 0.34723 D55 -0.02065 -0.00001 -0.00333 0.00069 -0.00264 -0.02329 D56 -3.12962 0.00002 -0.00194 0.00034 -0.00158 -3.13121 D57 0.03101 -0.00156 -0.00375 0.00052 -0.00320 0.02781 D58 -2.98431 -0.00118 0.01434 -0.00049 0.01369 -2.97062 D59 3.13562 -0.00014 -0.00887 0.00102 -0.00783 3.12779 D60 0.12030 0.00023 0.00922 0.00001 0.00906 0.12936 D61 2.96186 0.00038 0.00401 -0.00043 0.00357 2.96543 D62 -0.04344 0.00150 0.00145 -0.00005 0.00138 -0.04206 D63 -0.35029 0.00083 -0.02155 0.00125 -0.02035 -0.37064 D64 2.92759 0.00195 -0.02411 0.00163 -0.02254 2.90506 D65 0.94804 -0.00099 0.00350 0.00012 0.00360 0.95164 D66 -2.28720 -0.00015 -0.00497 0.00175 -0.00324 -2.29045 D67 -2.01135 -0.00116 0.03053 -0.00161 0.02886 -1.98249 D68 1.03659 -0.00032 0.02206 0.00002 0.02202 1.05861 D69 -1.99052 0.00005 0.01349 -0.00112 0.01235 -1.97816 D70 -0.04699 0.00021 0.00983 0.00078 0.01058 -0.03641 D71 1.94779 0.00050 0.01369 -0.00045 0.01322 1.96101 D72 1.27289 -0.00108 0.04940 -0.00365 0.04582 1.31871 D73 -3.06677 -0.00092 0.04574 -0.00175 0.04405 -3.02272 D74 -1.07199 -0.00063 0.04960 -0.00299 0.04669 -1.02530 D75 -0.03687 0.00085 -0.00128 0.00067 -0.00061 -0.03748 D76 -3.13890 0.00098 -0.00037 0.00023 -0.00014 -3.13904 D77 2.95564 -0.00032 0.00146 0.00027 0.00174 2.95738 D78 -0.14639 -0.00019 0.00236 -0.00017 0.00221 -0.14418 D79 0.03983 -0.00091 0.00126 -0.00041 0.00086 0.04068 D80 -3.13426 -0.00096 -0.00003 -0.00009 -0.00013 -3.13439 D81 -2.98203 0.00004 -0.00047 -0.00020 -0.00069 -2.98271 D82 0.12708 -0.00001 -0.00176 0.00012 -0.00168 0.12540 D83 -3.06257 0.00010 0.00015 0.00066 0.00080 -3.06176 D84 0.08515 0.00025 -0.00267 0.00018 -0.00250 0.08266 D85 0.11471 0.00020 0.00106 0.00024 0.00131 0.11601 D86 -3.02076 0.00035 -0.00176 -0.00024 -0.00199 -3.02275 D87 -3.09114 -0.00015 0.00573 -0.00081 0.00491 -3.08623 D88 0.01918 -0.00005 0.00172 0.00001 0.00172 0.02090 D89 0.05691 0.00000 0.00275 -0.00132 0.00143 0.05835 D90 -3.11595 0.00011 -0.00126 -0.00050 -0.00176 -3.11771 D91 -2.97972 -0.00008 0.01762 -0.00183 0.01551 -2.96420 D92 -0.47257 0.00002 -0.03116 0.00566 -0.02521 -0.49778 D93 0.19180 -0.00017 0.02144 -0.00261 0.01855 0.21035 D94 2.69895 -0.00008 -0.02734 0.00488 -0.02218 2.67678 D95 -0.05799 -0.00017 -0.00051 -0.00012 -0.00063 -0.05862 D96 3.05158 -0.00007 -0.00464 0.00073 -0.00392 3.04766 D97 3.08801 0.00015 -0.00099 0.00045 -0.00054 3.08747 D98 -0.01444 0.00018 0.00063 0.00005 0.00069 -0.01375 D99 0.76913 -0.00051 -0.00246 0.00008 -0.00236 0.76677 D100 2.88382 0.00002 0.00051 -0.00067 -0.00014 2.88368 D101 -1.24618 -0.00032 0.00080 -0.00019 0.00061 -1.24557 D102 -1.19201 -0.00046 0.00196 -0.00022 0.00174 -1.19027 D103 0.92267 0.00007 0.00493 -0.00097 0.00396 0.92663 D104 3.07586 -0.00028 0.00521 -0.00049 0.00471 3.08057 D105 2.98137 -0.00096 -0.00101 -0.00097 -0.00197 2.97940 D106 -1.18713 -0.00043 0.00196 -0.00171 0.00025 -1.18688 D107 0.96606 -0.00077 0.00224 -0.00124 0.00101 0.96707 D108 -2.41011 -0.00216 -0.11414 -0.00442 -0.11856 -2.52868 D109 -0.31006 -0.00140 -0.12130 -0.00489 -0.12620 -0.43626 D110 1.79264 -0.00133 -0.11855 -0.00413 -0.12267 1.66997 D111 2.16964 0.00024 0.13816 0.00992 0.14809 2.31773 D112 -0.15709 -0.00132 0.13184 0.00895 0.14079 -0.01631 D113 -2.05984 -0.00024 0.13750 0.00974 0.14723 -1.91261 D114 0.39482 -0.00022 -0.01864 0.00511 -0.01355 0.38127 D115 2.47381 -0.00036 -0.02246 0.00447 -0.01802 2.45579 D116 -1.78528 -0.00020 -0.02455 0.00336 -0.02115 -1.80643 D117 -3.01778 0.00039 -0.01822 0.00505 -0.01323 -3.03101 D118 -0.93879 0.00024 -0.02204 0.00441 -0.01770 -0.95649 D119 1.08530 0.00041 -0.02413 0.00330 -0.02083 1.06447 D120 -2.48568 -0.00018 0.00211 0.00004 0.00217 -2.48351 D121 -0.44823 -0.00005 -0.00474 0.00144 -0.00326 -0.45149 D122 1.61194 0.00011 -0.00349 0.00062 -0.00282 1.60912 D123 -0.44333 -0.00001 -0.00479 0.00002 -0.00474 -0.44807 D124 1.59412 0.00012 -0.01164 0.00142 -0.01018 1.58394 D125 -2.62889 0.00028 -0.01039 0.00061 -0.00974 -2.63863 D126 1.59414 -0.00026 -0.00612 -0.00138 -0.00755 1.58659 D127 -2.65160 -0.00013 -0.01297 0.00002 -0.01298 -2.66458 D128 -0.59143 0.00003 -0.01172 -0.00080 -0.01254 -0.60397 D129 -2.92886 0.00028 0.01640 -0.00428 0.01210 -2.91676 D130 -0.86391 0.00021 0.01187 -0.00330 0.00855 -0.85536 D131 1.20010 0.00001 0.01371 -0.00428 0.00940 1.20950 D132 0.47759 -0.00016 0.01506 -0.00406 0.01099 0.48858 D133 2.54254 -0.00023 0.01053 -0.00307 0.00743 2.54997 D134 -1.67663 -0.00043 0.01238 -0.00406 0.00829 -1.66834 D135 -3.04628 0.00051 0.01179 -0.00157 0.01019 -3.03608 D136 -1.03255 0.00057 0.00716 0.00062 0.00775 -1.02479 D137 1.01384 0.00030 0.01197 -0.00103 0.01093 1.02477 D138 0.18249 0.00002 0.01947 -0.00295 0.01649 0.19898 D139 2.19622 0.00008 0.01484 -0.00076 0.01405 2.21027 D140 -2.04058 -0.00018 0.01964 -0.00240 0.01722 -2.02335 D141 -1.38466 0.00018 -0.03663 0.01001 -0.02664 -1.41130 D142 0.60990 0.00070 -0.04162 0.00961 -0.03200 0.57790 D143 2.98232 -0.00033 -0.03730 0.00969 -0.02760 2.95472 D144 1.23673 0.00010 -0.04703 0.01822 -0.02881 1.20792 D145 -2.97413 0.00016 -0.04723 0.01868 -0.02855 -3.00268 D146 -0.88047 0.00014 -0.04573 0.01793 -0.02780 -0.90827 D147 0.81762 0.00004 -0.01493 0.00706 -0.00787 0.80975 D148 2.90680 -0.00000 -0.01473 0.00700 -0.00773 2.89907 D149 -1.30211 -0.00003 -0.01455 0.00686 -0.00769 -1.30980 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.579761 0.001800 NO RMS Displacement 0.081319 0.001200 NO Predicted change in Energy=-1.145065D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:34:14 2025, MaxMem= 4026531840 cpu: 1.5 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.100851 14.233161 -1.530545 2 8 0 21.027977 13.958720 -2.660279 3 8 0 20.166657 13.568226 -0.164760 4 8 0 20.106773 15.879273 -1.166414 5 6 0 20.734317 16.837831 -2.027345 6 1 0 20.661534 16.525632 -3.073040 7 1 0 21.796751 16.915223 -1.767009 8 6 0 20.125291 18.219316 -1.830789 9 1 0 20.707575 18.927840 -2.434835 10 8 0 18.729474 18.273485 -2.310181 11 6 0 17.953885 19.079830 -1.459434 12 1 0 17.276018 19.704594 -2.044904 13 7 0 17.071233 18.169664 -0.625580 14 6 0 17.462405 16.914428 -0.290267 15 1 0 18.283512 16.405570 -0.780459 16 7 0 16.761800 16.422119 0.722343 17 6 0 15.836011 17.398051 1.045501 18 6 0 14.710633 17.348067 1.915057 19 8 0 14.272314 16.393960 2.566973 20 7 0 14.048860 18.598915 1.928277 21 1 0 13.277349 18.659280 2.584204 22 6 0 14.376744 19.681864 1.137048 23 7 0 13.663755 20.833011 1.337554 24 1 0 13.821879 21.544075 0.634995 25 1 0 12.713594 20.772527 1.678223 26 7 0 15.345315 19.667263 0.248334 27 6 0 16.042857 18.509618 0.229530 28 6 0 19.984261 18.705881 -0.389378 29 1 0 19.532135 17.894889 0.175921 30 6 0 18.925199 19.808265 -0.533028 31 1 0 18.495118 20.111336 0.422468 32 1 0 19.339993 20.685362 -1.043397 33 8 0 21.172686 19.069194 0.248519 34 78 0 17.474536 14.660237 1.515632 35 7 0 19.355861 15.460447 1.837547 36 7 0 15.490037 13.938017 1.368806 37 7 0 18.453783 12.832356 1.802918 38 1 0 17.883623 12.003235 1.637550 39 1 0 19.169028 12.907970 1.024407 40 1 0 18.929046 12.701681 2.696452 41 1 0 15.315243 13.069873 1.874940 42 1 0 14.902884 14.676094 1.795178 43 1 0 15.198446 13.800349 0.400011 44 1 0 19.470918 16.513220 1.907674 45 1 0 19.724139 15.123328 2.729375 46 1 0 19.975599 15.091732 1.095251 47 15 0 21.231097 18.709017 1.914296 48 8 0 22.537116 18.048304 2.190039 49 8 0 19.886753 18.077208 2.262352 50 8 0 21.151865 20.225361 2.530311 51 6 0 22.349402 20.997167 2.570720 52 1 0 22.676006 21.281801 1.560779 53 1 0 22.120499 21.904051 3.138432 54 1 0 23.158500 20.443573 3.057281 55 8 0 18.515445 14.050304 -1.981063 56 6 0 18.154759 14.439265 -3.309022 57 1 0 18.873233 14.047359 -4.035027 58 1 0 17.162141 14.024696 -3.509670 59 1 0 18.109179 15.533403 -3.399220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0992570 0.0949175 0.0693930 Leave Link 202 at Mon Dec 8 20:34:14 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.3615831273 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:34:14 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54270. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.67D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:34:14 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:34:14 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.049829 0.051165 -0.087860 Rot= 0.999999 -0.000949 0.000316 0.000870 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30767636677 Leave Link 401 at Mon Dec 8 20:34:16 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.49494227560 DIIS: error= 4.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.49494227560 IErMin= 1 ErrMin= 4.62D-03 ErrMax= 4.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 1.36D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.264 Goal= None Shift= 0.000 GapD= 1.264 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.66D-04 MaxDP=2.13D-02 OVMax= 3.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.66D-04 CP: 1.00D+00 E= -2465.51895269677 Delta-E= -0.024010421177 Rises=F Damp=F DIIS: error= 5.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51895269677 IErMin= 2 ErrMin= 5.97D-04 ErrMax= 5.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.36D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: -0.572D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D-01 0.106D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=5.94D-03 DE=-2.40D-02 OVMax= 7.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.88D-05 CP: 9.99D-01 1.07D+00 E= -2465.51888948409 Delta-E= 0.000063212688 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51895269677 IErMin= 2 ErrMin= 5.97D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: -0.485D-01 0.654D+00 0.394D+00 Coeff-En: 0.000D+00 0.557D+00 0.443D+00 Coeff: -0.111D-01 0.579D+00 0.432D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=4.75D-03 DE= 6.32D-05 OVMax= 5.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 1.08D+00 3.27D-01 E= -2465.51924320061 Delta-E= -0.000353716521 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51924320061 IErMin= 4 ErrMin= 3.47D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: -0.171D-01 0.203D+00 0.264D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.799D-01 0.920D+00 Coeff: -0.171D-01 0.202D+00 0.264D+00 0.551D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.28D-03 DE=-3.54D-04 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.96D-06 CP: 1.00D+00 1.09D+00 4.79D-01 6.48D-01 E= -2465.51927760107 Delta-E= -0.000034400457 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51927760107 IErMin= 5 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-02 0.406D-01 0.116D+00 0.358D+00 0.489D+00 Coeff: -0.421D-02 0.406D-01 0.116D+00 0.358D+00 0.489D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=2.81D-04 DE=-3.44D-05 OVMax= 3.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.09D+00 4.75D-01 7.42D-01 5.94D-01 E= -2465.51928109406 Delta-E= -0.000003492994 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51928109406 IErMin= 6 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 4.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03-0.113D-02 0.285D-01 0.112D+00 0.217D+00 0.645D+00 Coeff: -0.403D-03-0.113D-02 0.285D-01 0.112D+00 0.217D+00 0.645D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=7.85D-05 DE=-3.49D-06 OVMax= 7.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.09D+00 4.77D-01 7.48D-01 6.35D-01 CP: 6.72D-01 E= -2465.51928117238 Delta-E= -0.000000078317 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51928117238 IErMin= 7 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.554D-02 0.503D-02 0.308D-01 0.842D-01 0.418D+00 Coeff-Com: 0.467D+00 Coeff: 0.203D-03-0.554D-02 0.503D-02 0.308D-01 0.842D-01 0.418D+00 Coeff: 0.467D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=3.70D-05 DE=-7.83D-08 OVMax= 4.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.09D+00 4.78D-01 7.52D-01 6.32D-01 CP: 7.54D-01 5.55D-01 E= -2465.51928120804 Delta-E= -0.000000035663 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51928120804 IErMin= 8 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.335D-02 0.473D-03 0.863D-02 0.318D-01 0.194D+00 Coeff-Com: 0.282D+00 0.487D+00 Coeff: 0.163D-03-0.335D-02 0.473D-03 0.863D-02 0.318D-01 0.194D+00 Coeff: 0.282D+00 0.487D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.04D-05 DE=-3.57D-08 OVMax= 1.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.36D-08 CP: 1.00D+00 1.09D+00 4.78D-01 7.51D-01 6.37D-01 CP: 7.66D-01 6.12D-01 6.53D-01 E= -2465.51928121076 Delta-E= -0.000000002718 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51928121076 IErMin= 9 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04-0.106D-02-0.360D-03 0.756D-03 0.633D-02 0.490D-01 Coeff-Com: 0.871D-01 0.256D+00 0.602D+00 Coeff: 0.606D-04-0.106D-02-0.360D-03 0.756D-03 0.633D-02 0.490D-01 Coeff: 0.871D-01 0.256D+00 0.602D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=5.00D-06 DE=-2.72D-09 OVMax= 5.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 1.09D+00 4.78D-01 7.52D-01 6.37D-01 CP: 7.72D-01 6.19D-01 7.44D-01 8.54D-01 E= -2465.51928121111 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51928121111 IErMin=10 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-05 0.232D-04-0.300D-03-0.122D-02-0.240D-02-0.831D-02 Coeff-Com: -0.252D-02 0.613D-01 0.369D+00 0.585D+00 Coeff: 0.416D-05 0.232D-04-0.300D-03-0.122D-02-0.240D-02-0.831D-02 Coeff: -0.252D-02 0.613D-01 0.369D+00 0.585D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.78D-06 DE=-3.51D-10 OVMax= 3.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.09D+00 4.78D-01 7.52D-01 6.37D-01 CP: 7.72D-01 6.28D-01 7.71D-01 9.82D-01 7.71D-01 E= -2465.51928121138 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 8.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51928121138 IErMin=11 ErrMin= 8.78D-08 ErrMax= 8.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 6.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-05 0.169D-03-0.128D-03-0.843D-03-0.237D-02-0.120D-01 Coeff-Com: -0.139D-01-0.116D-03 0.133D+00 0.346D+00 0.551D+00 Coeff: -0.602D-05 0.169D-03-0.128D-03-0.843D-03-0.237D-02-0.120D-01 Coeff: -0.139D-01-0.116D-03 0.133D+00 0.346D+00 0.551D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=1.18D-06 DE=-2.76D-10 OVMax= 1.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.09D+00 4.78D-01 7.52D-01 6.37D-01 CP: 7.72D-01 6.29D-01 7.84D-01 1.01D+00 8.62D-01 CP: 7.56D-01 E= -2465.51928121114 Delta-E= 0.000000000245 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2465.51928121138 IErMin=12 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-05 0.985D-04-0.329D-04-0.327D-03-0.108D-02-0.607D-02 Coeff-Com: -0.797D-02-0.944D-02 0.240D-01 0.125D+00 0.343D+00 0.533D+00 Coeff: -0.421D-05 0.985D-04-0.329D-04-0.327D-03-0.108D-02-0.607D-02 Coeff: -0.797D-02-0.944D-02 0.240D-01 0.125D+00 0.343D+00 0.533D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=4.91D-07 DE= 2.45D-10 OVMax= 5.68D-07 SCF Done: E(RB3LYP) = -2465.51928121 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0386 KE= 2.373856607662D+03 PE=-1.563247681315D+04 EE= 5.861739341148D+03 Leave Link 502 at Mon Dec 8 20:34:54 2025, MaxMem= 4026531840 cpu: 909.9 elap: 38.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:34:54 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= 19306 NPrTT= 120500 LenC2= 16220 LenP2D= 54270. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:34:55 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:34:55 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:35:05 2025, MaxMem= 4026531840 cpu: 252.1 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.17089896D+00 5.96755890D-02 6.76917159D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000384780 0.001814852 0.000905809 2 8 0.000095170 0.000081711 -0.000060099 3 8 0.001177139 0.000188424 0.000680152 4 8 -0.000604627 -0.001166442 -0.002061708 5 6 -0.000320407 -0.000602153 0.001512139 6 1 -0.000058290 -0.000096832 -0.000130875 7 1 0.000057812 0.000124133 -0.000403868 8 6 -0.001384037 0.000468826 -0.001368697 9 1 0.000560505 0.000191577 0.000275054 10 8 0.002664171 -0.000209454 -0.000360080 11 6 -0.003362271 -0.001259250 0.000005624 12 1 0.000274503 0.000090490 -0.000011868 13 7 0.000551276 0.003014705 0.001318353 14 6 0.000505356 -0.000699144 -0.000488376 15 1 -0.000735446 -0.000174258 0.000378766 16 7 0.002539039 0.001976986 -0.003597443 17 6 -0.000607769 -0.001585154 0.001953105 18 6 -0.000185202 -0.000485614 -0.000070237 19 8 -0.000037526 0.000365064 -0.000169367 20 7 0.000091157 -0.000065008 -0.000055359 21 1 0.000118712 0.000113778 0.000069946 22 6 -0.000455087 0.001477110 0.000480361 23 7 -0.000377408 -0.001209687 -0.000752439 24 1 0.000384507 -0.000009607 0.000365147 25 1 0.000270845 0.000091790 0.000068070 26 7 0.000134737 -0.000108357 -0.000387962 27 6 -0.000695097 -0.000985233 0.000219311 28 6 0.001229629 0.001863109 0.002444245 29 1 0.000441311 0.000584509 -0.000040680 30 6 0.000346429 -0.001537691 -0.001926472 31 1 -0.000501604 0.000272340 0.000112561 32 1 0.000051774 0.000096130 0.000431354 33 8 -0.000272753 -0.001412236 0.000232833 34 78 -0.000457355 -0.000237120 0.001752867 35 7 0.001761143 -0.001716890 -0.001393041 36 7 -0.000336397 -0.000598742 0.000258045 37 7 -0.002510591 -0.000086347 -0.000213692 38 1 0.000153881 -0.000117990 0.000168435 39 1 0.000407522 -0.000289198 -0.000408612 40 1 0.000154615 0.000437247 0.000363751 41 1 -0.000032562 0.000057851 -0.000267331 42 1 0.000337873 -0.000182860 -0.000022970 43 1 0.000068693 0.000112872 -0.000037194 44 1 0.000158831 0.000298525 0.000068831 45 1 0.000094417 0.000121975 0.000150407 46 1 -0.000834302 0.000496980 0.000348494 47 15 0.001330630 -0.000411244 -0.001053388 48 8 -0.000304610 0.000411332 0.000593940 49 8 -0.000269670 0.000267959 0.000306643 50 8 -0.000704529 0.000419278 0.000117379 51 6 0.000613202 0.000133437 -0.000708952 52 1 -0.000661217 -0.000234608 0.000190213 53 1 0.000351874 0.000075818 0.000266309 54 1 -0.000132927 -0.000011979 0.000188352 55 8 -0.000977079 0.000128163 -0.000107179 56 6 0.000375695 -0.000122111 0.000040613 57 1 -0.000087208 0.000004883 -0.000112861 58 1 0.000000772 -0.000026897 -0.000002936 59 1 -0.000012469 -0.000139749 -0.000053426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597443 RMS 0.000883824 Leave Link 716 at Mon Dec 8 20:35:05 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 0.004060057 RMS 0.000814503 Search for a local minimum. Step number 118 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81450D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 DE= -8.76D-05 DEPred=-1.15D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.4362D+00 1.1169D+00 Trust test= 7.65D-01 RLast= 3.72D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 ITU= 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 Eigenvalues --- 0.00081 0.00115 0.00141 0.00238 0.00283 Eigenvalues --- 0.00321 0.00524 0.00693 0.00852 0.01053 Eigenvalues --- 0.01178 0.01422 0.01452 0.01637 0.01690 Eigenvalues --- 0.01778 0.01916 0.01986 0.02055 0.02123 Eigenvalues --- 0.02261 0.02405 0.02604 0.02760 0.03034 Eigenvalues --- 0.03100 0.03296 0.03436 0.03553 0.03607 Eigenvalues --- 0.03856 0.03892 0.04168 0.04390 0.04589 Eigenvalues --- 0.05024 0.05148 0.05278 0.05678 0.05994 Eigenvalues --- 0.06075 0.06187 0.06461 0.06618 0.06965 Eigenvalues --- 0.07042 0.07718 0.07863 0.08828 0.09196 Eigenvalues --- 0.09856 0.09938 0.10272 0.10449 0.10991 Eigenvalues --- 0.11517 0.11654 0.11823 0.12016 0.12403 Eigenvalues --- 0.13025 0.13655 0.14332 0.14720 0.14925 Eigenvalues --- 0.15279 0.15344 0.15715 0.15748 0.15811 Eigenvalues --- 0.15883 0.15902 0.15958 0.15995 0.16014 Eigenvalues --- 0.16082 0.16139 0.16219 0.16456 0.16495 Eigenvalues --- 0.16740 0.16960 0.17034 0.17536 0.18057 Eigenvalues --- 0.18251 0.19044 0.19549 0.20183 0.20707 Eigenvalues --- 0.21799 0.21983 0.22454 0.22714 0.23563 Eigenvalues --- 0.24150 0.24213 0.24740 0.24928 0.24991 Eigenvalues --- 0.25129 0.25459 0.26413 0.26787 0.27359 Eigenvalues --- 0.27703 0.28305 0.29584 0.30293 0.30891 Eigenvalues --- 0.32555 0.32751 0.33187 0.33663 0.34092 Eigenvalues --- 0.34180 0.34186 0.34305 0.34331 0.34393 Eigenvalues --- 0.34452 0.34471 0.34549 0.34635 0.34737 Eigenvalues --- 0.35193 0.35248 0.35347 0.35780 0.36410 Eigenvalues --- 0.36756 0.36958 0.39064 0.40815 0.41490 Eigenvalues --- 0.41861 0.42552 0.42980 0.43250 0.43273 Eigenvalues --- 0.43484 0.43503 0.43721 0.43850 0.43976 Eigenvalues --- 0.44304 0.44397 0.45598 0.46757 0.47198 Eigenvalues --- 0.48115 0.49736 0.51186 0.51942 0.53055 Eigenvalues --- 0.55431 0.56542 0.60451 0.61272 0.63245 Eigenvalues --- 0.65249 0.66795 0.69960 0.74578 0.77366 Eigenvalues --- 0.85187 0.95477 1.45359 2.08953 5.78790 Eigenvalues --- 16.14990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.36128428D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.76D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6260135197D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.69D-08 Info= 0 Equed=N FErr= 3.55D-09 BErr= 7.41D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.73D-07 Info= 0 Equed=N FErr= 1.70D-09 BErr= 1.05D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.36D-07 Info= 0 Equed=N FErr= 1.31D-09 BErr= 8.17D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.87D-06 Info= 0 Equed=N FErr= 5.65D-11 BErr= 8.60D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10432 -0.09167 0.32459 0.28893 -1.49801 RFO-DIIS coefs: 0.53099 0.34087 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01612505 RMS(Int)= 0.00007914 Iteration 2 RMS(Cart)= 0.00015458 RMS(Int)= 0.00004816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004816 ITry= 1 IFail=0 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 1.12D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81003 0.00009 -0.00010 0.00003 -0.00007 2.80995 R2 2.87328 0.00058 0.00075 0.00018 0.00093 2.87421 R3 3.18592 -0.00217 0.00067 -0.00112 -0.00045 3.18547 R4 3.13371 0.00075 -0.00072 0.00031 -0.00041 3.13330 R5 2.70821 -0.00079 0.00050 -0.00073 -0.00023 2.70798 R6 2.06685 0.00016 -0.00012 0.00009 -0.00003 2.06682 R7 2.07227 -0.00003 -0.00005 0.00016 0.00011 2.07238 R8 2.87713 -0.00050 0.00032 -0.00019 0.00013 2.87727 R9 2.07520 0.00027 -0.00021 0.00022 0.00001 2.07522 R10 2.79082 0.00006 0.00064 -0.00088 -0.00024 2.79058 R11 2.88720 0.00112 -0.00057 0.00116 0.00059 2.88779 R12 2.65606 0.00121 -0.00238 0.00114 -0.00123 2.65483 R13 2.06371 -0.00011 0.00005 -0.00008 -0.00003 2.06368 R14 2.86765 -0.00022 0.00338 -0.00137 0.00200 2.86965 R15 2.88596 0.00039 -0.00058 0.00013 -0.00044 2.88552 R16 2.56409 0.00180 -0.00073 0.00041 -0.00033 2.56377 R17 2.60778 0.00001 -0.00041 0.00005 -0.00037 2.60741 R18 2.04706 -0.00065 0.00047 -0.00033 0.00014 2.04720 R19 2.50600 -0.00058 0.00108 -0.00064 0.00044 2.50645 R20 2.61436 0.00003 -0.00033 0.00022 -0.00011 2.61425 R21 3.89188 0.00143 -0.00009 0.00070 0.00061 3.89250 R22 2.68919 0.00011 0.00028 -0.00003 0.00025 2.68945 R23 2.63491 -0.00008 -0.00026 0.00033 0.00006 2.63498 R24 2.33551 -0.00036 -0.00022 -0.00009 -0.00030 2.33520 R25 2.67431 0.00015 -0.00012 0.00027 0.00015 2.67445 R26 1.91704 -0.00004 0.00003 -0.00002 0.00001 1.91705 R27 2.60914 -0.00001 -0.00014 0.00003 -0.00011 2.60903 R28 2.58671 -0.00114 0.00162 -0.00092 0.00070 2.58741 R29 2.48422 0.00004 -0.00042 0.00019 -0.00024 2.48399 R30 1.91246 -0.00020 0.00038 -0.00012 0.00026 1.91272 R31 1.91089 -0.00024 0.00051 -0.00019 0.00032 1.91120 R32 2.55432 0.00000 0.00034 -0.00015 0.00018 2.55450 R33 2.05424 -0.00064 0.00022 0.00011 0.00033 2.05456 R34 2.90151 -0.00144 0.00095 -0.00033 0.00062 2.90213 R35 2.63971 -0.00018 -0.00021 -0.00054 -0.00076 2.63896 R36 2.06127 0.00037 -0.00027 0.00030 0.00002 2.06129 R37 2.07167 -0.00010 0.00004 -0.00002 0.00002 2.07169 R38 3.22250 -0.00023 0.00173 0.00002 0.00175 3.22424 R39 3.91103 0.00064 -0.00068 0.00061 -0.00007 3.91096 R40 4.00042 0.00018 0.00018 0.00013 0.00031 4.00073 R41 3.95608 -0.00083 0.00131 -0.00142 -0.00011 3.95597 R42 2.00568 0.00032 -0.00022 -0.00031 -0.00053 2.00515 R43 1.93144 0.00012 0.00009 0.00001 0.00010 1.93154 R44 1.95569 -0.00093 0.00048 0.00034 0.00082 1.95651 R45 1.92752 -0.00018 -0.00001 -0.00008 -0.00009 1.92743 R46 1.95593 -0.00033 -0.00018 -0.00010 -0.00028 1.95565 R47 1.92950 0.00000 0.00001 -0.00001 -0.00000 1.92950 R48 1.92703 -0.00002 -0.00005 -0.00001 -0.00006 1.92697 R49 2.00291 0.00056 -0.00041 -0.00010 -0.00051 2.00240 R50 1.92840 0.00033 -0.00004 0.00018 0.00014 1.92855 R51 2.81453 -0.00034 -0.00031 -0.00031 -0.00062 2.81391 R52 2.88305 0.00020 -0.00059 -0.00035 -0.00094 2.88211 R53 3.09653 0.00040 -0.00067 0.00090 0.00023 3.09676 R54 2.69338 0.00012 -0.00019 0.00035 0.00016 2.69354 R55 2.07669 -0.00043 0.00008 -0.00028 -0.00020 2.07650 R56 2.06762 0.00013 -0.00003 0.00011 0.00008 2.06770 R57 2.06823 -0.00001 -0.00004 0.00006 0.00002 2.06825 R58 2.70228 -0.00003 0.00026 -0.00021 0.00005 2.70233 R59 2.06740 0.00002 -0.00006 0.00005 -0.00002 2.06738 R60 2.06786 0.00001 -0.00002 0.00005 0.00003 2.06789 R61 2.07642 -0.00013 -0.00003 -0.00001 -0.00004 2.07639 A1 2.18309 -0.00042 -0.00040 -0.00042 -0.00082 2.18227 A2 1.91995 -0.00020 0.00015 -0.00017 -0.00002 1.91994 A3 1.94908 -0.00000 0.00043 0.00009 0.00052 1.94960 A4 1.80579 -0.00127 -0.00010 0.00111 0.00101 1.80679 A5 1.81027 0.00115 0.00053 0.00003 0.00055 1.81083 A6 1.74132 0.00104 -0.00073 -0.00068 -0.00141 1.73991 A7 2.12334 0.00304 -0.00042 0.00072 0.00030 2.12364 A8 1.93295 0.00084 -0.00008 -0.00029 -0.00037 1.93259 A9 1.90586 0.00029 -0.00064 0.00074 0.00009 1.90595 A10 1.93284 -0.00166 -0.00146 0.00108 -0.00038 1.93246 A11 1.88767 -0.00023 0.00138 -0.00097 0.00041 1.88808 A12 1.93458 0.00097 0.00100 -0.00010 0.00089 1.93547 A13 1.86802 -0.00023 -0.00013 -0.00051 -0.00064 1.86737 A14 1.87792 0.00096 0.00101 -0.00099 0.00003 1.87795 A15 1.94921 0.00034 0.00001 0.00007 0.00008 1.94929 A16 2.03497 -0.00180 -0.00162 0.00102 -0.00059 2.03439 A17 1.87437 -0.00066 -0.00055 0.00062 0.00006 1.87443 A18 1.94165 0.00000 0.00130 -0.00168 -0.00037 1.94128 A19 1.77963 0.00117 -0.00020 0.00105 0.00085 1.78048 A20 1.92421 -0.00035 -0.00010 0.00003 -0.00005 1.92416 A21 1.92434 0.00133 0.00081 -0.00047 0.00034 1.92468 A22 1.88543 -0.00078 0.00035 0.00027 0.00063 1.88606 A23 1.86487 -0.00107 0.00107 -0.00080 0.00028 1.86515 A24 1.85113 -0.00079 -0.00218 0.00108 -0.00110 1.85004 A25 2.03434 -0.00151 0.00061 -0.00044 0.00015 2.03449 A26 1.89937 0.00288 -0.00069 0.00044 -0.00026 1.89911 A27 2.12113 0.00127 0.00188 -0.00084 0.00111 2.12223 A28 2.24746 -0.00062 -0.00200 0.00128 -0.00069 2.24677 A29 1.86461 -0.00034 0.00028 -0.00010 0.00019 1.86480 A30 2.14274 0.00063 -0.00063 0.00086 0.00024 2.14298 A31 1.96041 -0.00028 -0.00017 -0.00009 -0.00027 1.96014 A32 2.17926 -0.00031 0.00076 -0.00076 0.00001 2.17927 A33 1.84421 0.00037 -0.00029 0.00048 0.00020 1.84440 A34 2.01405 0.00366 -0.00151 0.00169 0.00019 2.01424 A35 2.41148 -0.00406 0.00114 -0.00194 -0.00080 2.41068 A36 2.27464 0.00013 -0.00025 0.00084 0.00059 2.27524 A37 1.90329 0.00010 0.00017 -0.00045 -0.00028 1.90301 A38 2.09775 -0.00035 0.00013 -0.00045 -0.00033 2.09742 A39 2.25222 0.00019 -0.00027 0.00046 0.00019 2.25241 A40 1.92247 0.00006 0.00004 -0.00003 0.00001 1.92248 A41 2.10782 -0.00026 0.00024 -0.00043 -0.00019 2.10762 A42 1.99794 -0.00002 0.00020 -0.00025 -0.00006 1.99788 A43 2.18568 0.00017 -0.00010 0.00037 0.00027 2.18595 A44 2.09956 -0.00015 -0.00009 -0.00011 -0.00021 2.09935 A45 2.03978 0.00008 -0.00035 0.00031 -0.00005 2.03973 A46 2.15756 -0.00027 0.00015 -0.00034 -0.00019 2.15737 A47 2.08534 0.00018 0.00017 0.00006 0.00023 2.08557 A48 1.99085 -0.00005 -0.00342 0.00255 -0.00129 1.98956 A49 2.08114 0.00023 -0.00444 0.00314 -0.00172 2.07943 A50 2.00724 0.00013 -0.00430 0.00299 -0.00184 2.00539 A51 1.98137 0.00003 0.00016 -0.00010 0.00006 1.98143 A52 1.85124 0.00021 0.00005 0.00018 0.00022 1.85146 A53 2.21952 -0.00053 0.00024 -0.00071 -0.00046 2.21906 A54 2.21188 0.00033 -0.00029 0.00054 0.00026 2.21214 A55 1.86650 0.00043 -0.00056 0.00098 0.00042 1.86692 A56 1.77629 -0.00119 0.00021 -0.00066 -0.00044 1.77586 A57 2.02097 0.00030 -0.00156 0.00012 -0.00143 2.01954 A58 1.87277 -0.00038 0.00038 -0.00026 0.00011 1.87289 A59 1.88643 -0.00020 0.00093 -0.00041 0.00051 1.88693 A60 2.02953 0.00096 0.00057 0.00029 0.00086 2.03039 A61 1.72439 0.00188 -0.00086 0.00095 0.00009 1.72448 A62 1.99669 -0.00049 0.00106 -0.00078 0.00028 1.99696 A63 1.91756 -0.00062 -0.00025 -0.00018 -0.00044 1.91712 A64 1.97088 -0.00067 -0.00010 0.00100 0.00089 1.97177 A65 1.93585 -0.00025 -0.00059 0.00004 -0.00056 1.93529 A66 1.91208 0.00021 0.00058 -0.00086 -0.00027 1.91180 A67 2.00456 0.00205 -0.00124 -0.00032 -0.00155 2.00301 A68 1.61454 0.00193 0.00066 0.00028 0.00094 1.61548 A69 1.51149 -0.00082 -0.00007 0.00042 0.00035 1.51184 A70 1.46162 -0.00021 -0.00115 0.00041 -0.00074 1.46088 A71 1.72150 -0.00117 0.00074 -0.00155 -0.00080 1.72070 A72 2.08557 0.00014 0.00275 0.00034 0.00309 2.08865 A73 1.91318 0.00020 -0.00219 0.00063 -0.00156 1.91162 A74 1.87029 -0.00033 -0.00113 -0.00028 -0.00143 1.86886 A75 1.80334 -0.00029 -0.00086 -0.00050 -0.00133 1.80201 A76 1.91333 0.00002 0.00119 -0.00013 0.00104 1.91437 A77 1.86771 0.00030 0.00004 -0.00008 -0.00006 1.86764 A78 2.00050 0.00030 0.00029 0.00083 0.00112 2.00162 A79 1.83375 -0.00033 -0.00020 -0.00015 -0.00034 1.83341 A80 1.96008 -0.00011 0.00011 -0.00104 -0.00093 1.95915 A81 1.88106 -0.00002 -0.00057 0.00057 0.00001 1.88107 A82 1.88296 0.00010 0.00019 -0.00010 0.00009 1.88305 A83 1.90181 0.00005 0.00012 -0.00008 0.00004 1.90185 A84 2.01101 0.00071 -0.00116 0.00140 0.00024 2.01125 A85 1.72397 0.00033 0.00020 0.00131 0.00151 1.72548 A86 2.03736 -0.00083 0.00130 -0.00217 -0.00087 2.03649 A87 1.89252 -0.00032 0.00016 0.00051 0.00067 1.89319 A88 1.87368 0.00022 -0.00015 0.00001 -0.00014 1.87355 A89 1.91559 -0.00015 -0.00039 -0.00092 -0.00131 1.91428 A90 1.88030 0.00100 -0.00310 0.00073 -0.00237 1.87793 A91 1.85474 0.00057 0.00026 -0.00025 0.00000 1.85474 A92 1.74175 -0.00105 0.00113 -0.00130 -0.00017 1.74157 A93 2.14925 0.00012 0.00251 0.00041 0.00293 2.15218 A94 1.96418 -0.00042 0.00039 0.00006 0.00046 1.96464 A95 1.82849 -0.00044 -0.00138 -0.00005 -0.00143 1.82706 A96 2.06138 -0.00138 0.00019 -0.00178 -0.00160 2.05978 A97 1.94326 -0.00084 0.00058 -0.00103 -0.00045 1.94281 A98 1.86269 0.00061 -0.00025 0.00075 0.00050 1.86319 A99 1.93889 -0.00012 0.00009 -0.00007 0.00002 1.93891 A100 1.90111 0.00016 -0.00003 0.00041 0.00038 1.90149 A101 1.89638 0.00045 -0.00055 0.00086 0.00031 1.89669 A102 1.92116 -0.00027 0.00018 -0.00095 -0.00076 1.92039 A103 2.05267 -0.00030 -0.00024 -0.00085 -0.00109 2.05159 A104 1.93176 0.00019 -0.00011 0.00031 0.00020 1.93196 A105 1.87133 -0.00008 0.00023 0.00007 0.00029 1.87163 A106 1.93643 0.00009 -0.00059 -0.00000 -0.00059 1.93584 A107 1.91593 -0.00010 0.00003 -0.00020 -0.00017 1.91577 A108 1.90654 -0.00007 0.00020 -0.00007 0.00012 1.90667 A109 1.90135 -0.00003 0.00025 -0.00011 0.00014 1.90149 A110 3.23299 -0.00199 0.00067 -0.00113 -0.00045 3.23254 A111 3.18313 -0.00138 -0.00041 -0.00114 -0.00155 3.18158 A112 2.87785 0.00042 0.00027 0.00061 0.00087 2.87872 A113 3.04812 0.00063 -0.00086 0.00126 0.00041 3.04854 D1 0.18940 -0.00016 -0.00858 -0.00404 -0.01262 0.17678 D2 2.55840 -0.00182 -0.00906 -0.00385 -0.01291 2.54549 D3 -1.86111 -0.00061 -0.00875 -0.00375 -0.01250 -1.87361 D4 -0.62203 0.00032 0.00289 0.00047 0.00336 -0.61868 D5 -3.01655 -0.00010 0.00264 0.00093 0.00357 -3.01298 D6 1.40657 0.00064 0.00284 -0.00004 0.00280 1.40937 D7 0.56707 0.00063 0.00785 0.00587 0.01371 0.58078 D8 -1.50980 0.00022 0.00660 0.00677 0.01337 -1.49643 D9 2.72067 0.00130 0.00803 0.00630 0.01433 2.73500 D10 3.04309 -0.00098 0.00208 -0.00077 0.00131 3.04441 D11 -1.18727 -0.00100 0.00203 -0.00059 0.00145 -1.18582 D12 0.84867 -0.00045 0.00067 0.00156 0.00223 0.85090 D13 -1.08744 -0.00038 0.00166 -0.00045 0.00120 -1.08623 D14 0.96538 -0.00040 0.00161 -0.00026 0.00134 0.96673 D15 3.00133 0.00015 0.00024 0.00188 0.00212 3.00344 D16 0.96735 -0.00027 0.00377 -0.00196 0.00180 0.96916 D17 3.02018 -0.00029 0.00372 -0.00178 0.00194 3.02212 D18 -1.22707 0.00026 0.00235 0.00036 0.00272 -1.22435 D19 2.48691 -0.00187 -0.00281 -0.00038 -0.00318 2.48373 D20 -1.74132 -0.00091 -0.00191 -0.00116 -0.00307 -1.74439 D21 0.30140 -0.00063 -0.00076 -0.00232 -0.00306 0.29834 D22 -0.83535 -0.00018 0.00191 0.00011 0.00202 -0.83333 D23 -2.79711 0.00058 0.00160 0.00033 0.00193 -2.79518 D24 1.26788 0.00007 0.00168 0.00038 0.00206 1.26994 D25 -2.99743 -0.00006 0.00066 0.00210 0.00277 -2.99466 D26 1.32399 0.00070 0.00036 0.00232 0.00268 1.32667 D27 -0.89421 0.00019 0.00043 0.00238 0.00281 -0.89140 D28 1.29221 0.00009 0.00088 0.00152 0.00241 1.29462 D29 -0.66955 0.00084 0.00058 0.00175 0.00232 -0.66724 D30 -2.88775 0.00034 0.00065 0.00180 0.00245 -2.88530 D31 2.42181 -0.00161 0.00299 0.00061 0.00361 2.42542 D32 -1.84580 -0.00227 0.00103 0.00180 0.00283 -1.84297 D33 0.19528 0.00014 0.00096 0.00203 0.00299 0.19827 D34 0.52322 -0.00292 -0.00067 0.00030 -0.00036 0.52286 D35 -2.99862 -0.00184 0.00048 0.00148 0.00196 -2.99666 D36 2.58625 -0.00217 -0.00068 0.00046 -0.00023 2.58602 D37 -0.93559 -0.00108 0.00046 0.00164 0.00209 -0.93350 D38 -1.49540 -0.00276 -0.00176 0.00087 -0.00089 -1.49629 D39 1.26595 -0.00167 -0.00061 0.00205 0.00143 1.26738 D40 -0.60070 -0.00037 -0.00036 -0.00123 -0.00159 -0.60230 D41 -2.69860 -0.00052 -0.00018 -0.00265 -0.00283 -2.70143 D42 1.42576 0.00004 -0.00153 -0.00080 -0.00233 1.42343 D43 -2.76085 -0.00022 -0.00270 0.00034 -0.00237 -2.76322 D44 1.42444 -0.00037 -0.00252 -0.00108 -0.00361 1.42083 D45 -0.73439 0.00019 -0.00387 0.00077 -0.00310 -0.73749 D46 1.43114 -0.00039 0.00027 -0.00111 -0.00084 1.43030 D47 -0.66676 -0.00054 0.00045 -0.00253 -0.00208 -0.66884 D48 -2.82559 0.00002 -0.00090 -0.00068 -0.00157 -2.82716 D49 -0.26933 0.00033 0.00214 -0.00011 0.00207 -0.26726 D50 2.83165 0.00144 0.00122 0.00035 0.00162 2.83327 D51 -3.10379 -0.00041 0.00182 -0.00138 0.00042 -3.10337 D52 -0.00281 0.00070 0.00090 -0.00093 -0.00003 -0.00284 D53 -2.82804 -0.00108 -0.00158 0.00006 -0.00148 -2.82952 D54 0.34723 -0.00125 -0.00168 -0.00033 -0.00198 0.34525 D55 -0.02329 0.00018 -0.00017 0.00093 0.00077 -0.02252 D56 -3.13121 0.00001 -0.00027 0.00054 0.00027 -3.13094 D57 0.02781 -0.00127 -0.00124 0.00052 -0.00072 0.02709 D58 -2.97062 -0.00065 0.00205 -0.00050 0.00155 -2.96907 D59 3.12779 -0.00011 -0.00222 0.00103 -0.00118 3.12661 D60 0.12936 0.00051 0.00107 0.00001 0.00109 0.13045 D61 2.96543 0.00025 0.00156 -0.00052 0.00104 2.96648 D62 -0.04206 0.00134 0.00109 0.00011 0.00120 -0.04086 D63 -0.37064 0.00063 -0.00331 0.00145 -0.00186 -0.37250 D64 2.90506 0.00173 -0.00377 0.00208 -0.00170 2.90335 D65 0.95164 -0.00126 0.00028 0.00006 0.00034 0.95198 D66 -2.29045 -0.00030 -0.00042 0.00157 0.00116 -2.28928 D67 -1.98249 -0.00133 0.00535 -0.00190 0.00346 -1.97904 D68 1.05861 -0.00037 0.00466 -0.00039 0.00427 1.06289 D69 -1.97816 -0.00000 0.00305 -0.00203 0.00102 -1.97714 D70 -0.03641 0.00016 0.00311 -0.00021 0.00290 -0.03351 D71 1.96101 0.00055 0.00328 -0.00085 0.00243 1.96344 D72 1.31871 -0.00138 0.00966 -0.00454 0.00511 1.32382 D73 -3.02272 -0.00122 0.00972 -0.00273 0.00699 -3.01574 D74 -1.02530 -0.00083 0.00989 -0.00337 0.00651 -1.01879 D75 -0.03748 0.00079 0.00034 0.00067 0.00100 -0.03647 D76 -3.13904 0.00092 0.00027 0.00057 0.00084 -3.13820 D77 2.95738 -0.00037 0.00085 -0.00000 0.00084 2.95822 D78 -0.14418 -0.00025 0.00077 -0.00010 0.00068 -0.14350 D79 0.04068 -0.00095 -0.00056 -0.00067 -0.00123 0.03946 D80 -3.13439 -0.00080 -0.00044 -0.00031 -0.00075 -3.13514 D81 -2.98271 -0.00002 -0.00094 -0.00023 -0.00117 -2.98388 D82 0.12540 0.00013 -0.00082 0.00013 -0.00069 0.12471 D83 -3.06176 0.00012 0.00106 0.00056 0.00162 -3.06015 D84 0.08266 0.00025 -0.00066 0.00027 -0.00040 0.08226 D85 0.11601 0.00022 0.00101 0.00045 0.00146 0.11747 D86 -3.02275 0.00035 -0.00071 0.00016 -0.00056 -3.02331 D87 -3.08623 -0.00018 0.00189 -0.00143 0.00046 -3.08577 D88 0.02090 -0.00004 0.00046 -0.00037 0.00010 0.02100 D89 0.05835 -0.00004 0.00007 -0.00173 -0.00166 0.05668 D90 -3.11771 0.00009 -0.00135 -0.00067 -0.00203 -3.11974 D91 -2.96420 -0.00033 0.00764 -0.00568 0.00181 -2.96240 D92 -0.49778 0.00016 -0.01386 0.00791 -0.00580 -0.50358 D93 0.21035 -0.00045 0.00900 -0.00669 0.00216 0.21252 D94 2.67678 0.00004 -0.01250 0.00691 -0.00544 2.67133 D95 -0.05862 -0.00013 -0.00032 0.00030 -0.00001 -0.05863 D96 3.04766 0.00001 -0.00179 0.00140 -0.00039 3.04727 D97 3.08747 0.00027 0.00064 0.00025 0.00090 3.08837 D98 -0.01375 0.00008 0.00051 -0.00020 0.00030 -0.01344 D99 0.76677 -0.00041 -0.00033 -0.00052 -0.00085 0.76592 D100 2.88368 -0.00016 0.00036 -0.00043 -0.00008 2.88360 D101 -1.24557 -0.00056 0.00059 -0.00079 -0.00020 -1.24577 D102 -1.19027 -0.00026 0.00006 -0.00123 -0.00117 -1.19144 D103 0.92663 -0.00001 0.00075 -0.00115 -0.00040 0.92624 D104 3.08057 -0.00041 0.00098 -0.00151 -0.00052 3.08005 D105 2.97940 -0.00034 -0.00180 -0.00068 -0.00248 2.97692 D106 -1.18688 -0.00009 -0.00111 -0.00060 -0.00171 -1.18858 D107 0.96707 -0.00049 -0.00088 -0.00096 -0.00184 0.96523 D108 -2.52868 -0.00144 -0.00932 -0.00196 -0.01128 -2.53996 D109 -0.43626 -0.00083 -0.01037 -0.00093 -0.01130 -0.44756 D110 1.66997 -0.00084 -0.00879 -0.00139 -0.01019 1.65978 D111 2.31773 0.00067 0.01954 0.00746 0.02700 2.34473 D112 -0.01631 -0.00060 0.01837 0.00660 0.02497 0.00866 D113 -1.91261 0.00009 0.01937 0.00721 0.02658 -1.88603 D114 0.38127 -0.00023 -0.00829 0.00232 -0.00598 0.37529 D115 2.45579 -0.00035 -0.00928 0.00241 -0.00688 2.44890 D116 -1.80643 -0.00007 -0.01102 0.00249 -0.00853 -1.81496 D117 -3.03101 0.00041 -0.00816 0.00309 -0.00507 -3.03608 D118 -0.95649 0.00029 -0.00915 0.00319 -0.00597 -0.96246 D119 1.06447 0.00057 -0.01089 0.00327 -0.00762 1.05686 D120 -2.48351 -0.00027 -0.00414 -0.00358 -0.00771 -2.49122 D121 -0.45149 -0.00011 -0.00504 -0.00212 -0.00716 -0.45865 D122 1.60912 0.00002 -0.00472 -0.00274 -0.00745 1.60167 D123 -0.44807 -0.00004 -0.00546 -0.00296 -0.00843 -0.45650 D124 1.58394 0.00011 -0.00636 -0.00150 -0.00788 1.57606 D125 -2.63863 0.00024 -0.00604 -0.00213 -0.00817 -2.64680 D126 1.58659 -0.00016 -0.00770 -0.00311 -0.01080 1.57579 D127 -2.66458 -0.00000 -0.00860 -0.00165 -0.01025 -2.67483 D128 -0.60397 0.00013 -0.00828 -0.00227 -0.01054 -0.61451 D129 -2.91676 0.00024 0.00346 -0.00520 -0.00174 -2.91850 D130 -0.85536 0.00016 0.00280 -0.00414 -0.00134 -0.85670 D131 1.20950 -0.00005 0.00289 -0.00487 -0.00199 1.20751 D132 0.48858 -0.00019 0.00319 -0.00581 -0.00262 0.48596 D133 2.54997 -0.00027 0.00253 -0.00475 -0.00221 2.54776 D134 -1.66834 -0.00047 0.00262 -0.00548 -0.00287 -1.67121 D135 -3.03608 0.00069 0.00295 -0.00218 0.00078 -3.03530 D136 -1.02479 0.00079 0.00282 -0.00025 0.00257 -1.02223 D137 1.02477 0.00046 0.00305 -0.00146 0.00159 1.02636 D138 0.19898 0.00006 0.00381 -0.00344 0.00037 0.19935 D139 2.21027 0.00016 0.00367 -0.00152 0.00215 2.21242 D140 -2.02335 -0.00017 0.00391 -0.00273 0.00118 -2.02217 D141 -1.41130 0.00022 -0.00553 0.01216 0.00663 -1.40466 D142 0.57790 0.00065 -0.00833 0.01233 0.00400 0.58190 D143 2.95472 0.00008 -0.00580 0.01289 0.00709 2.96180 D144 1.20792 0.00011 -0.00619 0.00609 -0.00011 1.20781 D145 -3.00268 0.00021 -0.00607 0.00647 0.00041 -3.00227 D146 -0.90827 0.00019 -0.00595 0.00575 -0.00020 -0.90847 D147 0.80975 0.00007 -0.00307 0.00212 -0.00094 0.80881 D148 2.89907 0.00001 -0.00295 0.00210 -0.00085 2.89822 D149 -1.30980 -0.00003 -0.00284 0.00201 -0.00084 -1.31064 Item Value Threshold Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.101878 0.001800 NO RMS Displacement 0.016137 0.001200 NO Predicted change in Energy=-6.431274D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:35:05 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.101474 14.230156 -1.531638 2 8 0 21.028325 13.957308 -2.661931 3 8 0 20.173808 13.568669 -0.163963 4 8 0 20.098408 15.877267 -1.173141 5 6 0 20.731986 16.835098 -2.030250 6 1 0 20.659094 16.525957 -3.076828 7 1 0 21.794379 16.906796 -1.767873 8 6 0 20.129709 18.219031 -1.829608 9 1 0 20.715363 18.926475 -2.431672 10 8 0 18.734171 18.281465 -2.308414 11 6 0 17.962266 19.085462 -1.453179 12 1 0 17.284058 19.713823 -2.034361 13 7 0 17.078112 18.173775 -0.620649 14 6 0 17.465046 16.916027 -0.290572 15 1 0 18.284631 16.406314 -0.782585 16 7 0 16.762634 16.422176 0.720340 17 6 0 15.840903 17.400304 1.048174 18 6 0 14.716065 17.352087 1.918745 19 8 0 14.274844 16.398130 2.568615 20 7 0 14.058851 18.605375 1.935993 21 1 0 13.289134 18.667199 2.593900 22 6 0 14.389940 19.689558 1.147899 23 7 0 13.681241 20.842998 1.352919 24 1 0 13.840848 21.554417 0.650856 25 1 0 12.729475 20.783000 1.689670 26 7 0 15.357737 19.674057 0.258541 27 6 0 16.051127 18.513880 0.235758 28 6 0 19.992691 18.701937 -0.386254 29 1 0 19.539198 17.890752 0.178005 30 6 0 18.936398 19.807993 -0.525497 31 1 0 18.508011 20.110446 0.430969 32 1 0 19.353576 20.684995 -1.034104 33 8 0 21.184000 19.059471 0.248646 34 78 0 17.470607 14.655893 1.508936 35 7 0 19.354082 15.448941 1.835743 36 7 0 15.484939 13.937526 1.356776 37 7 0 18.444582 12.824809 1.793310 38 1 0 17.872906 11.997471 1.624485 39 1 0 19.163309 12.900113 1.018350 40 1 0 18.916726 12.690992 2.688118 41 1 0 15.307233 13.067233 1.858088 42 1 0 14.898921 14.674691 1.785919 43 1 0 15.194764 13.805633 0.386755 44 1 0 19.476457 16.500694 1.904544 45 1 0 19.716178 15.111989 2.730223 46 1 0 19.974553 15.073224 1.096974 47 15 0 21.237459 18.709111 1.917626 48 8 0 22.553588 18.073440 2.202248 49 8 0 19.901395 18.058451 2.260618 50 8 0 21.128031 20.227366 2.524562 51 6 0 22.311371 21.021158 2.559987 52 1 0 22.632396 21.304959 1.548137 53 1 0 22.066588 21.927309 3.122305 54 1 0 23.130380 20.485573 3.050131 55 8 0 18.516298 14.038892 -1.978660 56 6 0 18.153672 14.419338 -3.308583 57 1 0 18.873516 14.026749 -4.032847 58 1 0 17.162721 13.999733 -3.507070 59 1 0 18.103722 15.512829 -3.403929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0993489 0.0948932 0.0692812 Leave Link 202 at Mon Dec 8 20:35:05 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4930.6553610267 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:35:05 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54266. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.67D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:35:06 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:35:06 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.015172 0.017971 -0.025922 Rot= 1.000000 -0.000364 0.000025 0.000268 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30771784626 Leave Link 401 at Mon Dec 8 20:35:08 2025, MaxMem= 4026531840 cpu: 39.6 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51850286139 DIIS: error= 8.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51850286139 IErMin= 1 ErrMin= 8.19D-04 ErrMax= 8.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.269 Goal= None Shift= 0.000 RMSDP=7.11D-05 MaxDP=4.15D-03 OVMax= 6.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.11D-05 CP: 1.00D+00 E= -2465.51937041959 Delta-E= -0.000867558200 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51937041959 IErMin= 2 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 5.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.107D+01 Coeff: -0.660D-01 0.107D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=3.98D-04 DE=-8.68D-04 OVMax= 7.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.13D-06 CP: 1.00D+00 1.08D+00 E= -2465.51937511025 Delta-E= -0.000004690659 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.51937511025 IErMin= 2 ErrMin= 6.43D-05 ErrMax= 6.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 6.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-01 0.582D+00 0.458D+00 Coeff: -0.405D-01 0.582D+00 0.458D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=3.43D-04 DE=-4.69D-06 OVMax= 4.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 1.00D+00 1.08D+00 4.88D-01 E= -2465.51937917976 Delta-E= -0.000004069511 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51937917976 IErMin= 4 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 5.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.153D+00 0.276D+00 0.582D+00 Coeff: -0.113D-01 0.153D+00 0.276D+00 0.582D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=1.57D-04 DE=-4.07D-06 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.08D+00 5.91D-01 6.62D-01 E= -2465.51937970895 Delta-E= -0.000000529186 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51937970895 IErMin= 5 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 7.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.461D-01 0.132D+00 0.358D+00 0.467D+00 Coeff: -0.360D-02 0.461D-01 0.132D+00 0.358D+00 0.467D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=5.53D-05 DE=-5.29D-07 OVMax= 5.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 1.00D+00 1.08D+00 5.98D-01 7.48D-01 6.04D-01 E= -2465.51937978327 Delta-E= -0.000000074320 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51937978327 IErMin= 6 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 9.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.162D-02 0.275D-01 0.103D+00 0.256D+00 0.616D+00 Coeff: -0.107D-03-0.162D-02 0.275D-01 0.103D+00 0.256D+00 0.616D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.80D-05 DE=-7.43D-08 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.08D+00 6.03D-01 7.56D-01 6.78D-01 CP: 7.26D-01 E= -2465.51937978992 Delta-E= -0.000000006647 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51937978992 IErMin= 7 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.553D-02 0.329D-02 0.244D-01 0.101D+00 0.348D+00 Coeff-Com: 0.529D+00 Coeff: 0.271D-03-0.553D-02 0.329D-02 0.244D-01 0.101D+00 0.348D+00 Coeff: 0.529D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=9.04D-06 DE=-6.65D-09 OVMax= 8.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 1.08D+00 6.04D-01 7.60D-01 6.85D-01 CP: 8.20D-01 7.78D-01 E= -2465.51937979044 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51937979044 IErMin= 8 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 9.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.303D-02-0.111D-02 0.234D-02 0.290D-01 0.129D+00 Coeff-Com: 0.304D+00 0.539D+00 Coeff: 0.169D-03-0.303D-02-0.111D-02 0.234D-02 0.290D-01 0.129D+00 Coeff: 0.304D+00 0.539D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=4.60D-06 DE=-5.19D-10 OVMax= 4.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.08D+00 6.04D-01 7.61D-01 6.94D-01 CP: 8.31D-01 8.84D-01 8.10D-01 E= -2465.51937979050 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51937979050 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-04-0.419D-03-0.145D-02-0.469D-02-0.785D-02-0.839D-02 Coeff-Com: 0.530D-01 0.336D+00 0.634D+00 Coeff: 0.342D-04-0.419D-03-0.145D-02-0.469D-02-0.785D-02-0.839D-02 Coeff: 0.530D-01 0.336D+00 0.634D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.86D-06 DE=-5.91D-11 OVMax= 3.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.56D-09 CP: 1.00D+00 1.08D+00 6.04D-01 7.62D-01 6.97D-01 CP: 8.47D-01 9.22D-01 9.73D-01 7.98D-01 E= -2465.51937979061 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51937979061 IErMin=10 ErrMin= 5.22D-08 ErrMax= 5.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-05 0.314D-03-0.691D-03-0.335D-02-0.102D-01-0.287D-01 Coeff-Com: -0.224D-01 0.113D+00 0.397D+00 0.555D+00 Coeff: -0.962D-05 0.314D-03-0.691D-03-0.335D-02-0.102D-01-0.287D-01 Coeff: -0.224D-01 0.113D+00 0.397D+00 0.555D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=1.03D-06 DE=-1.15D-10 OVMax= 1.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.26D-09 CP: 1.00D+00 1.08D+00 6.04D-01 7.62D-01 6.97D-01 CP: 8.52D-01 9.44D-01 1.01D+00 9.06D-01 6.50D-01 E= -2465.51937979035 Delta-E= 0.000000000256 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2465.51937979061 IErMin=11 ErrMin= 1.78D-08 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-13 BMatP= 5.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.244D-03-0.230D-03-0.139D-02-0.508D-02-0.161D-01 Coeff-Com: -0.204D-01 0.217D-01 0.150D+00 0.327D+00 0.544D+00 Coeff: -0.101D-04 0.244D-03-0.230D-03-0.139D-02-0.508D-02-0.161D-01 Coeff: -0.204D-01 0.217D-01 0.150D+00 0.327D+00 0.544D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=3.47D-07 DE= 2.56D-10 OVMax= 3.51D-07 SCF Done: E(RB3LYP) = -2465.51937979 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0386 KE= 2.373858049727D+03 PE=-1.563106157588D+04 EE= 5.861028785331D+03 Leave Link 502 at Mon Dec 8 20:35:42 2025, MaxMem= 4026531840 cpu: 825.0 elap: 34.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:35:42 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= 19306 NPrTT= 120500 LenC2= 16216 LenP2D= 54266. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:35:43 2025, MaxMem= 4026531840 cpu: 9.0 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:35:43 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:35:53 2025, MaxMem= 4026531840 cpu: 251.4 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.19151391D+00 3.79047508D-02 6.63967647D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000232671 0.001830049 0.001121774 2 8 0.000101967 0.000052763 -0.000090656 3 8 0.000877920 0.000162797 0.000588501 4 8 -0.000433582 -0.001216555 -0.001984939 5 6 -0.000179461 -0.000537057 0.001564085 6 1 -0.000070786 -0.000033881 -0.000164462 7 1 0.000054225 0.000109029 -0.000488340 8 6 -0.001369442 0.000424489 -0.001304907 9 1 0.000541894 0.000172416 0.000270667 10 8 0.002677578 -0.000402723 -0.000382989 11 6 -0.003647758 -0.001331678 0.000231896 12 1 0.000300673 0.000098652 -0.000044198 13 7 0.000677126 0.003191923 0.001097244 14 6 0.000348445 -0.000699180 -0.000407231 15 1 -0.000719784 -0.000181413 0.000358928 16 7 0.002697452 0.001902938 -0.003477842 17 6 -0.000710640 -0.001480863 0.001826993 18 6 -0.000161131 -0.000464445 -0.000129922 19 8 -0.000024184 0.000157032 -0.000161347 20 7 0.000090098 -0.000010327 -0.000007264 21 1 0.000113727 0.000098660 0.000057739 22 6 -0.000453943 0.001488888 0.000509299 23 7 -0.000471975 -0.001260032 -0.000856897 24 1 0.000421394 -0.000040343 0.000426084 25 1 0.000339835 0.000096031 0.000087608 26 7 0.000153386 -0.000101539 -0.000397087 27 6 -0.000703539 -0.000891657 0.000301960 28 6 0.000907537 0.001786506 0.001996427 29 1 0.000528239 0.000637169 -0.000088001 30 6 0.000437889 -0.001515726 -0.001891277 31 1 -0.000471418 0.000245770 0.000122647 32 1 0.000036814 0.000116468 0.000432967 33 8 -0.000294984 -0.001553730 0.000737953 34 78 -0.000463361 -0.000169375 0.001689543 35 7 0.001818854 -0.002011316 -0.001201164 36 7 -0.000371068 -0.000413603 0.000223708 37 7 -0.002264440 -0.000054217 -0.000195946 38 1 0.000164028 -0.000134855 0.000101972 39 1 0.000375842 -0.000275238 -0.000458354 40 1 0.000117628 0.000425148 0.000342611 41 1 -0.000011593 0.000035691 -0.000238267 42 1 0.000318725 -0.000159536 -0.000015647 43 1 0.000029973 0.000115915 -0.000020193 44 1 0.000122923 0.000420134 -0.000119623 45 1 0.000062647 0.000092394 0.000164993 46 1 -0.000870351 0.000587655 0.000285088 47 15 0.001607370 -0.000277808 -0.001745409 48 8 -0.000314587 0.000355372 0.000753205 49 8 -0.000429977 0.000300917 0.000632638 50 8 -0.000626452 0.000567248 0.000261187 51 6 0.000585395 0.000180441 -0.000564345 52 1 -0.000609558 -0.000223626 0.000154695 53 1 0.000296364 0.000083891 0.000215625 54 1 -0.000134653 -0.000039651 0.000148108 55 8 -0.000992705 -0.000078569 -0.000181897 56 6 0.000314767 -0.000091056 0.000059384 57 1 -0.000077822 0.000030083 -0.000084507 58 1 -0.000002109 -0.000007802 0.000037538 59 1 -0.000006741 -0.000108666 -0.000100355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647758 RMS 0.000889152 Leave Link 716 at Mon Dec 8 20:35:53 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 0.003408658 RMS 0.000832619 Search for a local minimum. Step number 119 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83262D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 DE= -9.86D-05 DEPred=-6.43D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 1.8783D+00 2.1707D-01 Trust test= 1.53D+00 RLast= 7.24D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 ITU= 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -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 0 1 1 1 1 1 1 1 1 0 1 1 1 Eigenvalues --- 0.00042 0.00119 0.00138 0.00238 0.00281 Eigenvalues --- 0.00350 0.00509 0.00620 0.00861 0.01061 Eigenvalues --- 0.01215 0.01281 0.01462 0.01631 0.01709 Eigenvalues --- 0.01778 0.01790 0.01921 0.02037 0.02115 Eigenvalues --- 0.02281 0.02415 0.02582 0.02767 0.03084 Eigenvalues --- 0.03087 0.03289 0.03452 0.03557 0.03619 Eigenvalues --- 0.03804 0.03897 0.04125 0.04347 0.04591 Eigenvalues --- 0.05030 0.05098 0.05260 0.05679 0.05974 Eigenvalues --- 0.06095 0.06160 0.06343 0.06660 0.06979 Eigenvalues --- 0.07039 0.07686 0.08014 0.08630 0.09210 Eigenvalues --- 0.09859 0.09938 0.10272 0.10440 0.10987 Eigenvalues --- 0.11542 0.11634 0.11988 0.12087 0.12378 Eigenvalues --- 0.13008 0.13812 0.14260 0.14380 0.14994 Eigenvalues --- 0.15281 0.15365 0.15679 0.15719 0.15761 Eigenvalues --- 0.15879 0.15935 0.15982 0.15992 0.16024 Eigenvalues --- 0.16085 0.16138 0.16269 0.16421 0.16487 Eigenvalues --- 0.16631 0.16900 0.17075 0.17473 0.18134 Eigenvalues --- 0.18309 0.19143 0.19520 0.20261 0.21100 Eigenvalues --- 0.21806 0.21976 0.22372 0.22678 0.23545 Eigenvalues --- 0.24133 0.24265 0.24600 0.24939 0.24974 Eigenvalues --- 0.25008 0.25249 0.26379 0.26750 0.26951 Eigenvalues --- 0.28212 0.28287 0.29389 0.30152 0.30847 Eigenvalues --- 0.32366 0.32753 0.33259 0.33585 0.34080 Eigenvalues --- 0.34142 0.34191 0.34310 0.34334 0.34391 Eigenvalues --- 0.34442 0.34467 0.34547 0.34627 0.34743 Eigenvalues --- 0.35194 0.35245 0.35404 0.35984 0.36302 Eigenvalues --- 0.36808 0.36946 0.38354 0.39592 0.41307 Eigenvalues --- 0.41839 0.42535 0.42859 0.43264 0.43340 Eigenvalues --- 0.43469 0.43508 0.43642 0.43804 0.43975 Eigenvalues --- 0.44302 0.44352 0.45354 0.46556 0.47037 Eigenvalues --- 0.48090 0.49742 0.51063 0.51698 0.53063 Eigenvalues --- 0.55267 0.56720 0.58755 0.61447 0.62864 Eigenvalues --- 0.65297 0.66795 0.67179 0.72870 0.78394 Eigenvalues --- 0.89039 1.00958 1.38600 2.07021 4.97054 Eigenvalues --- 16.31044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.47637186D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.86D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2823022675D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.10D-07 Info= 0 Equed=N FErr= 4.71D-09 BErr= 5.23D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.85D-07 Info= 0 Equed=N FErr= 3.02D-09 BErr= 5.08D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.87D-07 Info= 0 Equed=N FErr= 4.67D-10 BErr= 5.90D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.99D-07 Info= 0 Equed=N FErr= 4.24D-10 BErr= 5.47D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.83D-06 Info= 0 Equed=N FErr= 1.41D-10 BErr= 2.84D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.67D-06 Info= 0 Equed=N FErr= 2.58D-11 BErr= 5.56D-17 Old DIIS coefficients: 4.83597 -0.67211 -3.27085 -2.63239 2.73939 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.39393 -1.66878 -1.54286 1.60557 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12426366 RMS(Int)= 0.00535083 Iteration 2 RMS(Cart)= 0.02601896 RMS(Int)= 0.00028625 Iteration 3 RMS(Cart)= 0.00052559 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004325 ITry= 1 IFail=0 DXMaxC= 9.59D-01 DCOld= 1.00D+10 DXMaxT= 1.12D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80995 0.00012 -0.00032 0.00009 -0.00023 2.80972 R2 2.87421 0.00050 0.00322 0.00109 0.00431 2.87852 R3 3.18547 -0.00204 -0.00011 -0.00128 -0.00139 3.18407 R4 3.13330 0.00083 -0.00239 -0.00080 -0.00318 3.13012 R5 2.70798 -0.00057 -0.00024 -0.00167 -0.00191 2.70608 R6 2.06682 0.00017 -0.00034 0.00029 -0.00005 2.06677 R7 2.07238 -0.00006 0.00032 0.00022 0.00054 2.07292 R8 2.87727 -0.00040 0.00052 0.00013 0.00066 2.87793 R9 2.07522 0.00025 -0.00021 0.00019 -0.00002 2.07520 R10 2.79058 0.00021 0.00014 -0.00168 -0.00155 2.78904 R11 2.88779 0.00112 0.00022 0.00123 0.00144 2.88922 R12 2.65483 0.00140 -0.00532 -0.00030 -0.00561 2.64922 R13 2.06368 -0.00011 -0.00002 -0.00012 -0.00014 2.06354 R14 2.86965 -0.00064 0.00859 0.00187 0.01046 2.88012 R15 2.88552 0.00044 -0.00193 -0.00090 -0.00283 2.88269 R16 2.56377 0.00154 -0.00138 0.00020 -0.00119 2.56257 R17 2.60741 0.00016 -0.00135 -0.00001 -0.00139 2.60603 R18 2.04720 -0.00062 0.00091 -0.00026 0.00065 2.04784 R19 2.50645 -0.00108 0.00256 0.00010 0.00268 2.50913 R20 2.61425 0.00006 -0.00079 -0.00038 -0.00114 2.61311 R21 3.89250 0.00123 0.00170 0.00053 0.00224 3.89474 R22 2.68945 -0.00002 0.00098 0.00028 0.00126 2.69071 R23 2.63498 0.00010 -0.00021 -0.00003 -0.00025 2.63472 R24 2.33520 -0.00020 -0.00103 -0.00058 -0.00161 2.33360 R25 2.67445 0.00018 0.00024 0.00049 0.00073 2.67519 R26 1.91705 -0.00004 0.00007 -0.00001 0.00006 1.91711 R27 2.60903 0.00007 -0.00036 -0.00016 -0.00052 2.60851 R28 2.58741 -0.00122 0.00350 -0.00032 0.00318 2.59059 R29 2.48399 0.00013 -0.00100 0.00002 -0.00098 2.48301 R30 1.91272 -0.00026 0.00111 0.00004 0.00115 1.91388 R31 1.91120 -0.00030 0.00138 0.00006 0.00144 1.91264 R32 2.55450 -0.00005 0.00082 -0.00003 0.00079 2.55530 R33 2.05456 -0.00074 0.00078 0.00037 0.00115 2.05571 R34 2.90213 -0.00161 0.00223 0.00117 0.00340 2.90553 R35 2.63896 0.00018 -0.00265 -0.00138 -0.00403 2.63493 R36 2.06129 0.00036 -0.00027 0.00015 -0.00012 2.06118 R37 2.07169 -0.00009 0.00011 0.00001 0.00012 2.07181 R38 3.22424 -0.00032 0.00626 0.00199 0.00825 3.23249 R39 3.91096 0.00055 -0.00125 0.00013 -0.00112 3.90984 R40 4.00073 0.00018 0.00135 0.00057 0.00192 4.00264 R41 3.95597 -0.00077 0.00098 -0.00139 -0.00042 3.95555 R42 2.00515 0.00042 -0.00135 -0.00110 -0.00245 2.00270 R43 1.93154 0.00014 0.00035 0.00022 0.00057 1.93211 R44 1.95651 -0.00094 0.00227 0.00054 0.00281 1.95932 R45 1.92743 -0.00015 -0.00024 -0.00020 -0.00044 1.92699 R46 1.95565 -0.00030 -0.00086 -0.00065 -0.00151 1.95414 R47 1.92950 -0.00000 -0.00004 -0.00007 -0.00011 1.92939 R48 1.92697 0.00000 -0.00023 -0.00004 -0.00026 1.92671 R49 2.00240 0.00057 -0.00185 -0.00167 -0.00352 1.99888 R50 1.92855 0.00030 0.00038 0.00042 0.00080 1.92935 R51 2.81391 -0.00029 -0.00259 -0.00236 -0.00496 2.80895 R52 2.88211 0.00039 -0.00278 -0.00187 -0.00465 2.87746 R53 3.09676 0.00064 0.00074 0.00388 0.00462 3.10137 R54 2.69354 0.00011 0.00035 0.00039 0.00074 2.69428 R55 2.07650 -0.00038 -0.00051 -0.00045 -0.00096 2.07554 R56 2.06770 0.00011 0.00037 0.00033 0.00070 2.06840 R57 2.06825 -0.00001 0.00002 0.00001 0.00003 2.06828 R58 2.70233 -0.00002 0.00038 -0.00002 0.00036 2.70269 R59 2.06738 -0.00001 -0.00006 -0.00004 -0.00010 2.06728 R60 2.06789 -0.00000 -0.00003 0.00002 -0.00001 2.06788 R61 2.07639 -0.00010 -0.00009 -0.00011 -0.00020 2.07619 A1 2.18227 -0.00028 -0.00267 -0.00174 -0.00440 2.17787 A2 1.91994 -0.00018 -0.00006 -0.00052 -0.00057 1.91937 A3 1.94960 -0.00005 0.00205 0.00079 0.00284 1.95245 A4 1.80679 -0.00108 0.00259 0.00179 0.00439 1.81118 A5 1.81083 0.00083 0.00181 0.00090 0.00271 1.81354 A6 1.73991 0.00104 -0.00424 -0.00108 -0.00532 1.73459 A7 2.12364 0.00338 -0.00031 0.00127 0.00096 2.12460 A8 1.93259 0.00095 -0.00038 -0.00026 -0.00064 1.93195 A9 1.90595 0.00047 -0.00036 0.00214 0.00178 1.90774 A10 1.93246 -0.00201 -0.00269 0.00002 -0.00267 1.92979 A11 1.88808 -0.00028 0.00206 -0.00176 0.00030 1.88838 A12 1.93547 0.00093 0.00338 0.00017 0.00355 1.93903 A13 1.86737 -0.00006 -0.00200 -0.00033 -0.00232 1.86506 A14 1.87795 0.00105 0.00152 -0.00018 0.00132 1.87927 A15 1.94929 0.00030 0.00019 -0.00002 0.00023 1.94952 A16 2.03439 -0.00175 -0.00429 -0.00112 -0.00538 2.02901 A17 1.87443 -0.00067 -0.00030 0.00090 0.00059 1.87502 A18 1.94128 -0.00008 0.00169 -0.00104 0.00064 1.94192 A19 1.78048 0.00117 0.00133 0.00169 0.00301 1.78349 A20 1.92416 -0.00047 -0.00028 0.00035 0.00002 1.92418 A21 1.92468 0.00152 0.00141 -0.00022 0.00121 1.92589 A22 1.88606 -0.00140 0.00212 0.00088 0.00301 1.88907 A23 1.86515 -0.00099 0.00228 -0.00049 0.00177 1.86693 A24 1.85004 -0.00060 -0.00514 -0.00034 -0.00549 1.84455 A25 2.03449 -0.00171 0.00031 -0.00003 0.00028 2.03478 A26 1.89911 0.00321 -0.00089 0.00031 -0.00057 1.89854 A27 2.12223 0.00036 0.00563 0.00087 0.00655 2.12878 A28 2.24677 0.00029 -0.00568 -0.00342 -0.00913 2.23764 A29 1.86480 -0.00033 0.00037 -0.00011 0.00027 1.86507 A30 2.14298 0.00050 0.00003 0.00135 0.00134 2.14431 A31 1.96014 -0.00003 -0.00054 -0.00067 -0.00119 1.95895 A32 2.17927 -0.00042 0.00039 -0.00092 -0.00055 2.17872 A33 1.84440 0.00032 -0.00016 0.00103 0.00081 1.84521 A34 2.01424 0.00307 -0.00157 0.00326 0.00154 2.01578 A35 2.41068 -0.00341 -0.00035 -0.00704 -0.00744 2.40324 A36 2.27524 -0.00005 0.00094 0.00113 0.00205 2.27728 A37 1.90301 0.00014 -0.00032 -0.00085 -0.00114 1.90187 A38 2.09742 -0.00021 -0.00050 -0.00058 -0.00109 2.09633 A39 2.25241 0.00008 0.00012 0.00063 0.00074 2.25315 A40 1.92248 -0.00002 0.00000 -0.00029 -0.00028 1.92220 A41 2.10762 -0.00007 -0.00010 -0.00032 -0.00042 2.10720 A42 1.99788 -0.00002 0.00009 -0.00018 -0.00012 1.99776 A43 2.18595 0.00015 0.00054 0.00057 0.00110 2.18705 A44 2.09935 -0.00013 -0.00062 -0.00038 -0.00103 2.09833 A45 2.03973 0.00003 -0.00053 0.00010 -0.00044 2.03929 A46 2.15737 -0.00017 -0.00028 -0.00039 -0.00066 2.15671 A47 2.08557 0.00015 0.00073 0.00034 0.00107 2.08664 A48 1.98956 -0.00005 -0.00786 0.00165 -0.00605 1.98351 A49 2.07943 0.00025 -0.01006 0.00193 -0.00797 2.07145 A50 2.00539 0.00015 -0.01048 0.00165 -0.00863 1.99677 A51 1.98143 -0.00007 0.00033 -0.00025 0.00008 1.98151 A52 1.85146 -0.00004 0.00080 0.00065 0.00143 1.85290 A53 2.21906 -0.00023 -0.00100 -0.00146 -0.00246 2.21660 A54 2.21214 0.00028 0.00023 0.00079 0.00104 2.21317 A55 1.86692 0.00044 -0.00026 0.00039 0.00012 1.86704 A56 1.77586 -0.00101 0.00016 -0.00102 -0.00088 1.77498 A57 2.01954 0.00025 -0.00624 -0.00293 -0.00914 2.01040 A58 1.87289 -0.00052 0.00115 0.00013 0.00127 1.87416 A59 1.88693 -0.00012 0.00193 0.00012 0.00203 1.88896 A60 2.03039 0.00089 0.00332 0.00328 0.00658 2.03697 A61 1.72448 0.00184 -0.00140 0.00080 -0.00061 1.72388 A62 1.99696 -0.00039 0.00187 0.00083 0.00271 1.99967 A63 1.91712 -0.00068 -0.00166 -0.00085 -0.00252 1.91460 A64 1.97177 -0.00084 0.00214 0.00220 0.00432 1.97610 A65 1.93529 -0.00006 -0.00149 -0.00152 -0.00300 1.93229 A66 1.91180 0.00020 0.00025 -0.00135 -0.00110 1.91071 A67 2.00301 0.00309 -0.00355 -0.00149 -0.00504 1.99797 A68 1.61548 0.00200 0.00303 0.00068 0.00369 1.61917 A69 1.51184 -0.00099 0.00089 0.00025 0.00120 1.51304 A70 1.46088 -0.00042 -0.00320 0.00042 -0.00288 1.45800 A71 1.72070 -0.00084 -0.00074 -0.00152 -0.00219 1.71851 A72 2.08865 0.00005 0.01120 0.00183 0.01306 2.10172 A73 1.91162 0.00019 -0.00752 -0.00084 -0.00837 1.90325 A74 1.86886 -0.00033 -0.00457 -0.00191 -0.00656 1.86230 A75 1.80201 -0.00019 -0.00510 -0.00223 -0.00725 1.79476 A76 1.91437 0.00003 0.00582 0.00312 0.00892 1.92328 A77 1.86764 0.00033 -0.00095 -0.00013 -0.00122 1.86643 A78 2.00162 0.00024 0.00295 0.00284 0.00579 2.00741 A79 1.83341 -0.00032 -0.00169 -0.00272 -0.00440 1.82901 A80 1.95915 -0.00005 -0.00139 -0.00118 -0.00259 1.95656 A81 1.88107 -0.00001 -0.00054 0.00046 -0.00006 1.88102 A82 1.88305 0.00009 0.00050 0.00037 0.00086 1.88391 A83 1.90185 0.00003 0.00001 0.00015 0.00015 1.90200 A84 2.01125 0.00070 -0.00101 0.00266 0.00164 2.01289 A85 1.72548 0.00028 0.00523 0.00349 0.00872 1.73420 A86 2.03649 -0.00082 -0.00110 -0.00406 -0.00517 2.03132 A87 1.89319 -0.00031 0.00171 0.00194 0.00362 1.89681 A88 1.87355 0.00021 -0.00045 -0.00027 -0.00073 1.87281 A89 1.91428 -0.00009 -0.00409 -0.00347 -0.00752 1.90675 A90 1.87793 0.00117 -0.00978 -0.00492 -0.01471 1.86322 A91 1.85474 0.00094 0.00116 0.00235 0.00349 1.85823 A92 1.74157 -0.00106 0.00129 -0.00019 0.00108 1.74266 A93 2.15218 0.00004 0.01173 0.00712 0.01886 2.17104 A94 1.96464 -0.00055 0.00118 0.00016 0.00131 1.96594 A95 1.82706 -0.00071 -0.00727 -0.00567 -0.01294 1.81412 A96 2.05978 -0.00118 -0.00373 -0.00536 -0.00909 2.05069 A97 1.94281 -0.00079 -0.00097 -0.00220 -0.00317 1.93964 A98 1.86319 0.00055 0.00187 0.00180 0.00367 1.86686 A99 1.93891 -0.00014 0.00018 -0.00037 -0.00020 1.93872 A100 1.90149 0.00015 0.00088 0.00118 0.00206 1.90356 A101 1.89669 0.00043 0.00031 0.00127 0.00158 1.89826 A102 1.92039 -0.00019 -0.00228 -0.00169 -0.00397 1.91643 A103 2.05159 -0.00019 -0.00307 -0.00164 -0.00471 2.04688 A104 1.93196 0.00016 0.00038 0.00070 0.00108 1.93304 A105 1.87163 -0.00013 0.00055 0.00028 0.00083 1.87245 A106 1.93584 0.00015 -0.00149 -0.00044 -0.00193 1.93391 A107 1.91577 -0.00006 -0.00023 -0.00025 -0.00048 1.91529 A108 1.90667 -0.00010 0.00030 -0.00005 0.00025 1.90692 A109 1.90149 -0.00004 0.00050 -0.00026 0.00025 1.90174 A110 3.23254 -0.00183 0.00015 -0.00128 -0.00099 3.23155 A111 3.18158 -0.00125 -0.00394 -0.00110 -0.00507 3.17650 A112 2.87872 0.00029 0.00201 0.00110 0.00314 2.88186 A113 3.04854 0.00063 -0.00125 0.00008 -0.00116 3.04738 D1 0.17678 -0.00008 -0.03890 -0.01959 -0.05849 0.11829 D2 2.54549 -0.00140 -0.04037 -0.02082 -0.06118 2.48430 D3 -1.87361 -0.00048 -0.03908 -0.01975 -0.05884 -1.93244 D4 -0.61868 0.00021 0.00851 0.00924 0.01775 -0.60092 D5 -3.01298 -0.00008 0.00891 0.01017 0.01907 -2.99391 D6 1.40937 0.00054 0.00700 0.00839 0.01539 1.42476 D7 0.58078 0.00070 0.04664 0.03379 0.08043 0.66121 D8 -1.49643 0.00017 0.04456 0.03477 0.07932 -1.41710 D9 2.73500 0.00115 0.04880 0.03384 0.08265 2.81764 D10 3.04441 -0.00086 0.00149 -0.00245 -0.00096 3.04345 D11 -1.18582 -0.00087 0.00215 -0.00148 0.00070 -1.18512 D12 0.85090 -0.00032 0.00115 -0.00005 0.00109 0.85199 D13 -1.08623 -0.00041 0.00147 -0.00264 -0.00117 -1.08740 D14 0.96673 -0.00041 0.00214 -0.00167 0.00049 0.96722 D15 3.00344 0.00014 0.00114 -0.00024 0.00088 3.00433 D16 0.96916 -0.00027 0.00462 -0.00485 -0.00024 0.96892 D17 3.02212 -0.00028 0.00529 -0.00388 0.00142 3.02354 D18 -1.22435 0.00027 0.00429 -0.00245 0.00181 -1.22254 D19 2.48373 -0.00202 -0.01254 -0.00537 -0.01791 2.46582 D20 -1.74439 -0.00100 -0.01077 -0.00505 -0.01581 -1.76020 D21 0.29834 -0.00082 -0.00838 -0.00509 -0.01347 0.28487 D22 -0.83333 -0.00012 0.00850 0.00333 0.01184 -0.82149 D23 -2.79518 0.00072 0.00727 0.00347 0.01076 -2.78442 D24 1.26994 0.00020 0.00684 0.00190 0.00874 1.27868 D25 -2.99466 -0.00009 0.00840 0.00539 0.01378 -2.98088 D26 1.32667 0.00075 0.00717 0.00553 0.01270 1.33937 D27 -0.89140 0.00024 0.00674 0.00395 0.01068 -0.88072 D28 1.29462 0.00011 0.00738 0.00390 0.01127 1.30588 D29 -0.66724 0.00095 0.00615 0.00404 0.01018 -0.65705 D30 -2.88530 0.00043 0.00572 0.00247 0.00816 -2.87714 D31 2.42542 -0.00160 0.01125 0.00432 0.01557 2.44099 D32 -1.84297 -0.00229 0.00707 0.00429 0.01136 -1.83160 D33 0.19827 0.00024 0.00829 0.00484 0.01315 0.21142 D34 0.52286 -0.00315 0.00163 -0.00519 -0.00354 0.51932 D35 -2.99666 -0.00204 0.00334 -0.01500 -0.01168 -3.00834 D36 2.58602 -0.00239 0.00166 -0.00518 -0.00351 2.58251 D37 -0.93350 -0.00129 0.00337 -0.01499 -0.01165 -0.94514 D38 -1.49629 -0.00292 -0.00173 -0.00524 -0.00695 -1.50324 D39 1.26738 -0.00182 -0.00002 -0.01505 -0.01509 1.25229 D40 -0.60230 -0.00037 -0.00394 -0.00249 -0.00643 -0.60873 D41 -2.70143 -0.00034 -0.00643 -0.00596 -0.01240 -2.71383 D42 1.42343 0.00021 -0.00684 -0.00411 -0.01095 1.41248 D43 -2.76322 -0.00038 -0.00788 -0.00179 -0.00967 -2.77289 D44 1.42083 -0.00035 -0.01037 -0.00526 -0.01563 1.40520 D45 -0.73749 0.00020 -0.01079 -0.00341 -0.01419 -0.75168 D46 1.43030 -0.00090 -0.00069 -0.00157 -0.00225 1.42805 D47 -0.66884 -0.00087 -0.00318 -0.00503 -0.00822 -0.67706 D48 -2.82716 -0.00032 -0.00359 -0.00318 -0.00677 -2.83393 D49 -0.26726 0.00048 0.00408 -0.00251 0.00168 -0.26559 D50 2.83327 0.00165 0.00112 -0.00872 -0.00753 2.82574 D51 -3.10337 -0.00050 0.00429 0.00614 0.01051 -3.09286 D52 -0.00284 0.00067 0.00133 -0.00007 0.00131 -0.00153 D53 -2.82952 -0.00088 -0.00185 0.00901 0.00721 -2.82230 D54 0.34525 -0.00108 -0.00283 0.00962 0.00684 0.35209 D55 -0.02252 0.00020 0.00089 0.00062 0.00150 -0.02102 D56 -3.13094 0.00000 -0.00008 0.00123 0.00113 -3.12982 D57 0.02709 -0.00124 -0.00297 -0.00051 -0.00355 0.02354 D58 -2.96907 -0.00075 0.00685 0.01453 0.02166 -2.94741 D59 3.12661 -0.00001 -0.00603 -0.00681 -0.01291 3.11370 D60 0.13045 0.00048 0.00379 0.00824 0.01230 0.14275 D61 2.96648 0.00022 0.00450 -0.00187 0.00265 2.96913 D62 -0.04086 0.00133 0.00348 0.00091 0.00445 -0.03641 D63 -0.37250 0.00060 -0.00924 -0.02053 -0.02971 -0.40221 D64 2.90335 0.00170 -0.01026 -0.01775 -0.02792 2.87543 D65 0.95198 -0.00133 0.00281 0.00553 0.00840 0.96038 D66 -2.28928 -0.00040 0.00270 0.00590 0.00866 -2.28063 D67 -1.97904 -0.00144 0.01729 0.02574 0.04314 -1.93589 D68 1.06289 -0.00051 0.01718 0.02611 0.04340 1.10628 D69 -1.97714 0.00003 0.00963 0.00227 0.01194 -1.96520 D70 -0.03351 0.00013 0.01463 0.00734 0.02204 -0.01146 D71 1.96344 0.00050 0.01394 0.00479 0.01876 1.98219 D72 1.32382 -0.00137 0.02884 0.02764 0.05634 1.38015 D73 -3.01574 -0.00127 0.03385 0.03271 0.06645 -2.94929 D74 -1.01879 -0.00090 0.03315 0.03016 0.06316 -0.95563 D75 -0.03647 0.00077 0.00235 0.00266 0.00502 -0.03145 D76 -3.13820 0.00090 0.00175 0.00212 0.00388 -3.13432 D77 2.95822 -0.00042 0.00350 -0.00039 0.00310 2.96132 D78 -0.14350 -0.00029 0.00290 -0.00093 0.00195 -0.14155 D79 0.03946 -0.00095 -0.00270 -0.00096 -0.00369 0.03577 D80 -3.13514 -0.00077 -0.00176 -0.00163 -0.00340 -3.13854 D81 -2.98388 0.00001 -0.00374 0.00133 -0.00240 -2.98628 D82 0.12471 0.00020 -0.00280 0.00067 -0.00211 0.12260 D83 -3.06015 0.00012 0.00539 0.00402 0.00942 -3.05073 D84 0.08226 0.00025 -0.00216 0.00042 -0.00174 0.08052 D85 0.11747 0.00023 0.00484 0.00351 0.00835 0.12583 D86 -3.02331 0.00036 -0.00270 -0.00010 -0.00280 -3.02611 D87 -3.08577 -0.00017 0.00355 -0.00088 0.00268 -3.08309 D88 0.02100 -0.00003 0.00104 0.00068 0.00173 0.02273 D89 0.05668 -0.00003 -0.00440 -0.00467 -0.00907 0.04761 D90 -3.11974 0.00011 -0.00691 -0.00311 -0.01002 -3.12975 D91 -2.96240 -0.00036 0.01308 -0.00547 0.00766 -2.95474 D92 -0.50358 0.00019 -0.02908 0.00255 -0.02659 -0.53017 D93 0.21252 -0.00049 0.01549 -0.00695 0.00860 0.22112 D94 2.67133 0.00006 -0.02667 0.00107 -0.02565 2.64568 D95 -0.05863 -0.00012 -0.00043 -0.00106 -0.00149 -0.06013 D96 3.04727 0.00002 -0.00303 0.00053 -0.00249 3.04478 D97 3.08837 0.00026 0.00249 -0.00034 0.00215 3.09052 D98 -0.01344 0.00003 0.00132 0.00041 0.00172 -0.01172 D99 0.76592 -0.00048 -0.00242 -0.00142 -0.00386 0.76206 D100 2.88360 -0.00021 -0.00012 0.00100 0.00087 2.88447 D101 -1.24577 -0.00060 0.00065 -0.00032 0.00032 -1.24545 D102 -1.19144 -0.00035 -0.00261 -0.00146 -0.00408 -1.19552 D103 0.92624 -0.00008 -0.00030 0.00095 0.00066 0.92689 D104 3.08005 -0.00047 0.00047 -0.00036 0.00011 3.08016 D105 2.97692 -0.00038 -0.00820 -0.00390 -0.01213 2.96480 D106 -1.18858 -0.00011 -0.00590 -0.00149 -0.00739 -1.19598 D107 0.96523 -0.00050 -0.00513 -0.00280 -0.00794 0.95729 D108 -2.53996 -0.00174 -0.06513 -0.07496 -0.14011 -2.68007 D109 -0.44756 -0.00110 -0.06810 -0.07629 -0.14440 -0.59196 D110 1.65978 -0.00128 -0.06287 -0.07381 -0.13666 1.52313 D111 2.34473 0.00063 0.12495 0.12108 0.24599 2.59072 D112 0.00866 -0.00092 0.11621 0.11387 0.23008 0.23875 D113 -1.88603 -0.00003 0.12325 0.11939 0.24268 -1.64336 D114 0.37529 -0.00021 -0.02126 0.00040 -0.02084 0.35445 D115 2.44890 -0.00029 -0.02645 -0.00201 -0.02847 2.42044 D116 -1.81496 0.00002 -0.03390 -0.00363 -0.03760 -1.85256 D117 -3.03608 0.00028 -0.01945 0.00161 -0.01777 -3.05385 D118 -0.96246 0.00020 -0.02463 -0.00080 -0.02540 -0.98786 D119 1.05686 0.00050 -0.03209 -0.00242 -0.03453 1.02233 D120 -2.49122 -0.00030 -0.02022 -0.00686 -0.02708 -2.51829 D121 -0.45865 -0.00016 -0.02061 -0.00651 -0.02712 -0.48578 D122 1.60167 -0.00004 -0.02123 -0.00862 -0.02986 1.57181 D123 -0.45650 -0.00004 -0.02578 -0.00917 -0.03501 -0.49151 D124 1.57606 0.00010 -0.02616 -0.00882 -0.03505 1.54101 D125 -2.64680 0.00022 -0.02679 -0.01093 -0.03779 -2.68459 D126 1.57579 -0.00009 -0.03566 -0.01119 -0.04678 1.52901 D127 -2.67483 0.00005 -0.03604 -0.01084 -0.04683 -2.72166 D128 -0.61451 0.00017 -0.03666 -0.01295 -0.04956 -0.66407 D129 -2.91850 0.00017 -0.00050 -0.00743 -0.00792 -2.92642 D130 -0.85670 0.00008 -0.00064 -0.00711 -0.00775 -0.86445 D131 1.20751 -0.00010 -0.00239 -0.00921 -0.01157 1.19594 D132 0.48596 -0.00012 -0.00251 -0.00853 -0.01106 0.47490 D133 2.54776 -0.00021 -0.00266 -0.00822 -0.01088 2.53688 D134 -1.67121 -0.00039 -0.00440 -0.01032 -0.01471 -1.68592 D135 -3.03530 0.00073 0.00718 -0.00328 0.00395 -3.03135 D136 -1.02223 0.00081 0.01192 0.00213 0.01411 -1.00812 D137 1.02636 0.00052 0.00994 -0.00155 0.00844 1.03480 D138 0.19935 0.00010 0.00843 -0.00336 0.00510 0.20445 D139 2.21242 0.00018 0.01317 0.00205 0.01527 2.22769 D140 -2.02217 -0.00011 0.01119 -0.00163 0.00960 -2.01258 D141 -1.40466 0.00026 0.00479 0.02248 0.02729 -1.37738 D142 0.58190 0.00083 -0.00530 0.01680 0.01151 0.59341 D143 2.96180 -0.00020 0.00518 0.02161 0.02677 2.98857 D144 1.20781 0.00010 0.00231 0.00340 0.00570 1.21351 D145 -3.00227 0.00017 0.00396 0.00470 0.00866 -2.99361 D146 -0.90847 0.00020 0.00245 0.00355 0.00601 -0.90246 D147 0.80881 0.00008 0.00285 -0.00105 0.00180 0.81061 D148 2.89822 0.00003 0.00312 -0.00078 0.00234 2.90057 D149 -1.31064 -0.00001 0.00323 -0.00117 0.00206 -1.30858 Item Value Threshold Converged? Maximum Force 0.003409 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.958954 0.001800 NO RMS Displacement 0.144177 0.001200 NO Predicted change in Energy=-4.102852D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:35:53 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.094859 14.190725 -1.545316 2 8 0 21.027861 13.920501 -2.671007 3 8 0 20.184324 13.545277 -0.168481 4 8 0 20.057496 15.842056 -1.212552 5 6 0 20.730555 16.793425 -2.044714 6 1 0 20.650310 16.510481 -3.098116 7 1 0 21.794081 16.820691 -1.777408 8 6 0 20.180020 18.193791 -1.809746 9 1 0 20.793232 18.895022 -2.391275 10 8 0 18.789532 18.320826 -2.287941 11 6 0 18.042347 19.110607 -1.402894 12 1 0 17.374558 19.773587 -1.956905 13 7 0 17.133604 18.191893 -0.594805 14 6 0 17.478041 16.911951 -0.308454 15 1 0 18.278904 16.390259 -0.819140 16 7 0 16.767334 16.412996 0.695996 17 6 0 15.888874 17.414327 1.067178 18 6 0 14.773928 17.384554 1.952272 19 8 0 14.305955 16.431928 2.583499 20 7 0 14.164737 18.661037 2.011733 21 1 0 13.412171 18.736297 2.687882 22 6 0 14.526518 19.753976 1.250155 23 7 0 13.864692 20.928403 1.499210 24 1 0 14.039991 21.647876 0.808304 25 1 0 12.907748 20.886880 1.826221 26 7 0 15.481101 19.726754 0.347662 27 6 0 16.130357 18.542321 0.284100 28 6 0 20.061725 18.638121 -0.351615 29 1 0 19.588971 17.822699 0.191502 30 6 0 19.034465 19.777431 -0.455238 31 1 0 18.615587 20.067849 0.509068 32 1 0 19.476651 20.655228 -0.940972 33 8 0 21.269509 18.938519 0.277044 34 78 0 17.439021 14.617103 1.451871 35 7 0 19.336317 15.361679 1.807722 36 7 0 15.441372 13.935667 1.274616 37 7 0 18.375334 12.762813 1.709486 38 1 0 17.791621 11.949077 1.518087 39 1 0 19.112615 12.835970 0.954554 40 1 0 18.830065 12.605328 2.609926 41 1 0 15.242427 13.055170 1.748934 42 1 0 14.870430 14.671934 1.723252 43 1 0 15.153211 13.839883 0.299828 44 1 0 19.497273 16.406427 1.883437 45 1 0 19.666857 15.014947 2.710982 46 1 0 19.956584 14.955549 1.082917 47 15 0 21.253350 18.738011 1.975736 48 8 0 22.627136 18.331963 2.372368 49 8 0 19.994093 17.947881 2.305180 50 8 0 20.890021 20.270901 2.435842 51 6 0 21.947082 21.227650 2.430995 52 1 0 22.261356 21.465334 1.405783 53 1 0 21.559131 22.134572 2.905367 54 1 0 22.813949 20.859352 2.988488 55 8 0 18.514081 13.968426 -1.987287 56 6 0 18.154756 14.307897 -3.329343 57 1 0 18.880783 13.901570 -4.039646 58 1 0 17.168136 13.875181 -3.521103 59 1 0 18.096858 15.397939 -3.453982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1011316 0.0941966 0.0685560 Leave Link 202 at Mon Dec 8 20:35:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4928.9803415132 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:35:53 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= 19306 NPrTT= 120500 LenC2= 16223 LenP2D= 54253. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 568 568 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:35:54 2025, MaxMem= 4026531840 cpu: 11.4 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:35:54 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.116674 0.133892 -0.257373 Rot= 0.999993 -0.002821 0.001072 0.002041 Ang= -0.42 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30790316283 Leave Link 401 at Mon Dec 8 20:35:56 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.45535384184 DIIS: error= 7.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.45535384184 IErMin= 1 ErrMin= 7.09D-03 ErrMax= 7.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-02 BMatP= 3.70D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.283 Goal= None Shift= 0.000 GapD= 1.283 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.07D-04 MaxDP=3.91D-02 OVMax= 4.93D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.06D-04 CP: 9.99D-01 E= -2465.51855397538 Delta-E= -0.063200133537 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51855397538 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 3.70D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: -0.304D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.300D-01 0.103D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.72D-02 DE=-6.32D-02 OVMax= 1.21D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 9.98D-01 1.06D+00 E= -2465.51793854300 Delta-E= 0.000615432386 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51855397538 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.459D-01 0.640D+00 0.406D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: -0.818D-02 0.619D+00 0.389D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=1.03D-02 DE= 6.15D-04 OVMax= 9.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 9.99D-01 1.07D+00 4.03D-01 E= -2465.51968469779 Delta-E= -0.001746154790 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51968469779 IErMin= 4 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.191D-01 0.231D+00 0.191D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D-01 0.230D+00 0.191D+00 0.598D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.52D-03 DE=-1.75D-03 OVMax= 2.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 9.99D-01 1.08D+00 4.63D-01 7.37D-01 E= -2465.51971157057 Delta-E= -0.000026872780 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51971157057 IErMin= 5 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 4.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.436D-02 0.403D-01 0.556D-01 0.398D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.436D-02 0.403D-01 0.556D-01 0.398D+00 0.510D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=4.85D-04 DE=-2.69D-05 OVMax= 6.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 9.99D-01 1.08D+00 4.58D-01 8.63D-01 6.02D-01 E= -2465.51972340240 Delta-E= -0.000011831834 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51972340240 IErMin= 6 ErrMin= 2.77D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-03 0.304D-03 0.121D-01 0.150D+00 0.256D+00 0.583D+00 Coeff: -0.655D-03 0.304D-03 0.121D-01 0.150D+00 0.256D+00 0.583D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.73D-04 DE=-1.18D-05 OVMax= 2.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 9.99D-01 1.08D+00 4.60D-01 8.71D-01 6.58D-01 CP: 6.50D-01 E= -2465.51972382937 Delta-E= -0.000000426972 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51972382937 IErMin= 7 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.623D-02-0.585D-03 0.381D-01 0.929D-01 0.390D+00 Coeff-Com: 0.486D+00 Coeff: 0.216D-03-0.623D-02-0.585D-03 0.381D-01 0.929D-01 0.390D+00 Coeff: 0.486D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=6.90D-05 DE=-4.27D-07 OVMax= 1.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 9.99D-01 1.08D+00 4.61D-01 8.78D-01 6.57D-01 CP: 7.49D-01 6.42D-01 E= -2465.51972398965 Delta-E= -0.000000160278 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51972398965 IErMin= 8 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.368D-02-0.161D-02 0.639D-02 0.273D-01 0.163D+00 Coeff-Com: 0.277D+00 0.532D+00 Coeff: 0.191D-03-0.368D-02-0.161D-02 0.639D-02 0.273D-01 0.163D+00 Coeff: 0.277D+00 0.532D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=3.20D-05 DE=-1.60D-07 OVMax= 3.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 9.99D-01 1.08D+00 4.61D-01 8.78D-01 6.64D-01 CP: 7.71D-01 7.23D-01 7.76D-01 E= -2465.51972400362 Delta-E= -0.000000013970 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51972400362 IErMin= 9 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-04-0.982D-03-0.740D-03-0.220D-02 0.705D-03 0.279D-01 Coeff-Com: 0.707D-01 0.275D+00 0.630D+00 Coeff: 0.669D-04-0.982D-03-0.740D-03-0.220D-02 0.705D-03 0.279D-01 Coeff: 0.707D-01 0.275D+00 0.630D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.03D-05 DE=-1.40D-08 OVMax= 2.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 9.99D-01 1.08D+00 4.61D-01 8.79D-01 6.65D-01 CP: 7.81D-01 7.43D-01 8.81D-01 8.97D-01 E= -2465.51972400537 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51972400537 IErMin=10 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-05 0.297D-03-0.769D-04-0.310D-02-0.654D-02-0.228D-01 Coeff-Com: -0.237D-01 0.515D-01 0.438D+00 0.566D+00 Coeff: -0.368D-05 0.297D-03-0.769D-04-0.310D-02-0.654D-02-0.228D-01 Coeff: -0.237D-01 0.515D-01 0.438D+00 0.566D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=1.13D-05 DE=-1.75D-09 OVMax= 1.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 9.99D-01 1.08D+00 4.61D-01 8.80D-01 6.66D-01 CP: 7.84D-01 7.60D-01 9.26D-01 1.05D+00 7.06D-01 E= -2465.51972400612 Delta-E= -0.000000000742 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51972400612 IErMin=11 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 6.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.296D-03 0.546D-04-0.145D-02-0.378D-02-0.164D-01 Coeff-Com: -0.224D-01-0.735D-02 0.157D+00 0.307D+00 0.586D+00 Coeff: -0.104D-04 0.296D-03 0.546D-04-0.145D-02-0.378D-02-0.164D-01 Coeff: -0.224D-01-0.735D-02 0.157D+00 0.307D+00 0.586D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=3.54D-06 DE=-7.42D-10 OVMax= 4.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 9.99D-01 1.08D+00 4.61D-01 8.80D-01 6.66D-01 CP: 7.85D-01 7.63D-01 9.42D-01 1.08D+00 7.67D-01 CP: 7.26D-01 E= -2465.51972400635 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.51972400635 IErMin=12 ErrMin= 5.29D-08 ErrMax= 5.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-12 BMatP= 5.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-05 0.123D-03 0.384D-04-0.402D-03-0.125D-02-0.599D-02 Coeff-Com: -0.891D-02-0.102D-01 0.291D-01 0.963D-01 0.325D+00 0.576D+00 Coeff: -0.520D-05 0.123D-03 0.384D-04-0.402D-03-0.125D-02-0.599D-02 Coeff: -0.891D-02-0.102D-01 0.291D-01 0.963D-01 0.325D+00 0.576D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=1.04D-06 DE=-2.33D-10 OVMax= 1.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.20D-09 CP: 9.99D-01 1.08D+00 4.61D-01 8.80D-01 6.66D-01 CP: 7.86D-01 7.64D-01 9.45D-01 1.10D+00 7.82D-01 CP: 8.13D-01 7.06D-01 E= -2465.51972400627 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2465.51972400635 IErMin=13 ErrMin= 3.32D-08 ErrMax= 3.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 7.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.300D-04 0.159D-04-0.113D-04-0.165D-03-0.110D-02 Coeff-Com: -0.197D-02-0.546D-02-0.898D-02 0.914D-02 0.110D+00 0.381D+00 Coeff-Com: 0.517D+00 Coeff: -0.169D-05 0.300D-04 0.159D-04-0.113D-04-0.165D-03-0.110D-02 Coeff: -0.197D-02-0.546D-02-0.898D-02 0.914D-02 0.110D+00 0.381D+00 Coeff: 0.517D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.26D-09 MaxDP=3.72D-07 DE= 8.00D-11 OVMax= 4.45D-07 SCF Done: E(RB3LYP) = -2465.51972401 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0386 KE= 2.373861688449D+03 PE=-1.562760693879D+04 EE= 5.859245184819D+03 Leave Link 502 at Mon Dec 8 20:36:37 2025, MaxMem= 4026531840 cpu: 989.2 elap: 41.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:36:37 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= 19306 NPrTT= 120500 LenC2= 16223 LenP2D= 54253. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:36:38 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:36:38 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:36:48 2025, MaxMem= 4026531840 cpu: 251.8 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.30949368D+00-1.30206431D-01 4.73603977D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000958777 0.002455279 0.001102229 2 8 0.000009102 -0.000136744 -0.000033016 3 8 0.000176244 -0.000254665 -0.000468340 4 8 0.000198906 -0.002195208 -0.001694394 5 6 0.000796257 -0.000047566 0.001495123 6 1 -0.000203466 0.000205507 -0.000323175 7 1 -0.000042825 0.000029554 -0.000724731 8 6 -0.001620666 -0.000038522 -0.000710279 9 1 0.000452223 0.000096559 0.000417155 10 8 0.002581741 -0.001434765 -0.000720422 11 6 -0.005114698 -0.001644904 0.000760861 12 1 0.000434255 0.000112032 -0.000210646 13 7 0.001634841 0.004212578 0.000632456 14 6 -0.000095880 -0.000675597 -0.000077519 15 1 -0.000837746 -0.000031289 0.000290827 16 7 0.003452277 0.001644012 -0.003105504 17 6 -0.001345386 -0.000803757 0.001290991 18 6 -0.000087163 -0.000340525 -0.000273314 19 8 0.000090064 -0.000852132 -0.000214456 20 7 0.000147407 0.000191070 0.000222293 21 1 0.000081041 0.000029161 -0.000011543 22 6 -0.000478819 0.001610905 0.000723393 23 7 -0.000952578 -0.001514429 -0.001461637 24 1 0.000625247 -0.000165064 0.000701025 25 1 0.000655310 0.000095746 0.000230609 26 7 0.000254785 -0.000129995 -0.000446557 27 6 -0.001182028 -0.000503577 0.000636164 28 6 0.000084563 0.001670876 0.001101654 29 1 0.000643677 0.000357408 0.000379842 30 6 0.000590115 -0.001664182 -0.001674799 31 1 -0.000194584 0.000221573 0.000037714 32 1 -0.000015615 0.000151186 0.000493358 33 8 0.000351166 -0.000842268 0.003452578 34 78 -0.000779524 0.000046783 0.001236161 35 7 0.002152316 -0.000448773 0.000910654 36 7 -0.000380912 0.000589857 0.000166596 37 7 -0.001855249 -0.000237943 0.001122505 38 1 0.000143383 -0.000178316 -0.000146634 39 1 0.000535881 -0.000006562 -0.001131551 40 1 -0.000184414 0.000274267 0.000292448 41 1 0.000089209 -0.000092761 -0.000116764 42 1 0.000205414 -0.000103669 -0.000004890 43 1 -0.000151282 0.000151601 0.000039942 44 1 0.000015093 -0.000219648 -0.000811487 45 1 -0.000117510 0.000149375 0.000298822 46 1 -0.000609023 0.001155679 -0.000456240 47 15 0.000593281 -0.001489367 -0.004673644 48 8 0.000291379 0.000067667 0.001195174 49 8 -0.000736073 -0.001079662 0.000029085 50 8 -0.000146581 0.002115303 0.000583380 51 6 0.000340106 0.000483085 0.000138252 52 1 -0.000183657 -0.000107575 -0.000014668 53 1 -0.000015440 0.000050737 -0.000062096 54 1 -0.000129440 -0.000176341 -0.000088604 55 8 -0.001061976 -0.000957321 -0.000336340 56 6 -0.000035417 0.000027161 -0.000042818 57 1 -0.000032050 0.000141112 0.000077648 58 1 -0.000013059 0.000055035 0.000211443 59 1 0.000018999 -0.000017983 -0.000234313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114698 RMS 0.001070978 Leave Link 716 at Mon Dec 8 20:36:48 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 0.005071474 RMS 0.000833081 Search for a local minimum. Step number 120 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83308D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 DE= -3.44D-04 DEPred=-4.10D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 1.8783D+00 1.6754D+00 Trust test= 8.39D-01 RLast= 5.58D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 ITU= 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 1 Eigenvalues --- 0.00104 0.00125 0.00140 0.00239 0.00283 Eigenvalues --- 0.00351 0.00462 0.00598 0.00862 0.01027 Eigenvalues --- 0.01135 0.01257 0.01465 0.01620 0.01673 Eigenvalues --- 0.01738 0.01782 0.01922 0.02034 0.02122 Eigenvalues --- 0.02278 0.02417 0.02587 0.02757 0.03069 Eigenvalues --- 0.03119 0.03291 0.03460 0.03560 0.03638 Eigenvalues --- 0.03796 0.03897 0.04090 0.04358 0.04597 Eigenvalues --- 0.05043 0.05073 0.05233 0.05675 0.05896 Eigenvalues --- 0.06094 0.06134 0.06281 0.06658 0.06927 Eigenvalues --- 0.07054 0.07587 0.08024 0.08567 0.09191 Eigenvalues --- 0.09873 0.09945 0.10259 0.10430 0.11008 Eigenvalues --- 0.11501 0.11613 0.11941 0.12014 0.12333 Eigenvalues --- 0.13028 0.13782 0.14197 0.14379 0.14990 Eigenvalues --- 0.15210 0.15407 0.15598 0.15719 0.15763 Eigenvalues --- 0.15879 0.15933 0.15986 0.15988 0.16024 Eigenvalues --- 0.16085 0.16138 0.16290 0.16329 0.16486 Eigenvalues --- 0.16607 0.16862 0.17026 0.17506 0.18128 Eigenvalues --- 0.18318 0.19121 0.19485 0.20238 0.21093 Eigenvalues --- 0.21791 0.21876 0.22253 0.22744 0.23397 Eigenvalues --- 0.23812 0.24147 0.24402 0.24852 0.24943 Eigenvalues --- 0.25008 0.25224 0.26354 0.26664 0.26891 Eigenvalues --- 0.28172 0.28304 0.29231 0.30098 0.30840 Eigenvalues --- 0.32243 0.32759 0.33282 0.33562 0.34081 Eigenvalues --- 0.34128 0.34190 0.34309 0.34331 0.34386 Eigenvalues --- 0.34435 0.34466 0.34563 0.34624 0.34752 Eigenvalues --- 0.35181 0.35352 0.35427 0.35946 0.36311 Eigenvalues --- 0.36780 0.36991 0.37528 0.39583 0.41252 Eigenvalues --- 0.41891 0.42550 0.42840 0.43263 0.43372 Eigenvalues --- 0.43450 0.43544 0.43650 0.43814 0.43978 Eigenvalues --- 0.44301 0.44331 0.45236 0.46529 0.47022 Eigenvalues --- 0.48084 0.49749 0.50972 0.51649 0.53549 Eigenvalues --- 0.55069 0.56769 0.58263 0.61713 0.62894 Eigenvalues --- 0.65285 0.66789 0.66822 0.72695 0.78391 Eigenvalues --- 0.89327 1.03735 1.35190 2.06908 5.26663 Eigenvalues --- 16.32183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.10833143D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.44D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1327794241D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.93D-07 Info= 0 Equed=N FErr= 6.35D-10 BErr= 9.47D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.98D-07 Info= 0 Equed=N FErr= 7.56D-10 BErr= 7.82D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.35D-07 Info= 0 Equed=N FErr= 4.87D-10 BErr= 4.58D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.57D-07 Info= 0 Equed=N FErr= 1.21D-10 BErr= 7.05D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.09D-06 Info= 0 Equed=N FErr= 1.24D-11 BErr= 8.01D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86017 2.04784 -1.81243 -1.20589 -0.40527 RFO-DIIS coefs: 1.51558 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04797192 RMS(Int)= 0.00107347 Iteration 2 RMS(Cart)= 0.00216535 RMS(Int)= 0.00012935 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00012934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012934 ITry= 1 IFail=0 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80972 0.00006 0.00020 0.00014 0.00034 2.81006 R2 2.87852 -0.00031 -0.00050 -0.00031 -0.00081 2.87771 R3 3.18407 -0.00134 -0.00302 -0.00116 -0.00418 3.17989 R4 3.13012 0.00126 0.00231 0.00082 0.00313 3.13325 R5 2.70608 -0.00034 -0.00183 -0.00026 -0.00209 2.70398 R6 2.06677 0.00027 0.00025 0.00056 0.00081 2.06758 R7 2.07292 -0.00022 0.00026 -0.00010 0.00016 2.07309 R8 2.87793 0.00106 0.00013 0.00012 0.00025 2.87818 R9 2.07520 0.00009 0.00079 0.00024 0.00104 2.07624 R10 2.78904 0.00010 -0.00308 -0.00064 -0.00373 2.78531 R11 2.88922 0.00184 0.00460 0.00029 0.00489 2.89412 R12 2.64922 0.00221 0.00389 0.00174 0.00562 2.65484 R13 2.06354 -0.00009 -0.00033 -0.00009 -0.00042 2.06312 R14 2.88012 -0.00264 -0.00525 -0.00268 -0.00792 2.87220 R15 2.88269 -0.00030 0.00124 -0.00011 0.00113 2.88382 R16 2.56257 0.00055 0.00096 0.00040 0.00137 2.56394 R17 2.60603 0.00126 0.00024 0.00099 0.00126 2.60729 R18 2.04784 -0.00074 -0.00108 -0.00051 -0.00159 2.04625 R19 2.50913 -0.00151 -0.00299 -0.00137 -0.00438 2.50474 R20 2.61311 -0.00099 0.00091 0.00015 0.00103 2.61414 R21 3.89474 -0.00072 0.00143 -0.00072 0.00071 3.89545 R22 2.69071 -0.00065 -0.00024 -0.00011 -0.00035 2.69036 R23 2.63472 -0.00088 0.00154 0.00020 0.00175 2.63648 R24 2.33360 0.00051 -0.00006 0.00019 0.00014 2.33373 R25 2.67519 0.00016 0.00083 -0.00011 0.00072 2.67591 R26 1.91711 -0.00007 -0.00008 -0.00002 -0.00010 1.91701 R27 2.60851 0.00033 0.00006 0.00004 0.00010 2.60861 R28 2.59059 -0.00161 -0.00373 -0.00200 -0.00574 2.58486 R29 2.48301 0.00058 0.00075 0.00047 0.00123 2.48423 R30 1.91388 -0.00049 -0.00081 -0.00070 -0.00151 1.91236 R31 1.91264 -0.00055 -0.00110 -0.00081 -0.00191 1.91073 R32 2.55530 -0.00019 -0.00054 -0.00044 -0.00098 2.55431 R33 2.05571 -0.00036 0.00024 -0.00009 0.00015 2.05586 R34 2.90553 0.00040 -0.00149 0.00070 -0.00078 2.90475 R35 2.63493 0.00036 -0.00101 0.00147 0.00046 2.63538 R36 2.06118 0.00017 0.00107 -0.00003 0.00104 2.06221 R37 2.07181 -0.00010 -0.00005 0.00003 -0.00003 2.07178 R38 3.23249 -0.00286 -0.00073 -0.00326 -0.00399 3.22850 R39 3.90984 0.00154 0.00280 0.00162 0.00442 3.91427 R40 4.00264 0.00004 -0.00045 -0.00124 -0.00169 4.00095 R41 3.95555 -0.00047 -0.00468 -0.00075 -0.00543 3.95013 R42 2.00270 -0.00027 -0.00007 -0.00108 -0.00115 2.00155 R43 1.93211 0.00018 -0.00006 -0.00011 -0.00017 1.93194 R44 1.95932 -0.00050 -0.00183 0.00045 -0.00138 1.95794 R45 1.92699 0.00001 -0.00021 0.00001 -0.00020 1.92680 R46 1.95414 -0.00019 -0.00023 0.00005 -0.00019 1.95396 R47 1.92939 -0.00001 0.00001 0.00004 0.00006 1.92945 R48 1.92671 0.00009 -0.00002 0.00006 0.00004 1.92675 R49 1.99888 0.00118 0.00074 0.00051 0.00125 2.00012 R50 1.92935 0.00013 0.00045 -0.00006 0.00038 1.92973 R51 2.80895 0.00057 0.00109 0.00068 0.00177 2.81072 R52 2.87746 0.00118 -0.00010 0.00014 0.00003 2.87749 R53 3.10137 0.00239 -0.00064 0.00212 0.00148 3.10285 R54 2.69428 0.00018 0.00114 -0.00009 0.00105 2.69533 R55 2.07554 -0.00006 -0.00086 0.00028 -0.00058 2.07496 R56 2.06840 0.00002 0.00015 -0.00010 0.00004 2.06845 R57 2.06828 -0.00009 0.00010 -0.00018 -0.00008 2.06820 R58 2.70269 0.00006 -0.00042 0.00014 -0.00028 2.70240 R59 2.06728 -0.00012 0.00002 -0.00009 -0.00007 2.06721 R60 2.06788 -0.00005 0.00013 0.00007 0.00019 2.06807 R61 2.07619 0.00001 -0.00012 -0.00004 -0.00016 2.07603 A1 2.17787 -0.00033 0.00012 -0.00038 -0.00026 2.17760 A2 1.91937 -0.00029 -0.00062 -0.00020 -0.00082 1.91855 A3 1.95245 -0.00017 -0.00074 -0.00067 -0.00141 1.95104 A4 1.81118 0.00042 0.00133 0.00116 0.00249 1.81366 A5 1.81354 -0.00041 0.00030 -0.00064 -0.00034 1.81320 A6 1.73459 0.00116 -0.00039 0.00121 0.00082 1.73542 A7 2.12460 -0.00128 0.00359 0.00133 0.00492 2.12952 A8 1.93195 -0.00131 -0.00222 -0.00044 -0.00266 1.92929 A9 1.90774 -0.00074 0.00110 0.00124 0.00234 1.91008 A10 1.92979 0.00391 0.00522 0.00070 0.00592 1.93571 A11 1.88838 0.00023 -0.00161 -0.00064 -0.00224 1.88614 A12 1.93903 -0.00152 -0.00066 -0.00353 -0.00419 1.93484 A13 1.86506 -0.00064 -0.00198 0.00282 0.00085 1.86591 A14 1.87927 -0.00142 -0.00428 -0.00046 -0.00477 1.87450 A15 1.94952 -0.00072 0.00143 -0.00308 -0.00162 1.94790 A16 2.02901 0.00247 0.00454 0.00458 0.00915 2.03816 A17 1.87502 0.00050 0.00243 0.00098 0.00342 1.87844 A18 1.94192 -0.00072 -0.00715 -0.00240 -0.00958 1.93235 A19 1.78349 -0.00015 0.00331 0.00013 0.00346 1.78695 A20 1.92418 0.00062 -0.00029 0.00100 0.00062 1.92480 A21 1.92589 -0.00027 -0.00139 -0.00036 -0.00172 1.92417 A22 1.88907 0.00318 0.00080 0.00083 0.00162 1.89069 A23 1.86693 -0.00141 -0.00327 -0.00155 -0.00483 1.86209 A24 1.84455 0.00036 0.00452 0.00266 0.00718 1.85173 A25 2.03478 0.00099 -0.00077 0.00060 -0.00012 2.03466 A26 1.89854 -0.00260 0.00023 -0.00212 -0.00186 1.89668 A27 2.12878 -0.00076 -0.00471 -0.00301 -0.00765 2.12112 A28 2.23764 0.00076 0.00825 0.00394 0.01215 2.24979 A29 1.86507 -0.00002 0.00000 -0.00002 0.00000 1.86507 A30 2.14431 0.00073 0.00267 0.00073 0.00344 2.14775 A31 1.95895 -0.00085 -0.00028 -0.00044 -0.00078 1.95817 A32 2.17872 0.00010 -0.00227 -0.00031 -0.00253 2.17620 A33 1.84521 0.00133 0.00183 0.00123 0.00316 1.84837 A34 2.01578 0.00365 0.00514 0.00340 0.00877 2.02455 A35 2.40324 -0.00507 -0.00512 -0.00516 -0.00998 2.39326 A36 2.27728 -0.00096 0.00303 0.00050 0.00357 2.28085 A37 1.90187 -0.00005 -0.00169 -0.00073 -0.00247 1.89940 A38 2.09633 0.00098 -0.00166 -0.00001 -0.00166 2.09467 A39 2.25315 -0.00052 0.00160 0.00027 0.00187 2.25502 A40 1.92220 -0.00048 0.00006 -0.00010 -0.00005 1.92216 A41 2.10720 0.00100 -0.00164 -0.00016 -0.00179 2.10541 A42 1.99776 0.00011 -0.00095 0.00007 -0.00087 1.99689 A43 2.18705 -0.00017 0.00106 -0.00015 0.00091 2.18796 A44 2.09833 0.00007 -0.00013 0.00010 -0.00001 2.09832 A45 2.03929 -0.00012 0.00114 -0.00001 0.00113 2.04043 A46 2.15671 0.00010 -0.00103 0.00017 -0.00086 2.15585 A47 2.08664 0.00003 -0.00002 -0.00013 -0.00015 2.08649 A48 1.98351 -0.00003 0.00660 0.00228 0.01000 1.99351 A49 2.07145 0.00037 0.00898 0.00369 0.01376 2.08521 A50 1.99677 0.00028 0.00852 0.00404 0.01394 2.01071 A51 1.98151 -0.00031 -0.00035 -0.00030 -0.00065 1.98086 A52 1.85290 -0.00041 0.00014 -0.00005 0.00009 1.85299 A53 2.21660 0.00057 -0.00177 -0.00007 -0.00183 2.21477 A54 2.21317 -0.00016 0.00166 0.00012 0.00178 2.21495 A55 1.86704 0.00057 0.00460 0.00019 0.00481 1.87185 A56 1.77498 -0.00105 -0.00347 -0.00087 -0.00437 1.77060 A57 2.01040 0.00073 0.00130 0.00145 0.00279 2.01319 A58 1.87416 0.00052 -0.00103 0.00054 -0.00048 1.87368 A59 1.88896 -0.00097 -0.00093 -0.00090 -0.00179 1.88718 A60 2.03697 0.00028 -0.00022 -0.00035 -0.00060 2.03638 A61 1.72388 0.00140 0.00255 0.00167 0.00422 1.72810 A62 1.99967 -0.00114 -0.00384 -0.00031 -0.00415 1.99552 A63 1.91460 0.00042 0.00104 0.00088 0.00193 1.91652 A64 1.97610 0.00006 0.00267 -0.00061 0.00207 1.97817 A65 1.93229 -0.00075 0.00079 -0.00036 0.00043 1.93272 A66 1.91071 0.00007 -0.00266 -0.00101 -0.00367 1.90704 A67 1.99797 -0.00263 0.00020 -0.00320 -0.00301 1.99496 A68 1.61917 0.00050 0.00046 -0.00045 0.00002 1.61919 A69 1.51304 -0.00127 0.00104 -0.00035 0.00073 1.51377 A70 1.45800 0.00088 0.00266 0.00090 0.00352 1.46151 A71 1.71851 -0.00015 -0.00601 -0.00075 -0.00672 1.71179 A72 2.10172 -0.00014 -0.00161 -0.00307 -0.00465 2.09707 A73 1.90325 0.00008 0.00437 0.00313 0.00747 1.91072 A74 1.86230 -0.00013 0.00123 -0.00065 0.00064 1.86294 A75 1.79476 0.00014 0.00065 0.00083 0.00144 1.79620 A76 1.92328 -0.00019 -0.00426 -0.00154 -0.00573 1.91755 A77 1.86643 0.00032 -0.00034 0.00209 0.00179 1.86822 A78 2.00741 -0.00011 0.00226 0.00026 0.00254 2.00995 A79 1.82901 -0.00013 0.00089 -0.00051 0.00036 1.82937 A80 1.95656 0.00016 -0.00425 -0.00008 -0.00434 1.95222 A81 1.88102 0.00011 0.00174 0.00070 0.00245 1.88347 A82 1.88391 -0.00009 -0.00036 -0.00017 -0.00051 1.88340 A83 1.90200 0.00006 -0.00009 -0.00019 -0.00032 1.90168 A84 2.01289 0.00053 0.00496 0.00160 0.00655 2.01944 A85 1.73420 -0.00020 0.00070 -0.00163 -0.00096 1.73325 A86 2.03132 -0.00056 -0.00561 -0.00088 -0.00648 2.02484 A87 1.89681 -0.00021 0.00171 -0.00061 0.00102 1.89783 A88 1.87281 0.00018 0.00021 0.00027 0.00048 1.87329 A89 1.90675 0.00023 -0.00179 0.00114 -0.00062 1.90613 A90 1.86322 0.00167 0.00554 0.00395 0.00946 1.87268 A91 1.85823 -0.00048 -0.00107 -0.00090 -0.00201 1.85622 A92 1.74266 -0.00080 -0.00574 -0.00110 -0.00687 1.73579 A93 2.17104 -0.00049 -0.00589 -0.00132 -0.00723 2.16381 A94 1.96594 -0.00081 0.00111 -0.00229 -0.00122 1.96473 A95 1.81412 0.00079 0.00572 0.00162 0.00732 1.82144 A96 2.05069 -0.00003 -0.00274 0.00041 -0.00233 2.04836 A97 1.93964 -0.00031 -0.00365 -0.00034 -0.00399 1.93565 A98 1.86686 0.00015 0.00197 -0.00034 0.00163 1.86849 A99 1.93872 -0.00023 -0.00065 -0.00056 -0.00120 1.93751 A100 1.90356 0.00004 0.00107 -0.00007 0.00100 1.90456 A101 1.89826 0.00016 0.00323 -0.00014 0.00309 1.90135 A102 1.91643 0.00019 -0.00204 0.00150 -0.00054 1.91589 A103 2.04688 0.00042 -0.00178 0.00096 -0.00081 2.04607 A104 1.93304 0.00001 0.00064 -0.00007 0.00057 1.93362 A105 1.87245 -0.00030 -0.00053 -0.00003 -0.00056 1.87189 A106 1.93391 0.00035 0.00069 0.00020 0.00088 1.93480 A107 1.91529 0.00016 -0.00016 0.00017 0.00002 1.91531 A108 1.90692 -0.00018 -0.00042 -0.00022 -0.00064 1.90628 A109 1.90174 -0.00004 -0.00023 -0.00005 -0.00028 1.90146 A110 3.23155 -0.00143 -0.00498 -0.00110 -0.00599 3.22556 A111 3.17650 0.00073 -0.00335 0.00015 -0.00320 3.17330 A112 2.88186 0.00034 -0.00033 0.00117 0.00085 2.88271 A113 3.04738 0.00010 0.00659 0.00207 0.00865 3.05603 D1 0.11829 -0.00024 -0.00798 0.00257 -0.00541 0.11288 D2 2.48430 -0.00055 -0.00725 0.00282 -0.00443 2.47988 D3 -1.93244 -0.00052 -0.00671 0.00280 -0.00392 -1.93636 D4 -0.60092 -0.00040 0.00614 0.00326 0.00940 -0.59153 D5 -2.99391 0.00052 0.00630 0.00486 0.01116 -2.98275 D6 1.42476 -0.00018 0.00494 0.00342 0.00836 1.43312 D7 0.66121 -0.00024 -0.01392 0.00434 -0.00958 0.65163 D8 -1.41710 0.00073 -0.01128 0.00462 -0.00666 -1.42377 D9 2.81764 -0.00035 -0.01267 0.00002 -0.01265 2.80499 D10 3.04345 0.00042 0.01171 -0.00434 0.00736 3.05080 D11 -1.18512 -0.00025 0.01283 -0.00518 0.00768 -1.17745 D12 0.85199 0.00073 0.02158 -0.00415 0.01740 0.86939 D13 -1.08740 0.00045 0.01207 -0.00689 0.00518 -1.08222 D14 0.96722 -0.00022 0.01319 -0.00773 0.00550 0.97272 D15 3.00433 0.00076 0.02194 -0.00670 0.01522 3.01955 D16 0.96892 -0.00048 0.00863 -0.00790 0.00072 0.96964 D17 3.02354 -0.00115 0.00975 -0.00874 0.00104 3.02458 D18 -1.22254 -0.00017 0.01850 -0.00771 0.01076 -1.21177 D19 2.46582 0.00309 0.00175 0.00567 0.00742 2.47324 D20 -1.76020 0.00127 -0.00115 0.00398 0.00281 -1.75738 D21 0.28487 0.00059 -0.00668 0.00175 -0.00496 0.27991 D22 -0.82149 -0.00035 -0.00465 0.00123 -0.00341 -0.82490 D23 -2.78442 -0.00069 -0.00367 0.00093 -0.00273 -2.78716 D24 1.27868 -0.00071 -0.00153 0.00113 -0.00042 1.27825 D25 -2.98088 0.00023 0.00379 0.00025 0.00404 -2.97684 D26 1.33937 -0.00010 0.00478 -0.00005 0.00472 1.34409 D27 -0.88072 -0.00012 0.00692 0.00015 0.00703 -0.87368 D28 1.30588 0.00003 0.00222 0.00004 0.00227 1.30815 D29 -0.65705 -0.00030 0.00320 -0.00026 0.00295 -0.65410 D30 -2.87714 -0.00032 0.00534 -0.00006 0.00526 -2.87188 D31 2.44099 -0.00033 0.00353 -0.00276 0.00077 2.44176 D32 -1.83160 0.00175 0.00864 0.00069 0.00934 -1.82226 D33 0.21142 -0.00041 0.00763 -0.00218 0.00545 0.21688 D34 0.51932 -0.00082 -0.00972 -0.00799 -0.01772 0.50160 D35 -3.00834 -0.00092 0.00342 -0.00481 -0.00141 -3.00975 D36 2.58251 0.00063 -0.00854 -0.00661 -0.01512 2.56739 D37 -0.94514 0.00052 0.00461 -0.00342 0.00119 -0.94395 D38 -1.50324 0.00051 -0.00642 -0.00548 -0.01189 -1.51513 D39 1.25229 0.00041 0.00673 -0.00230 0.00442 1.25671 D40 -0.60873 -0.00039 -0.00674 0.00151 -0.00523 -0.61396 D41 -2.71383 -0.00083 -0.00975 0.00132 -0.00843 -2.72226 D42 1.41248 -0.00042 -0.00425 0.00219 -0.00206 1.41041 D43 -2.77289 0.00040 -0.00182 0.00282 0.00102 -2.77187 D44 1.40520 -0.00004 -0.00483 0.00263 -0.00219 1.40301 D45 -0.75168 0.00037 0.00067 0.00350 0.00418 -0.74750 D46 1.42805 0.00125 -0.00742 0.00057 -0.00684 1.42120 D47 -0.67706 0.00082 -0.01042 0.00038 -0.01004 -0.68710 D48 -2.83393 0.00123 -0.00493 0.00125 -0.00368 -2.83761 D49 -0.26559 0.00020 0.00522 0.00185 0.00722 -0.25837 D50 2.82574 -0.00020 0.00858 0.00135 0.01004 2.83579 D51 -3.09286 0.00009 -0.00719 -0.00171 -0.00884 -3.10170 D52 -0.00153 -0.00031 -0.00384 -0.00221 -0.00601 -0.00754 D53 -2.82230 0.00047 -0.00734 -0.00044 -0.00766 -2.82997 D54 0.35209 0.00040 -0.00861 -0.00044 -0.00895 0.34313 D55 -0.02102 0.00021 0.00328 0.00167 0.00495 -0.01607 D56 -3.12982 0.00014 0.00201 0.00167 0.00366 -3.12616 D57 0.02354 0.00028 0.00271 0.00178 0.00444 0.02798 D58 -2.94741 0.00137 -0.00815 0.00479 -0.00318 -2.95058 D59 3.11370 -0.00010 0.00625 0.00130 0.00753 3.12123 D60 0.14275 0.00099 -0.00461 0.00431 -0.00009 0.14266 D61 2.96913 -0.00034 -0.00351 -0.00269 -0.00621 2.96293 D62 -0.03641 -0.00016 -0.00048 -0.00065 -0.00110 -0.03751 D63 -0.40221 -0.00011 0.01248 -0.00507 0.00747 -0.39474 D64 2.87543 0.00007 0.01551 -0.00303 0.01257 2.88801 D65 0.96038 -0.00058 -0.00233 0.00139 -0.00091 0.95947 D66 -2.28063 -0.00068 0.00483 0.00334 0.00817 -2.27245 D67 -1.93589 -0.00048 -0.01911 0.00426 -0.01476 -1.95065 D68 1.10628 -0.00058 -0.01195 0.00621 -0.00567 1.10061 D69 -1.96520 0.00006 -0.01118 0.00097 -0.01020 -1.97541 D70 -0.01146 -0.00001 -0.00752 0.00011 -0.00735 -0.01882 D71 1.98219 0.00042 -0.01054 0.00034 -0.01017 1.97202 D72 1.38015 -0.00086 -0.03375 0.00489 -0.02896 1.35120 D73 -2.94929 -0.00093 -0.03009 0.00403 -0.02611 -2.97540 D74 -0.95563 -0.00050 -0.03310 0.00426 -0.02893 -0.98456 D75 -0.03145 -0.00004 0.00191 0.00039 0.00231 -0.02914 D76 -3.13432 -0.00001 0.00123 0.00001 0.00125 -3.13307 D77 2.96132 -0.00032 -0.00136 -0.00189 -0.00327 2.95805 D78 -0.14155 -0.00030 -0.00204 -0.00227 -0.00433 -0.14588 D79 0.03577 -0.00006 -0.00183 -0.00068 -0.00250 0.03326 D80 -3.13854 0.00003 -0.00065 -0.00068 -0.00131 -3.13984 D81 -2.98628 0.00026 0.00041 0.00107 0.00148 -2.98480 D82 0.12260 0.00035 0.00159 0.00106 0.00268 0.12527 D83 -3.05073 0.00003 0.00043 0.00050 0.00092 -3.04981 D84 0.08052 0.00007 0.00229 0.00218 0.00447 0.08500 D85 0.12583 0.00009 -0.00027 0.00014 -0.00013 0.12570 D86 -3.02611 0.00013 0.00160 0.00183 0.00343 -3.02268 D87 -3.08309 -0.00007 -0.00518 -0.00149 -0.00667 -3.08976 D88 0.02273 0.00003 -0.00150 -0.00066 -0.00216 0.02058 D89 0.04761 -0.00004 -0.00321 0.00028 -0.00293 0.04468 D90 -3.12975 0.00007 0.00047 0.00112 0.00158 -3.12817 D91 -2.95474 -0.00058 -0.01673 -0.00803 -0.02439 -2.97913 D92 -0.53017 0.00033 0.02727 0.00675 0.03365 -0.49652 D93 0.22112 -0.00068 -0.02023 -0.00884 -0.02869 0.19242 D94 2.64568 0.00023 0.02376 0.00595 0.02934 2.67502 D95 -0.06013 -0.00002 0.00050 -0.00085 -0.00035 -0.06048 D96 3.04478 0.00009 0.00428 0.00000 0.00429 3.04907 D97 3.09052 -0.00004 0.00085 0.00064 0.00151 3.09203 D98 -0.01172 -0.00012 -0.00062 0.00065 0.00001 -0.01171 D99 0.76206 0.00083 0.00124 -0.00020 0.00103 0.76308 D100 2.88447 0.00036 -0.00058 0.00017 -0.00040 2.88407 D101 -1.24545 -0.00007 -0.00150 -0.00188 -0.00336 -1.24881 D102 -1.19552 0.00047 -0.00202 -0.00023 -0.00227 -1.19779 D103 0.92689 -0.00000 -0.00384 0.00014 -0.00370 0.92319 D104 3.08016 -0.00043 -0.00476 -0.00191 -0.00666 3.07350 D105 2.96480 0.00114 0.00010 0.00077 0.00084 2.96564 D106 -1.19598 0.00067 -0.00172 0.00113 -0.00059 -1.19656 D107 0.95729 0.00024 -0.00264 -0.00091 -0.00355 0.95374 D108 -2.68007 -0.00028 0.07485 -0.00018 0.07466 -2.60541 D109 -0.59196 0.00022 0.08097 0.00035 0.08133 -0.51063 D110 1.52313 0.00033 0.07878 0.00010 0.07889 1.60201 D111 2.59072 0.00064 -0.08947 0.00052 -0.08897 2.50176 D112 0.23875 0.00041 -0.08514 0.00001 -0.08514 0.15361 D113 -1.64336 -0.00001 -0.08891 -0.00109 -0.08997 -1.73333 D114 0.35445 -0.00037 0.01377 0.00071 0.01453 0.36898 D115 2.42044 -0.00021 0.01714 0.00234 0.01955 2.43998 D116 -1.85256 0.00013 0.01976 0.00598 0.02570 -1.82686 D117 -3.05385 0.00012 0.01425 0.00211 0.01643 -3.03742 D118 -0.98786 0.00029 0.01762 0.00374 0.02144 -0.96642 D119 1.02233 0.00063 0.02024 0.00739 0.02760 1.04993 D120 -2.51829 -0.00024 -0.00605 -0.00832 -0.01443 -2.53273 D121 -0.48578 -0.00025 -0.00009 -0.00704 -0.00721 -0.49299 D122 1.57181 -0.00040 -0.00161 -0.00805 -0.00972 1.56210 D123 -0.49151 -0.00010 -0.00006 -0.00591 -0.00600 -0.49751 D124 1.54101 -0.00011 0.00590 -0.00463 0.00122 1.54223 D125 -2.68459 -0.00026 0.00438 -0.00565 -0.00128 -2.68587 D126 1.52901 0.00046 0.00206 -0.00191 0.00018 1.52919 D127 -2.72166 0.00046 0.00802 -0.00063 0.00740 -2.71425 D128 -0.66407 0.00031 0.00650 -0.00164 0.00490 -0.65917 D129 -2.92642 0.00004 -0.01614 -0.00780 -0.02390 -2.95033 D130 -0.86445 0.00004 -0.01214 -0.00713 -0.01923 -0.88368 D131 1.19594 0.00012 -0.01396 -0.00771 -0.02163 1.17431 D132 0.47490 -0.00030 -0.01581 -0.00896 -0.02475 0.45015 D133 2.53688 -0.00030 -0.01182 -0.00830 -0.02008 2.51680 D134 -1.68592 -0.00022 -0.01363 -0.00887 -0.02248 -1.70840 D135 -3.03135 0.00045 -0.01004 -0.00010 -0.01013 -3.04148 D136 -1.00812 0.00030 -0.00568 -0.00114 -0.00678 -1.01490 D137 1.03480 0.00020 -0.00976 -0.00120 -0.01094 1.02386 D138 0.20445 0.00035 -0.01663 -0.00217 -0.01877 0.18568 D139 2.22769 0.00020 -0.01227 -0.00321 -0.01543 2.21226 D140 -2.01258 0.00010 -0.01635 -0.00327 -0.01959 -2.03217 D141 -1.37738 -0.00044 0.03723 -0.01041 0.02685 -1.35053 D142 0.59341 0.00074 0.04092 -0.00731 0.03361 0.62701 D143 2.98857 0.00011 0.03883 -0.00954 0.02926 3.01784 D144 1.21351 -0.00001 0.02954 0.00567 0.03522 1.24873 D145 -2.99361 -0.00003 0.03000 0.00518 0.03518 -2.95843 D146 -0.90246 0.00016 0.02838 0.00647 0.03484 -0.86762 D147 0.81061 0.00006 0.00749 -0.00539 0.00210 0.81271 D148 2.90057 0.00008 0.00734 -0.00523 0.00211 2.90268 D149 -1.30858 0.00004 0.00712 -0.00520 0.00193 -1.30665 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.348213 0.001800 NO RMS Displacement 0.048081 0.001200 NO Predicted change in Energy=-2.309655D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:36:48 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.095149 14.199748 -1.539805 2 8 0 21.028264 13.935303 -2.667012 3 8 0 20.186047 13.548615 -0.166222 4 8 0 20.053763 15.848167 -1.204290 5 6 0 20.726241 16.806743 -2.026691 6 1 0 20.659145 16.522270 -3.081045 7 1 0 21.787452 16.843686 -1.751119 8 6 0 20.162108 18.204010 -1.805035 9 1 0 20.777000 18.902987 -2.388538 10 8 0 18.776000 18.313563 -2.294068 11 6 0 18.014340 19.111687 -1.424262 12 1 0 17.345877 19.759950 -1.994211 13 7 0 17.117841 18.200882 -0.601572 14 6 0 17.477768 16.925520 -0.310435 15 1 0 18.281024 16.407647 -0.819460 16 7 0 16.775055 16.424140 0.695367 17 6 0 15.879995 17.412948 1.062475 18 6 0 14.761459 17.372176 1.942288 19 8 0 14.301787 16.417571 2.576759 20 7 0 14.135393 18.641242 1.993791 21 1 0 13.379415 18.708817 2.666854 22 6 0 14.482533 19.735032 1.226542 23 7 0 13.801263 20.897569 1.461877 24 1 0 13.979635 21.627733 0.784273 25 1 0 12.853348 20.856683 1.811368 26 7 0 15.440105 19.715703 0.326069 27 6 0 16.105943 18.540606 0.272653 28 6 0 20.036395 18.675053 -0.353206 29 1 0 19.568114 17.869242 0.207990 30 6 0 19.000559 19.802842 -0.486975 31 1 0 18.572214 20.111971 0.467930 32 1 0 19.438650 20.675080 -0.986216 33 8 0 21.238203 19.000081 0.275189 34 78 0 17.450806 14.636007 1.466882 35 7 0 19.347827 15.389418 1.819204 36 7 0 15.460265 13.940434 1.275807 37 7 0 18.383287 12.785711 1.743124 38 1 0 17.801470 11.966825 1.568538 39 1 0 19.117785 12.849098 0.983686 40 1 0 18.842833 12.645852 2.644260 41 1 0 15.266189 13.050436 1.733908 42 1 0 14.881755 14.665846 1.732140 43 1 0 15.178614 13.858215 0.297852 44 1 0 19.498808 16.434751 1.898811 45 1 0 19.692283 15.039853 2.716048 46 1 0 19.965055 14.999479 1.084036 47 15 0 21.248623 18.720129 1.960513 48 8 0 22.607956 18.234960 2.319809 49 8 0 19.964433 17.965935 2.277796 50 8 0 20.964685 20.248385 2.489510 51 6 0 22.058369 21.163646 2.467174 52 1 0 22.308380 21.450307 1.437139 53 1 0 21.743397 22.053856 3.020720 54 1 0 22.944285 20.728079 2.939655 55 8 0 18.513838 13.973056 -1.983846 56 6 0 18.157917 14.304131 -3.328746 57 1 0 18.884595 13.892449 -4.035231 58 1 0 17.171035 13.871199 -3.519249 59 1 0 18.101324 15.393193 -3.461549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1005082 0.0945755 0.0688245 Leave Link 202 at Mon Dec 8 20:36:48 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4929.1476510237 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:36:48 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= 19306 NPrTT= 120500 LenC2= 16218 LenP2D= 54239. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.69D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:36:49 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:36:49 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.028398 -0.028764 0.056804 Rot= 1.000000 0.000591 -0.000254 -0.000494 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30837533652 Leave Link 401 at Mon Dec 8 20:36:51 2025, MaxMem= 4026531840 cpu: 38.8 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51038632725 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51038632725 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-03 BMatP= 5.46D-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= 1.281 Goal= None Shift= 0.000 GapD= 1.281 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-04 MaxDP=1.35D-02 OVMax= 1.94D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 E= -2465.51976638332 Delta-E= -0.009380056069 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51976638332 IErMin= 2 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 5.46D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: -0.448D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.447D-01 0.104D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=3.46D-03 DE=-9.38D-03 OVMax= 4.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.67D-05 CP: 1.00D+00 1.07D+00 E= -2465.51968258945 Delta-E= 0.000083793868 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51976638332 IErMin= 2 ErrMin= 3.52D-04 ErrMax= 5.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: -0.477D-01 0.664D+00 0.384D+00 Coeff-En: 0.000D+00 0.623D+00 0.377D+00 Coeff: -0.147D-01 0.635D+00 0.379D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=2.49D-03 DE= 8.38D-05 OVMax= 2.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.08D+00 4.05D-01 E= -2465.51991342789 Delta-E= -0.000230838445 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.51991342789 IErMin= 4 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 1.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.188D+00 0.173D+00 0.655D+00 Coeff: -0.160D-01 0.188D+00 0.173D+00 0.655D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=4.61D-04 DE=-2.31D-04 OVMax= 4.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 1.08D+00 4.58D-01 7.42D-01 E= -2465.51991698307 Delta-E= -0.000003555174 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.51991698307 IErMin= 5 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 6.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.432D-01 0.675D-01 0.430D+00 0.464D+00 Coeff: -0.465D-02 0.432D-01 0.675D-01 0.430D+00 0.464D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=2.36D-04 DE=-3.56D-06 OVMax= 2.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.08D+00 4.55D-01 8.49D-01 5.73D-01 E= -2465.51991843003 Delta-E= -0.000001446965 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.51991843003 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-03 0.486D-03 0.164D-01 0.161D+00 0.253D+00 0.570D+00 Coeff: -0.647D-03 0.486D-03 0.164D-01 0.161D+00 0.253D+00 0.570D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=7.05D-05 DE=-1.45D-06 OVMax= 7.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.00D+00 1.08D+00 4.59D-01 8.52D-01 6.29D-01 CP: 5.95D-01 E= -2465.51991851203 Delta-E= -0.000000081995 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.51991851203 IErMin= 7 ErrMin= 3.97D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.518D-02 0.182D-02 0.465D-01 0.971D-01 0.337D+00 Coeff-Com: 0.522D+00 Coeff: 0.138D-03-0.518D-02 0.182D-02 0.465D-01 0.971D-01 0.337D+00 Coeff: 0.522D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=1.90D-05 DE=-8.20D-08 OVMax= 3.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.08D+00 4.59D-01 8.56D-01 6.25D-01 CP: 6.77D-01 5.95D-01 E= -2465.51991852420 Delta-E= -0.000000012166 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.51991852420 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.339D-02-0.378D-03 0.148D-01 0.381D-01 0.161D+00 Coeff-Com: 0.331D+00 0.458D+00 Coeff: 0.143D-03-0.339D-02-0.378D-03 0.148D-01 0.381D-01 0.161D+00 Coeff: 0.331D+00 0.458D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=5.03D-06 DE=-1.22D-08 OVMax= 1.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.08D+00 4.59D-01 8.56D-01 6.29D-01 CP: 6.75D-01 6.59D-01 5.69D-01 E= -2465.51991852622 Delta-E= -0.000000002022 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.51991852622 IErMin= 9 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-04-0.132D-02-0.416D-03 0.300D-02 0.101D-01 0.509D-01 Coeff-Com: 0.124D+00 0.256D+00 0.558D+00 Coeff: 0.656D-04-0.132D-02-0.416D-03 0.300D-02 0.101D-01 0.509D-01 Coeff: 0.124D+00 0.256D+00 0.558D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.21D-06 DE=-2.02D-09 OVMax= 3.24D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.08D+00 4.59D-01 8.57D-01 6.30D-01 CP: 6.81D-01 6.62D-01 6.34D-01 7.85D-01 E= -2465.51991852630 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.51991852630 IErMin=10 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.155D-03-0.155D-03-0.777D-03-0.768D-03 0.102D-02 Coeff-Com: 0.129D-01 0.674D-01 0.311D+00 0.610D+00 Coeff: 0.123D-04-0.155D-03-0.155D-03-0.777D-03-0.768D-03 0.102D-02 Coeff: 0.129D-01 0.674D-01 0.311D+00 0.610D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=9.71D-07 DE=-7.91D-11 OVMax= 1.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 1.08D+00 4.59D-01 8.57D-01 6.30D-01 CP: 6.81D-01 6.70D-01 6.48D-01 8.73D-01 7.60D-01 E= -2465.51991852631 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.51991852631 IErMin=11 ErrMin= 5.69D-08 ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 2.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05 0.983D-04-0.360D-04-0.939D-03-0.198D-02-0.684D-02 Coeff-Com: -0.101D-01 0.527D-02 0.111D+00 0.386D+00 0.518D+00 Coeff: -0.172D-05 0.983D-04-0.360D-04-0.939D-03-0.198D-02-0.684D-02 Coeff: -0.101D-01 0.527D-02 0.111D+00 0.386D+00 0.518D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=4.31D-07 DE=-1.55D-11 OVMax= 6.76D-07 SCF Done: E(RB3LYP) = -2465.51991853 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373868144686D+03 PE=-1.562800685433D+04 EE= 5.859471140092D+03 Leave Link 502 at Mon Dec 8 20:37:25 2025, MaxMem= 4026531840 cpu: 833.9 elap: 34.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:37:26 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= 19306 NPrTT= 120500 LenC2= 16218 LenP2D= 54239. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:37:26 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:37:26 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:37:37 2025, MaxMem= 4026531840 cpu: 252.2 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.28450470D+00-2.46422853D-02 5.70051596D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000497117 0.000535935 0.000991062 2 8 0.000062410 -0.000008893 -0.000118461 3 8 -0.000282541 0.000286966 -0.000009410 4 8 -0.000161068 -0.000633145 -0.000321493 5 6 0.001088290 -0.000131499 0.000389502 6 1 -0.000128439 0.000246559 -0.000146705 7 1 -0.000103015 0.000004913 -0.000438910 8 6 -0.000309770 0.000596840 -0.000083754 9 1 0.000074894 -0.000064058 0.000004563 10 8 0.001085939 -0.000740490 -0.000007853 11 6 -0.002612314 -0.001007454 0.000484909 12 1 0.000196200 0.000045162 -0.000123949 13 7 0.000848913 0.001986030 0.000002837 14 6 -0.000237492 -0.000012966 0.000023430 15 1 -0.000274833 -0.000074445 0.000068417 16 7 0.001602126 0.000312970 -0.000857203 17 6 -0.000690335 -0.000080286 0.000064526 18 6 0.000024043 -0.000183122 -0.000133116 19 8 0.000144763 -0.000879864 -0.000172917 20 7 0.000064437 0.000206243 0.000183714 21 1 0.000013027 -0.000043104 -0.000047373 22 6 -0.000344905 0.000718412 0.000298710 23 7 -0.000317308 -0.000598193 -0.000508056 24 1 0.000225873 -0.000188250 0.000294122 25 1 0.000372490 0.000001342 0.000001816 26 7 0.000139457 0.000022610 -0.000171153 27 6 -0.000291737 -0.000160958 0.000394401 28 6 -0.001095325 0.000396500 -0.000900124 29 1 0.000616372 0.000468983 -0.000349299 30 6 0.000334274 -0.000371561 -0.000862345 31 1 -0.000037838 -0.000078465 0.000096962 32 1 -0.000007405 0.000095776 0.000205048 33 8 0.000075522 -0.002038034 0.002321591 34 78 -0.000234307 0.000082892 0.000218212 35 7 0.001136343 -0.002384631 -0.000037536 36 7 -0.000364176 0.000775808 0.000165687 37 7 -0.000192967 -0.000132888 0.000838052 38 1 0.000067863 -0.000059651 -0.000189546 39 1 0.000115207 0.000020775 -0.000777013 40 1 -0.000169768 0.000018140 0.000050003 41 1 0.000064535 -0.000088548 -0.000011222 42 1 0.000051876 -0.000009059 -0.000003490 43 1 -0.000118009 0.000097770 0.000045162 44 1 -0.000098842 0.000949603 -0.000872515 45 1 -0.000128506 -0.000220082 0.000097229 46 1 -0.000736139 0.000363417 0.000078215 47 15 0.001989159 0.001278406 -0.003209168 48 8 -0.000122689 -0.000073569 0.000638943 49 8 -0.000905101 0.000386246 0.001770822 50 8 -0.000169019 0.000638506 0.000872064 51 6 -0.000043271 0.000133823 0.000318921 52 1 0.000091779 0.000053702 -0.000066942 53 1 -0.000125158 -0.000005107 -0.000146412 54 1 -0.000015353 -0.000056002 -0.000113927 55 8 -0.000527580 -0.000630665 -0.000308767 56 6 -0.000146621 -0.000057192 0.000006731 57 1 0.000003832 0.000119359 0.000096148 58 1 -0.000011093 0.000077854 0.000164296 59 1 0.000016185 0.000090638 -0.000197437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209168 RMS 0.000646210 Leave Link 716 at Mon Dec 8 20:37:37 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006850644 RMS 0.000872731 Search for a local minimum. Step number 121 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87273D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 DE= -1.95D-04 DEPred=-2.31D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.8177D+00 7.8325D-01 Trust test= 8.42D-01 RLast= 2.61D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 ITU= -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00080 0.00136 0.00140 0.00238 0.00276 Eigenvalues --- 0.00350 0.00520 0.00558 0.00888 0.01086 Eigenvalues --- 0.01234 0.01319 0.01462 0.01598 0.01655 Eigenvalues --- 0.01740 0.01786 0.01922 0.02030 0.02120 Eigenvalues --- 0.02285 0.02411 0.02552 0.02744 0.02907 Eigenvalues --- 0.03077 0.03288 0.03412 0.03568 0.03640 Eigenvalues --- 0.03787 0.03917 0.04043 0.04361 0.04587 Eigenvalues --- 0.04992 0.05041 0.05234 0.05672 0.05951 Eigenvalues --- 0.06059 0.06175 0.06276 0.06641 0.07017 Eigenvalues --- 0.07061 0.07544 0.08064 0.08706 0.09205 Eigenvalues --- 0.09896 0.09938 0.10265 0.10439 0.11024 Eigenvalues --- 0.11559 0.11699 0.11999 0.12244 0.12346 Eigenvalues --- 0.13026 0.13285 0.14328 0.14371 0.15007 Eigenvalues --- 0.15167 0.15424 0.15648 0.15720 0.15761 Eigenvalues --- 0.15881 0.15938 0.15953 0.15987 0.16017 Eigenvalues --- 0.16084 0.16140 0.16265 0.16487 0.16531 Eigenvalues --- 0.16715 0.16895 0.17201 0.17452 0.17987 Eigenvalues --- 0.18290 0.19169 0.19561 0.20178 0.20942 Eigenvalues --- 0.21514 0.21815 0.22393 0.22926 0.23593 Eigenvalues --- 0.24144 0.24291 0.24445 0.24827 0.24956 Eigenvalues --- 0.25102 0.25306 0.26233 0.26521 0.27082 Eigenvalues --- 0.28283 0.28675 0.29048 0.30219 0.31012 Eigenvalues --- 0.31913 0.32775 0.33357 0.33499 0.33976 Eigenvalues --- 0.34134 0.34198 0.34307 0.34330 0.34354 Eigenvalues --- 0.34428 0.34465 0.34563 0.34616 0.34760 Eigenvalues --- 0.34950 0.35257 0.35517 0.35805 0.36115 Eigenvalues --- 0.36564 0.36857 0.37041 0.39601 0.41312 Eigenvalues --- 0.41893 0.42541 0.42771 0.43258 0.43395 Eigenvalues --- 0.43400 0.43547 0.43667 0.43804 0.43978 Eigenvalues --- 0.44265 0.44307 0.44864 0.46070 0.47191 Eigenvalues --- 0.48088 0.49465 0.50154 0.51500 0.52267 Eigenvalues --- 0.54614 0.56356 0.58140 0.61023 0.62936 Eigenvalues --- 0.65256 0.66800 0.66803 0.72585 0.78187 Eigenvalues --- 0.88126 1.01830 1.42338 2.03878 5.50913 Eigenvalues --- 16.43551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.44260144D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.95D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2836227023D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.49D-07 Info= 0 Equed=N FErr= 2.88D-09 BErr= 7.07D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.74D-07 Info= 0 Equed=N FErr= 1.74D-09 BErr= 3.85D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.87D-07 Info= 0 Equed=N FErr= 6.97D-10 BErr= 5.76D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.63D-06 Info= 0 Equed=N FErr= 6.37D-11 BErr= 6.69D-17 RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29337 1.23022 0.13934 -1.02611 -1.24528 RFO-DIIS coefs: 0.17681 1.43165 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03990619 RMS(Int)= 0.00038419 Iteration 2 RMS(Cart)= 0.00108719 RMS(Int)= 0.00016509 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00016509 ITry= 1 IFail=0 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81006 0.00013 0.00007 0.00006 0.00013 2.81019 R2 2.87771 -0.00015 0.00054 -0.00044 0.00010 2.87780 R3 3.17989 -0.00054 -0.00117 -0.00124 -0.00241 3.17748 R4 3.13325 0.00076 -0.00018 0.00094 0.00077 3.13401 R5 2.70398 0.00058 -0.00192 0.00049 -0.00143 2.70256 R6 2.06758 0.00009 -0.00011 0.00066 0.00055 2.06813 R7 2.07309 -0.00021 0.00035 -0.00035 0.00001 2.07309 R8 2.87818 0.00019 -0.00015 0.00031 0.00017 2.87835 R9 2.07624 -0.00000 0.00030 0.00014 0.00044 2.07668 R10 2.78531 0.00113 -0.00211 0.00007 -0.00205 2.78326 R11 2.89412 0.00052 0.00226 -0.00077 0.00150 2.89562 R12 2.65484 0.00111 0.00064 0.00234 0.00296 2.65780 R13 2.06312 -0.00003 -0.00017 -0.00005 -0.00022 2.06290 R14 2.87220 -0.00118 0.00055 -0.00428 -0.00373 2.86846 R15 2.88382 0.00040 0.00000 -0.00004 -0.00004 2.88378 R16 2.56394 0.00064 0.00039 0.00061 0.00100 2.56495 R17 2.60729 0.00048 -0.00055 0.00145 0.00092 2.60821 R18 2.04625 -0.00020 -0.00036 -0.00045 -0.00081 2.04544 R19 2.50474 -0.00127 -0.00021 -0.00156 -0.00179 2.50295 R20 2.61414 -0.00030 -0.00002 0.00024 0.00021 2.61436 R21 3.89545 0.00018 0.00139 -0.00116 0.00023 3.89568 R22 2.69036 -0.00061 0.00014 -0.00028 -0.00014 2.69022 R23 2.63648 0.00011 0.00039 0.00002 0.00042 2.63690 R24 2.33373 0.00054 -0.00056 0.00048 -0.00008 2.33365 R25 2.67591 0.00015 0.00079 -0.00040 0.00039 2.67630 R26 1.91701 -0.00004 -0.00003 -0.00002 -0.00006 1.91695 R27 2.60861 0.00033 -0.00007 0.00019 0.00012 2.60873 R28 2.58486 -0.00084 -0.00059 -0.00264 -0.00322 2.58163 R29 2.48423 0.00046 0.00006 0.00069 0.00075 2.48498 R30 1.91236 -0.00029 0.00013 -0.00097 -0.00083 1.91153 R31 1.91073 -0.00035 0.00008 -0.00113 -0.00105 1.90968 R32 2.55431 -0.00010 0.00001 -0.00060 -0.00059 2.55372 R33 2.05586 -0.00079 0.00023 -0.00032 -0.00009 2.05577 R34 2.90475 -0.00172 -0.00055 0.00074 0.00021 2.90495 R35 2.63538 0.00182 -0.00247 0.00270 0.00023 2.63561 R36 2.06221 0.00008 0.00057 -0.00028 0.00029 2.06251 R37 2.07178 -0.00002 -0.00002 0.00002 -0.00000 2.07178 R38 3.22850 -0.00032 0.00322 -0.00591 -0.00269 3.22581 R39 3.91427 -0.00044 -0.00002 0.00210 0.00208 3.91634 R40 4.00095 0.00007 0.00115 -0.00188 -0.00073 4.00022 R41 3.95013 0.00003 -0.00257 0.00006 -0.00252 3.94761 R42 2.00155 0.00086 0.00020 -0.00125 -0.00105 2.00051 R43 1.93194 0.00012 0.00020 -0.00018 0.00001 1.93195 R44 1.95794 -0.00063 -0.00124 0.00084 -0.00040 1.95754 R45 1.92680 0.00006 -0.00024 0.00011 -0.00013 1.92667 R46 1.95396 -0.00004 -0.00058 0.00025 -0.00032 1.95363 R47 1.92945 -0.00002 -0.00008 0.00008 -0.00001 1.92944 R48 1.92675 0.00004 -0.00007 0.00008 0.00001 1.92676 R49 2.00012 0.00064 -0.00122 0.00152 0.00030 2.00042 R50 1.92973 -0.00003 0.00054 -0.00025 0.00029 1.93002 R51 2.81072 0.00007 -0.00195 0.00114 -0.00081 2.80991 R52 2.87749 0.00094 -0.00122 0.00076 -0.00046 2.87703 R53 3.10285 0.00103 0.00142 0.00303 0.00445 3.10730 R54 2.69533 0.00001 0.00083 -0.00032 0.00050 2.69583 R55 2.07496 0.00010 -0.00089 0.00066 -0.00023 2.07473 R56 2.06845 -0.00004 0.00043 -0.00021 0.00021 2.06866 R57 2.06820 -0.00004 0.00019 -0.00030 -0.00011 2.06808 R58 2.70240 0.00002 -0.00034 0.00021 -0.00013 2.70227 R59 2.06721 -0.00010 0.00006 -0.00010 -0.00003 2.06718 R60 2.06807 -0.00005 -0.00001 0.00004 0.00003 2.06810 R61 2.07603 0.00011 -0.00008 0.00003 -0.00005 2.07598 A1 2.17760 0.00029 -0.00069 -0.00028 -0.00096 2.17664 A2 1.91855 -0.00003 -0.00068 -0.00004 -0.00072 1.91783 A3 1.95104 -0.00002 0.00069 -0.00055 0.00014 1.95117 A4 1.81366 -0.00042 0.00065 0.00152 0.00218 1.81584 A5 1.81320 -0.00034 0.00121 -0.00177 -0.00056 1.81264 A6 1.73542 0.00058 -0.00137 0.00169 0.00031 1.73573 A7 2.12952 0.00232 0.00104 0.00092 0.00196 2.13148 A8 1.92929 0.00085 -0.00043 0.00008 -0.00036 1.92893 A9 1.91008 0.00059 0.00123 0.00100 0.00225 1.91233 A10 1.93571 -0.00188 0.00187 -0.00028 0.00160 1.93731 A11 1.88614 -0.00021 -0.00207 0.00010 -0.00196 1.88418 A12 1.93484 0.00027 0.00230 -0.00531 -0.00301 1.93183 A13 1.86591 0.00041 -0.00314 0.00463 0.00151 1.86742 A14 1.87450 0.00054 -0.00150 -0.00001 -0.00156 1.87294 A15 1.94790 0.00034 0.00281 -0.00505 -0.00221 1.94569 A16 2.03816 -0.00063 -0.00270 0.00648 0.00379 2.04195 A17 1.87844 -0.00061 0.00099 0.00100 0.00202 1.88046 A18 1.93235 -0.00023 -0.00135 -0.00186 -0.00325 1.92909 A19 1.78695 0.00053 0.00221 -0.00098 0.00125 1.78820 A20 1.92480 -0.00052 -0.00060 0.00140 0.00069 1.92549 A21 1.92417 0.00159 -0.00070 -0.00048 -0.00115 1.92302 A22 1.89069 -0.00242 0.00024 0.00059 0.00083 1.89152 A23 1.86209 -0.00057 -0.00055 -0.00157 -0.00214 1.85995 A24 1.85173 -0.00043 -0.00003 0.00338 0.00334 1.85507 A25 2.03466 -0.00187 -0.00105 0.00055 -0.00044 2.03421 A26 1.89668 0.00362 0.00213 -0.00246 -0.00030 1.89638 A27 2.12112 -0.00092 0.00069 -0.00401 -0.00320 2.11792 A28 2.24979 0.00149 -0.00228 0.00527 0.00294 2.25273 A29 1.86507 -0.00029 -0.00021 -0.00015 -0.00033 1.86474 A30 2.14775 -0.00015 0.00158 0.00053 0.00214 2.14990 A31 1.95817 0.00062 -0.00014 -0.00024 -0.00043 1.95774 A32 2.17620 -0.00042 -0.00162 -0.00021 -0.00177 2.17443 A33 1.84837 -0.00040 0.00046 0.00099 0.00153 1.84991 A34 2.02455 0.00131 0.00183 0.00300 0.00501 2.02956 A35 2.39326 -0.00089 -0.00402 -0.00380 -0.00749 2.38577 A36 2.28085 -0.00157 0.00147 -0.00026 0.00123 2.28208 A37 1.89940 0.00083 -0.00065 -0.00036 -0.00106 1.89834 A38 2.09467 0.00062 -0.00101 0.00052 -0.00049 2.09419 A39 2.25502 -0.00067 0.00088 -0.00014 0.00075 2.25577 A40 1.92216 -0.00026 -0.00015 -0.00009 -0.00026 1.92190 A41 2.10541 0.00092 -0.00071 0.00024 -0.00047 2.10494 A42 1.99689 0.00004 -0.00058 0.00024 -0.00031 1.99657 A43 2.18796 -0.00014 0.00091 -0.00055 0.00037 2.18833 A44 2.09832 0.00010 -0.00041 0.00032 -0.00006 2.09826 A45 2.04043 -0.00009 0.00060 -0.00010 0.00051 2.04093 A46 2.15585 0.00019 -0.00080 0.00046 -0.00034 2.15551 A47 2.08649 -0.00010 0.00025 -0.00036 -0.00010 2.08640 A48 1.99351 -0.00009 0.00166 0.00194 0.00502 1.99852 A49 2.08521 0.00009 0.00199 0.00372 0.00710 2.09231 A50 2.01071 0.00015 0.00106 0.00438 0.00717 2.01787 A51 1.98086 -0.00028 -0.00013 -0.00029 -0.00043 1.98043 A52 1.85299 -0.00073 0.00056 -0.00028 0.00026 1.85326 A53 2.21477 0.00091 -0.00170 0.00061 -0.00109 2.21368 A54 2.21495 -0.00018 0.00114 -0.00032 0.00083 2.21577 A55 1.87185 0.00045 0.00151 -0.00057 0.00097 1.87282 A56 1.77060 -0.00013 -0.00121 -0.00022 -0.00147 1.76913 A57 2.01319 -0.00011 -0.00274 0.00274 0.00004 2.01322 A58 1.87368 -0.00066 -0.00067 0.00161 0.00097 1.87465 A59 1.88718 0.00030 0.00023 -0.00169 -0.00139 1.88579 A60 2.03638 0.00012 0.00280 -0.00173 0.00105 2.03743 A61 1.72810 0.00122 0.00027 0.00174 0.00199 1.73009 A62 1.99552 0.00005 -0.00087 0.00008 -0.00082 1.99470 A63 1.91652 -0.00068 -0.00074 0.00127 0.00056 1.91709 A64 1.97817 -0.00105 0.00291 -0.00195 0.00098 1.97914 A65 1.93272 0.00032 -0.00025 -0.00015 -0.00038 1.93234 A66 1.90704 0.00019 -0.00124 -0.00073 -0.00198 1.90506 A67 1.99496 0.00685 0.00259 -0.00449 -0.00190 1.99306 A68 1.61919 0.00212 0.00055 -0.00076 -0.00022 1.61897 A69 1.51377 -0.00197 0.00075 -0.00060 0.00021 1.51398 A70 1.46151 -0.00131 0.00111 0.00054 0.00157 1.46308 A71 1.71179 0.00108 -0.00276 0.00034 -0.00233 1.70946 A72 2.09707 -0.00037 0.00159 -0.00357 -0.00196 2.09511 A73 1.91072 -0.00006 -0.00076 0.00306 0.00229 1.91301 A74 1.86294 -0.00041 0.00008 -0.00085 -0.00063 1.86231 A75 1.79620 0.00039 -0.00156 0.00135 -0.00033 1.79587 A76 1.91755 0.00023 0.00192 -0.00210 -0.00004 1.91751 A77 1.86822 0.00032 -0.00210 0.00305 0.00109 1.86930 A78 2.00995 -0.00008 0.00276 -0.00084 0.00195 2.01190 A79 1.82937 -0.00008 -0.00146 0.00005 -0.00144 1.82793 A80 1.95222 0.00016 -0.00233 0.00104 -0.00130 1.95092 A81 1.88347 0.00003 0.00058 0.00074 0.00134 1.88480 A82 1.88340 0.00002 0.00023 -0.00034 -0.00008 1.88333 A83 1.90168 -0.00006 0.00020 -0.00065 -0.00051 1.90117 A84 2.01944 0.00023 0.00281 0.00038 0.00317 2.02261 A85 1.73325 -0.00033 0.00405 -0.00273 0.00127 1.73452 A86 2.02484 -0.00011 -0.00470 0.00068 -0.00401 2.02083 A87 1.89783 -0.00009 0.00244 -0.00212 0.00019 1.89802 A88 1.87329 0.00005 -0.00026 0.00046 0.00022 1.87351 A89 1.90613 0.00024 -0.00396 0.00314 -0.00078 1.90536 A90 1.87268 0.00053 -0.00381 0.00499 0.00115 1.87383 A91 1.85622 0.00221 0.00212 -0.00152 0.00054 1.85676 A92 1.73579 0.00014 -0.00139 0.00016 -0.00126 1.73453 A93 2.16381 -0.00024 0.00372 -0.00198 0.00170 2.16552 A94 1.96473 -0.00054 0.00203 -0.00326 -0.00127 1.96345 A95 1.82144 -0.00184 -0.00341 0.00203 -0.00140 1.82004 A96 2.04836 0.00050 -0.00516 0.00241 -0.00275 2.04561 A97 1.93565 0.00009 -0.00297 0.00084 -0.00212 1.93353 A98 1.86849 -0.00012 0.00261 -0.00109 0.00153 1.87002 A99 1.93751 -0.00002 -0.00017 -0.00045 -0.00063 1.93689 A100 1.90456 -0.00006 0.00131 -0.00071 0.00061 1.90517 A101 1.90135 -0.00007 0.00240 -0.00120 0.00119 1.90255 A102 1.91589 0.00019 -0.00324 0.00266 -0.00058 1.91531 A103 2.04607 0.00044 -0.00237 0.00204 -0.00033 2.04573 A104 1.93362 -0.00005 0.00080 -0.00038 0.00042 1.93403 A105 1.87189 -0.00020 -0.00020 -0.00013 -0.00033 1.87156 A106 1.93480 0.00027 0.00015 0.00051 0.00065 1.93545 A107 1.91531 0.00016 -0.00030 0.00041 0.00011 1.91542 A108 1.90628 -0.00014 -0.00013 -0.00038 -0.00051 1.90577 A109 1.90146 -0.00004 -0.00034 -0.00000 -0.00035 1.90111 A110 3.22556 -0.00090 -0.00200 -0.00026 -0.00211 3.22344 A111 3.17330 -0.00023 -0.00164 0.00087 -0.00076 3.17254 A112 2.88271 0.00000 -0.00047 0.00180 0.00136 2.88407 A113 3.05603 0.00029 0.00102 0.00137 0.00237 3.05840 D1 0.11288 0.00012 -0.01469 0.00647 -0.00821 0.10467 D2 2.47988 0.00015 -0.01556 0.00726 -0.00830 2.47158 D3 -1.93636 -0.00014 -0.01453 0.00628 -0.00825 -1.94462 D4 -0.59153 -0.00015 0.00580 -0.00218 0.00361 -0.58791 D5 -2.98275 -0.00023 0.00513 0.00014 0.00527 -2.97747 D6 1.43312 0.00012 0.00456 -0.00155 0.00301 1.43612 D7 0.65163 0.00059 0.01437 0.00621 0.02058 0.67221 D8 -1.42377 -0.00004 0.01639 0.00542 0.02181 -1.40195 D9 2.80499 0.00022 0.01832 -0.00071 0.01760 2.82259 D10 3.05080 -0.00017 0.00343 -0.00720 -0.00378 3.04702 D11 -1.17745 -0.00038 0.00530 -0.00884 -0.00353 -1.18097 D12 0.86939 0.00015 0.00858 -0.00946 -0.00091 0.86848 D13 -1.08222 -0.00021 0.00579 -0.01103 -0.00523 -1.08745 D14 0.97272 -0.00042 0.00766 -0.01267 -0.00498 0.96774 D15 3.01955 0.00011 0.01094 -0.01329 -0.00236 3.01719 D16 0.96964 -0.00008 0.00273 -0.01106 -0.00833 0.96131 D17 3.02458 -0.00029 0.00460 -0.01270 -0.00808 3.01650 D18 -1.21177 0.00024 0.00788 -0.01332 -0.00545 -1.21723 D19 2.47324 -0.00126 -0.00704 0.00995 0.00290 2.47614 D20 -1.75738 -0.00078 -0.00667 0.00770 0.00100 -1.75639 D21 0.27991 -0.00103 -0.00677 0.00555 -0.00126 0.27865 D22 -0.82490 -0.00019 -0.00064 0.00240 0.00179 -0.82311 D23 -2.78716 0.00044 0.00008 0.00091 0.00100 -2.78615 D24 1.27825 0.00046 -0.00082 0.00158 0.00075 1.27900 D25 -2.97684 -0.00024 0.00481 -0.00107 0.00373 -2.97311 D26 1.34409 0.00039 0.00552 -0.00257 0.00294 1.34703 D27 -0.87368 0.00041 0.00462 -0.00189 0.00268 -0.87100 D28 1.30815 0.00027 0.00304 -0.00094 0.00212 1.31027 D29 -0.65410 0.00090 0.00376 -0.00243 0.00133 -0.65277 D30 -2.87188 0.00092 0.00286 -0.00176 0.00108 -2.87080 D31 2.44176 -0.00131 0.00518 -0.00697 -0.00180 2.43996 D32 -1.82226 -0.00233 0.00489 -0.00286 0.00204 -1.82022 D33 0.21688 0.00039 0.00725 -0.00625 0.00099 0.21787 D34 0.50160 -0.00288 -0.00081 -0.00579 -0.00660 0.49500 D35 -3.00975 -0.00190 -0.00719 -0.00179 -0.00901 -3.01876 D36 2.56739 -0.00247 -0.00153 -0.00425 -0.00574 2.56165 D37 -0.94395 -0.00150 -0.00790 -0.00025 -0.00815 -0.95211 D38 -1.51513 -0.00284 -0.00143 -0.00295 -0.00436 -1.51948 D39 1.25671 -0.00186 -0.00780 0.00106 -0.00677 1.24995 D40 -0.61396 -0.00025 -0.00503 0.00426 -0.00075 -0.61471 D41 -2.72226 0.00021 -0.00825 0.00546 -0.00278 -2.72504 D42 1.41041 0.00045 -0.00539 0.00537 -0.00002 1.41039 D43 -2.77187 -0.00059 -0.00302 0.00577 0.00277 -2.76910 D44 1.40301 -0.00013 -0.00624 0.00696 0.00074 1.40375 D45 -0.74750 0.00011 -0.00337 0.00688 0.00350 -0.74400 D46 1.42120 -0.00156 -0.00395 0.00288 -0.00106 1.42014 D47 -0.68710 -0.00109 -0.00717 0.00407 -0.00310 -0.69019 D48 -2.83761 -0.00085 -0.00430 0.00398 -0.00033 -2.83795 D49 -0.25837 0.00061 -0.00263 0.00013 -0.00226 -0.26064 D50 2.83579 0.00174 -0.00572 0.00200 -0.00354 2.83224 D51 -3.10170 -0.00057 0.00313 -0.00437 -0.00112 -3.10282 D52 -0.00754 0.00057 0.00004 -0.00250 -0.00240 -0.00994 D53 -2.82997 -0.00059 0.00556 -0.00122 0.00452 -2.82545 D54 0.34313 -0.00064 0.00571 -0.00124 0.00462 0.34775 D55 -0.01607 0.00011 0.00032 0.00147 0.00177 -0.01430 D56 -3.12616 0.00006 0.00046 0.00145 0.00187 -3.12429 D57 0.02798 -0.00100 -0.00038 0.00244 0.00198 0.02997 D58 -2.95058 -0.00101 0.00493 0.00203 0.00734 -2.94324 D59 3.12123 0.00017 -0.00350 0.00437 0.00081 3.12204 D60 0.14266 0.00016 0.00181 0.00396 0.00617 0.14883 D61 2.96293 0.00015 -0.00125 -0.00225 -0.00350 2.95942 D62 -0.03751 0.00103 0.00060 -0.00142 -0.00078 -0.03829 D63 -0.39474 0.00052 -0.00792 -0.00049 -0.00829 -0.40303 D64 2.88801 0.00139 -0.00607 0.00034 -0.00556 2.88244 D65 0.95947 -0.00124 0.00262 0.00078 0.00345 0.96292 D66 -2.27245 -0.00090 0.00400 0.00188 0.00592 -2.26653 D67 -1.95065 -0.00145 0.00977 -0.00083 0.00908 -1.94157 D68 1.10061 -0.00111 0.01116 0.00027 0.01155 1.11216 D69 -1.97541 0.00011 -0.00286 0.00526 0.00242 -1.97299 D70 -0.01882 -0.00008 0.00270 0.00178 0.00459 -0.01423 D71 1.97202 0.00023 -0.00047 0.00432 0.00389 1.97591 D72 1.35120 -0.00099 0.00525 0.00443 0.00951 1.36070 D73 -2.97540 -0.00118 0.01081 0.00095 0.01167 -2.96372 D74 -0.98456 -0.00086 0.00765 0.00349 0.01098 -0.97358 D75 -0.02914 0.00047 0.00233 -0.00105 0.00131 -0.02783 D76 -3.13307 0.00061 0.00188 -0.00130 0.00061 -3.13246 D77 2.95805 -0.00049 0.00036 -0.00203 -0.00169 2.95636 D78 -0.14588 -0.00036 -0.00009 -0.00227 -0.00239 -0.14827 D79 0.03326 -0.00070 -0.00059 -0.00007 -0.00067 0.03260 D80 -3.13984 -0.00062 -0.00081 -0.00003 -0.00081 -3.14065 D81 -2.98480 0.00028 0.00082 0.00071 0.00155 -2.98326 D82 0.12527 0.00036 0.00060 0.00076 0.00140 0.12668 D83 -3.04981 0.00003 0.00253 -0.00078 0.00175 -3.04806 D84 0.08500 0.00016 -0.00026 0.00238 0.00213 0.08713 D85 0.12570 0.00018 0.00207 -0.00099 0.00109 0.12679 D86 -3.02268 0.00032 -0.00071 0.00218 0.00147 -3.02121 D87 -3.08976 -0.00007 -0.00181 -0.00133 -0.00314 -3.09290 D88 0.02058 0.00003 0.00046 -0.00093 -0.00046 0.02011 D89 0.04468 0.00008 -0.00474 0.00200 -0.00273 0.04195 D90 -3.12817 0.00018 -0.00247 0.00241 -0.00006 -3.12823 D91 -2.97913 -0.00015 -0.00583 -0.00904 -0.01443 -2.99356 D92 -0.49652 0.00012 0.01073 0.00748 0.01777 -0.47875 D93 0.19242 -0.00025 -0.00798 -0.00945 -0.01699 0.17543 D94 2.67502 0.00002 0.00858 0.00707 0.01522 2.69024 D95 -0.06048 -0.00008 -0.00006 -0.00085 -0.00091 -0.06139 D96 3.04907 0.00002 0.00226 -0.00043 0.00184 3.05091 D97 3.09203 -0.00001 -0.00068 0.00097 0.00030 3.09233 D98 -0.01171 -0.00007 -0.00048 0.00094 0.00044 -0.01128 D99 0.76308 -0.00034 -0.00024 0.00006 -0.00018 0.76290 D100 2.88407 -0.00001 0.00017 0.00032 0.00050 2.88457 D101 -1.24881 -0.00029 0.00050 -0.00218 -0.00167 -1.25048 D102 -1.19779 -0.00056 -0.00118 0.00022 -0.00097 -1.19876 D103 0.92319 -0.00023 -0.00077 0.00048 -0.00029 0.92291 D104 3.07350 -0.00050 -0.00044 -0.00202 -0.00246 3.07104 D105 2.96564 -0.00051 -0.00292 0.00232 -0.00062 2.96502 D106 -1.19656 -0.00018 -0.00251 0.00258 0.00007 -1.19649 D107 0.95374 -0.00046 -0.00219 0.00008 -0.00210 0.95164 D108 -2.60541 -0.00278 -0.03469 -0.00285 -0.03756 -2.64296 D109 -0.51063 -0.00205 -0.03430 -0.00303 -0.03731 -0.54794 D110 1.60201 -0.00261 -0.03299 -0.00342 -0.03641 1.56560 D111 2.50176 0.00000 0.06132 0.00075 0.06205 2.56381 D112 0.15361 -0.00167 0.05791 0.00078 0.05867 0.21228 D113 -1.73333 -0.00035 0.06151 -0.00105 0.06049 -1.67284 D114 0.36898 -0.00033 0.00833 -0.00358 0.00478 0.37376 D115 2.43998 -0.00011 0.00648 -0.00169 0.00487 2.44485 D116 -1.82686 0.00003 0.00403 0.00297 0.00697 -1.81989 D117 -3.03742 -0.00023 0.00806 -0.00167 0.00645 -3.03098 D118 -0.96642 -0.00000 0.00621 0.00022 0.00654 -0.95988 D119 1.04993 0.00013 0.00376 0.00489 0.00863 1.05856 D120 -2.53273 -0.00032 0.00118 -0.01144 -0.01035 -2.54308 D121 -0.49299 -0.00028 0.00276 -0.01051 -0.00787 -0.50086 D122 1.56210 -0.00028 0.00107 -0.01130 -0.01030 1.55180 D123 -0.49751 0.00005 -0.00019 -0.00908 -0.00928 -0.50679 D124 1.54223 0.00010 0.00138 -0.00816 -0.00680 1.53542 D125 -2.68587 0.00010 -0.00031 -0.00895 -0.00923 -2.69510 D126 1.52919 0.00012 -0.00319 -0.00397 -0.00714 1.52205 D127 -2.71425 0.00017 -0.00161 -0.00304 -0.00466 -2.71892 D128 -0.65917 0.00017 -0.00330 -0.00383 -0.00709 -0.66626 D129 -2.95033 0.00002 -0.00681 -0.00702 -0.01378 -2.96410 D130 -0.88368 -0.00004 -0.00555 -0.00653 -0.01202 -0.89570 D131 1.17431 -0.00008 -0.00744 -0.00675 -0.01414 1.16017 D132 0.45015 0.00002 -0.00634 -0.00882 -0.01514 0.43502 D133 2.51680 -0.00004 -0.00508 -0.00834 -0.01338 2.50342 D134 -1.70840 -0.00008 -0.00697 -0.00855 -0.01550 -1.72389 D135 -3.04148 0.00071 -0.00621 0.00531 -0.00090 -3.04238 D136 -1.01490 0.00049 0.00012 0.00127 0.00145 -1.01345 D137 1.02386 0.00052 -0.00404 0.00360 -0.00040 1.02346 D138 0.18568 0.00041 -0.00724 0.00394 -0.00327 0.18240 D139 2.21226 0.00020 -0.00091 -0.00010 -0.00093 2.21133 D140 -2.03217 0.00023 -0.00506 0.00222 -0.00278 -2.03495 D141 -1.35053 0.00048 0.03784 -0.02714 0.01074 -1.33979 D142 0.62701 0.00097 0.03347 -0.02254 0.01093 0.63794 D143 3.01784 -0.00143 0.03711 -0.02612 0.01096 3.02879 D144 1.24873 -0.00003 0.01315 0.00418 0.01734 1.26607 D145 -2.95843 -0.00013 0.01468 0.00314 0.01781 -2.94062 D146 -0.86762 0.00001 0.01226 0.00544 0.01769 -0.84992 D147 0.81271 0.00003 0.00816 -0.00443 0.00373 0.81644 D148 2.90268 0.00008 0.00813 -0.00423 0.00390 2.90658 D149 -1.30665 0.00006 0.00767 -0.00402 0.00365 -1.30300 Item Value Threshold Converged? Maximum Force 0.006851 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.242680 0.001800 NO RMS Displacement 0.039906 0.001200 NO Predicted change in Energy=-1.446405D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:37:37 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.094922 14.182409 -1.548816 2 8 0 21.031456 13.920597 -2.673893 3 8 0 20.184406 13.529186 -0.176075 4 8 0 20.048970 15.829650 -1.214505 5 6 0 20.727942 16.790003 -2.028139 6 1 0 20.654347 16.517475 -3.085513 7 1 0 21.791002 16.814181 -1.758321 8 6 0 20.177207 18.190657 -1.793920 9 1 0 20.801552 18.888039 -2.369683 10 8 0 18.794421 18.315607 -2.285383 11 6 0 18.036047 19.115758 -1.412045 12 1 0 17.376787 19.773970 -1.981085 13 7 0 17.132008 18.209564 -0.596187 14 6 0 17.481742 16.927799 -0.318586 15 1 0 18.276826 16.405604 -0.835060 16 7 0 16.780901 16.424992 0.686562 17 6 0 15.895243 17.417153 1.067586 18 6 0 14.779252 17.377721 1.950564 19 8 0 14.312979 16.421839 2.578175 20 7 0 14.164709 18.651993 2.016082 21 1 0 13.412592 18.720103 2.693359 22 6 0 14.517378 19.749516 1.256612 23 7 0 13.845998 20.913665 1.502262 24 1 0 14.034833 21.654683 0.840110 25 1 0 12.904520 20.884275 1.868304 26 7 0 15.470812 19.729564 0.351199 27 6 0 16.126467 18.549705 0.285941 28 6 0 20.054114 18.655321 -0.338977 29 1 0 19.579351 17.850843 0.218578 30 6 0 19.027770 19.792234 -0.469902 31 1 0 18.599926 20.101994 0.485201 32 1 0 19.474793 20.663324 -0.963190 33 8 0 21.258167 18.966593 0.292347 34 78 0 17.444069 14.630350 1.454198 35 7 0 19.345876 15.371775 1.812566 36 7 0 15.451200 13.945716 1.252456 37 7 0 18.360774 12.773561 1.729600 38 1 0 17.775283 11.957585 1.553650 39 1 0 19.099255 12.831877 0.973406 40 1 0 18.816117 12.632510 2.632856 41 1 0 15.252050 13.049120 1.695102 42 1 0 14.876790 14.667128 1.719787 43 1 0 15.169967 13.881622 0.273030 44 1 0 19.500126 16.415490 1.899433 45 1 0 19.690340 15.015037 2.706585 46 1 0 19.960201 14.985481 1.073350 47 15 0 21.242783 18.731622 1.983053 48 8 0 22.609522 18.304884 2.384190 49 8 0 19.977362 17.944999 2.295817 50 8 0 20.896105 20.265433 2.463672 51 6 0 21.958014 21.217192 2.423567 52 1 0 22.195281 21.492731 1.387630 53 1 0 21.614977 22.106302 2.962223 54 1 0 22.858546 20.819783 2.901879 55 8 0 18.514848 13.951226 -1.996443 56 6 0 18.162429 14.277109 -3.343457 57 1 0 18.889643 13.861277 -4.046927 58 1 0 17.175091 13.845125 -3.533830 59 1 0 18.107807 15.365562 -3.481743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1010494 0.0943335 0.0686724 Leave Link 202 at Mon Dec 8 20:37:37 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4928.4298397518 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:37:37 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54229. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.70D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 569 569 570 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:37:37 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:37:37 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.023452 0.027045 -0.077303 Rot= 1.000000 -0.000622 0.000553 0.000419 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30922146546 Leave Link 401 at Mon Dec 8 20:37:39 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51558795414 DIIS: error= 1.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51558795414 IErMin= 1 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.275 Goal= None Shift= 0.000 GapD= 1.275 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.61D-04 MaxDP=1.01D-02 OVMax= 1.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 E= -2465.52001032851 Delta-E= -0.004422374369 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52001032851 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.616D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.615D-01 0.106D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=1.40D-03 DE=-4.42D-03 OVMax= 1.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 1.08D+00 E= -2465.52002511290 Delta-E= -0.000014784385 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52002511290 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: -0.431D-01 0.621D+00 0.422D+00 Coeff-En: 0.000D+00 0.355D+00 0.645D+00 Coeff: -0.171D-01 0.461D+00 0.557D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.39D-03 DE=-1.48D-05 OVMax= 1.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.30D-06 CP: 1.00D+00 1.08D+00 2.97D-01 E= -2465.52004924963 Delta-E= -0.000024136734 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52004924963 IErMin= 4 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.105D-01 0.131D+00 0.372D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.301D+00 0.699D+00 Coeff: -0.105D-01 0.131D+00 0.372D+00 0.508D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=5.24D-04 DE=-2.41D-05 OVMax= 6.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.09D+00 5.60D-01 6.24D-01 E= -2465.52006244509 Delta-E= -0.000013195458 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52006244509 IErMin= 5 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.303D-01 0.181D+00 0.286D+00 0.506D+00 Coeff: -0.294D-02 0.303D-01 0.181D+00 0.286D+00 0.506D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.32D-05 DE=-1.32D-05 OVMax= 1.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 1.00D+00 1.09D+00 5.62D-01 6.62D-01 6.67D-01 E= -2465.52006267040 Delta-E= -0.000000225312 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52006267040 IErMin= 6 ErrMin= 5.23D-06 ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.740D-02 0.349D-01 0.700D-01 0.287D+00 0.615D+00 Coeff: 0.197D-03-0.740D-02 0.349D-01 0.700D-01 0.287D+00 0.615D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=4.12D-05 DE=-2.25D-07 OVMax= 5.99D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.09D+00 5.66D-01 6.75D-01 7.63D-01 CP: 6.86D-01 E= -2465.52006269938 Delta-E= -0.000000028978 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52006269938 IErMin= 7 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.714D-02 0.919D-02 0.241D-01 0.149D+00 0.399D+00 Coeff-Com: 0.425D+00 Coeff: 0.336D-03-0.714D-02 0.919D-02 0.241D-01 0.149D+00 0.399D+00 Coeff: 0.425D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.52D-05 DE=-2.90D-08 OVMax= 3.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 5.67D-01 6.77D-01 7.65D-01 CP: 7.85D-01 6.93D-01 E= -2465.52006270598 Delta-E= -0.000000006597 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52006270598 IErMin= 8 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 7.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.230D-02-0.213D-02-0.135D-02 0.208D-01 0.834D-01 Coeff-Com: 0.217D+00 0.684D+00 Coeff: 0.137D-03-0.230D-02-0.213D-02-0.135D-02 0.208D-01 0.834D-01 Coeff: 0.217D+00 0.684D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.27D-05 DE=-6.60D-09 OVMax= 1.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 1.00D+00 1.09D+00 5.67D-01 6.79D-01 7.78D-01 CP: 8.10D-01 8.20D-01 9.26D-01 E= -2465.52006270632 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.52006270632 IErMin= 9 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 4.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.119D-03-0.282D-02-0.492D-02-0.129D-01-0.181D-01 Coeff-Com: 0.598D-01 0.410D+00 0.569D+00 Coeff: 0.243D-04-0.119D-03-0.282D-02-0.492D-02-0.129D-01-0.181D-01 Coeff: 0.598D-01 0.410D+00 0.569D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=5.84D-06 DE=-3.47D-10 OVMax= 6.07D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.09D+00 5.67D-01 6.80D-01 7.81D-01 CP: 8.22D-01 8.53D-01 1.06D+00 7.48D-01 E= -2465.52006270652 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.52006270652 IErMin=10 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.472D-03-0.128D-02-0.279D-02-0.129D-01-0.304D-01 Coeff-Com: -0.109D-01 0.103D+00 0.360D+00 0.595D+00 Coeff: -0.159D-04 0.472D-03-0.128D-02-0.279D-02-0.129D-01-0.304D-01 Coeff: -0.109D-01 0.103D+00 0.360D+00 0.595D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.57D-06 DE=-1.96D-10 OVMax= 2.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.31D-09 CP: 1.00D+00 1.09D+00 5.68D-01 6.80D-01 7.83D-01 CP: 8.25D-01 8.76D-01 1.09D+00 8.60D-01 7.23D-01 E= -2465.52006270659 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.52006270659 IErMin=11 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.273D-03-0.461D-03-0.110D-02-0.596D-02-0.150D-01 Coeff-Com: -0.108D-01 0.206D-01 0.147D+00 0.322D+00 0.544D+00 Coeff: -0.110D-04 0.273D-03-0.461D-03-0.110D-02-0.596D-02-0.150D-01 Coeff: -0.108D-01 0.206D-01 0.147D+00 0.322D+00 0.544D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=4.70D-07 DE=-7.09D-11 OVMax= 5.42D-07 SCF Done: E(RB3LYP) = -2465.52006271 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0386 KE= 2.373862912505D+03 PE=-1.562652951694D+04 EE= 5.858716701978D+03 Leave Link 502 at Mon Dec 8 20:38:14 2025, MaxMem= 4026531840 cpu: 833.5 elap: 34.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:38:14 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= 19306 NPrTT= 120500 LenC2= 16219 LenP2D= 54229. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:38:14 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:38:14 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:38:25 2025, MaxMem= 4026531840 cpu: 250.9 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.32716819D+00-1.57822886D-02 5.49040071D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000476264 -0.000302186 0.000738077 2 8 0.000044056 0.000036045 -0.000141796 3 8 -0.000686580 0.000536451 0.000403323 4 8 -0.000472681 -0.000044037 0.000349707 5 6 0.001432019 -0.000063542 -0.000166010 6 1 -0.000131428 0.000237211 -0.000051907 7 1 -0.000168440 -0.000015803 -0.000221542 8 6 0.000191514 0.000758809 0.000334449 9 1 -0.000129588 -0.000121375 -0.000129317 10 8 0.000216817 -0.000436563 0.000255426 11 6 -0.001346875 -0.000650763 -0.000032624 12 1 0.000058513 0.000004709 -0.000078305 13 7 0.000649815 0.000808192 0.000029308 14 6 -0.000188601 0.000366889 0.000001161 15 1 0.000048425 -0.000026761 -0.000064220 16 7 0.000723003 -0.000361698 0.000202524 17 6 -0.000487487 0.000313569 -0.000477079 18 6 0.000051369 -0.000082251 -0.000036885 19 8 0.000198732 -0.000966962 -0.000186587 20 7 0.000052004 0.000172130 0.000173623 21 1 -0.000031517 -0.000077450 -0.000072507 22 6 -0.000217803 0.000224453 0.000120476 23 7 -0.000049088 -0.000131001 -0.000117597 24 1 0.000039831 -0.000147510 0.000081075 25 1 0.000201681 -0.000033683 -0.000047534 26 7 0.000094087 0.000053698 -0.000017209 27 6 0.000017033 0.000032140 0.000217726 28 6 -0.001313211 -0.000108079 -0.001301509 29 1 0.000445344 0.000258035 -0.000302847 30 6 0.000010717 0.000126459 -0.000447013 31 1 0.000127499 -0.000162878 0.000053801 32 1 0.000014736 0.000028443 0.000086926 33 8 0.000323234 -0.001792140 0.001957826 34 78 -0.000133536 0.000208994 -0.000376397 35 7 0.000785222 -0.001909390 -0.000096385 36 7 -0.000287280 0.000963658 0.000179698 37 7 0.000686886 -0.000093245 0.000789095 38 1 0.000010171 0.000005569 -0.000226430 39 1 -0.000018993 0.000031459 -0.000631268 40 1 -0.000166964 -0.000156847 -0.000094131 41 1 0.000046880 -0.000101562 0.000042639 42 1 -0.000044203 0.000059019 0.000018669 43 1 -0.000098022 0.000070120 0.000037356 44 1 -0.000024810 0.000924285 -0.000817887 45 1 -0.000133829 -0.000304770 0.000005559 46 1 -0.000589612 0.000094297 0.000112848 47 15 0.001400285 0.001355033 -0.002489347 48 8 -0.000004069 -0.000080039 0.000232609 49 8 -0.000858741 0.000300941 0.001614640 50 8 -0.000062617 0.000349748 0.000829414 51 6 -0.000290411 0.000003476 0.000414769 52 1 0.000310114 0.000159374 -0.000096879 53 1 -0.000197793 -0.000047222 -0.000201661 54 1 0.000034963 -0.000022807 -0.000147249 55 8 -0.000390384 -0.000458407 -0.000331602 56 6 -0.000205363 -0.000110680 0.000027119 57 1 0.000027525 0.000106592 0.000118255 58 1 -0.000008946 0.000077513 0.000137450 59 1 0.000020134 0.000142340 -0.000163826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489347 RMS 0.000517521 Leave Link 716 at Mon Dec 8 20:38:25 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005521755 RMS 0.001021433 Search for a local minimum. Step number 122 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10214D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 119 120 121 122 DE= -1.44D-04 DEPred=-1.45D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.8177D+00 4.5673D-01 Trust test= 9.97D-01 RLast= 1.52D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 ITU= -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00136 0.00165 0.00238 0.00281 Eigenvalues --- 0.00342 0.00490 0.00576 0.00889 0.01091 Eigenvalues --- 0.01216 0.01336 0.01458 0.01535 0.01653 Eigenvalues --- 0.01736 0.01797 0.01922 0.02050 0.02117 Eigenvalues --- 0.02303 0.02379 0.02506 0.02713 0.02843 Eigenvalues --- 0.03073 0.03289 0.03387 0.03571 0.03633 Eigenvalues --- 0.03775 0.03907 0.04033 0.04361 0.04590 Eigenvalues --- 0.04942 0.05043 0.05238 0.05665 0.05923 Eigenvalues --- 0.06053 0.06245 0.06310 0.06645 0.07029 Eigenvalues --- 0.07056 0.07474 0.08039 0.08721 0.09229 Eigenvalues --- 0.09906 0.09933 0.10261 0.10440 0.11016 Eigenvalues --- 0.11574 0.11696 0.11985 0.12201 0.12403 Eigenvalues --- 0.12908 0.13242 0.14315 0.14402 0.14965 Eigenvalues --- 0.15174 0.15378 0.15648 0.15720 0.15760 Eigenvalues --- 0.15863 0.15915 0.15941 0.15988 0.16015 Eigenvalues --- 0.16084 0.16139 0.16236 0.16488 0.16522 Eigenvalues --- 0.16745 0.16904 0.17221 0.17391 0.17761 Eigenvalues --- 0.18255 0.19047 0.19628 0.20050 0.20767 Eigenvalues --- 0.21584 0.21908 0.22404 0.22939 0.23578 Eigenvalues --- 0.24139 0.24259 0.24781 0.24821 0.24958 Eigenvalues --- 0.25150 0.25855 0.26150 0.26491 0.27326 Eigenvalues --- 0.28247 0.28832 0.29579 0.30624 0.31363 Eigenvalues --- 0.31521 0.32751 0.33329 0.33398 0.33759 Eigenvalues --- 0.34166 0.34213 0.34311 0.34338 0.34373 Eigenvalues --- 0.34430 0.34462 0.34539 0.34600 0.34684 Eigenvalues --- 0.34806 0.35226 0.35611 0.35720 0.36261 Eigenvalues --- 0.36479 0.36939 0.37041 0.39660 0.41294 Eigenvalues --- 0.41858 0.42474 0.42806 0.43181 0.43327 Eigenvalues --- 0.43410 0.43534 0.43716 0.43784 0.43965 Eigenvalues --- 0.44193 0.44309 0.44531 0.45797 0.47232 Eigenvalues --- 0.48083 0.48628 0.49930 0.51305 0.52083 Eigenvalues --- 0.54620 0.56328 0.58153 0.60640 0.62912 Eigenvalues --- 0.65288 0.66800 0.66931 0.72464 0.78178 Eigenvalues --- 0.86450 0.97885 1.41142 2.02118 5.55385 Eigenvalues --- 17.35983 RFO step: Lambda=-2.48595393D-04 EMin= 1.05621749D-03 Quartic linear search produced a step of 0.69754. Iteration 1 RMS(Cart)= 0.07985088 RMS(Int)= 0.00159708 Iteration 2 RMS(Cart)= 0.00428616 RMS(Int)= 0.00001837 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00001758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001758 ITry= 1 IFail=0 DXMaxC= 5.48D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81019 0.00013 0.00009 -0.00011 -0.00001 2.81018 R2 2.87780 0.00009 0.00007 0.00085 0.00092 2.87872 R3 3.17748 -0.00020 -0.00168 -0.00074 -0.00242 3.17506 R4 3.13401 0.00062 0.00054 -0.00070 -0.00016 3.13385 R5 2.70256 0.00122 -0.00099 0.00024 -0.00076 2.70180 R6 2.06813 0.00000 0.00038 0.00005 0.00043 2.06856 R7 2.07309 -0.00022 0.00001 -0.00053 -0.00052 2.07257 R8 2.87835 -0.00026 0.00012 0.00060 0.00072 2.87907 R9 2.07668 -0.00008 0.00031 -0.00024 0.00007 2.07675 R10 2.78326 0.00099 -0.00143 0.00031 -0.00113 2.78213 R11 2.89562 -0.00048 0.00105 -0.00094 0.00010 2.89572 R12 2.65780 0.00030 0.00207 -0.00051 0.00155 2.65935 R13 2.06290 0.00001 -0.00015 0.00003 -0.00012 2.06278 R14 2.86846 -0.00131 -0.00260 0.00083 -0.00177 2.86669 R15 2.88378 0.00032 -0.00003 -0.00035 -0.00037 2.88341 R16 2.56495 -0.00036 0.00070 0.00017 0.00088 2.56582 R17 2.60821 0.00031 0.00064 0.00015 0.00079 2.60900 R18 2.04544 0.00008 -0.00056 0.00040 -0.00016 2.04528 R19 2.50295 -0.00180 -0.00125 0.00057 -0.00068 2.50227 R20 2.61436 -0.00000 0.00015 -0.00039 -0.00025 2.61411 R21 3.89568 -0.00019 0.00016 -0.00085 -0.00068 3.89499 R22 2.69022 -0.00070 -0.00010 -0.00015 -0.00025 2.68997 R23 2.63690 0.00063 0.00030 -0.00043 -0.00014 2.63677 R24 2.33365 0.00058 -0.00006 0.00006 0.00000 2.33366 R25 2.67630 0.00016 0.00027 -0.00013 0.00014 2.67644 R26 1.91695 -0.00003 -0.00004 -0.00002 -0.00006 1.91689 R27 2.60873 0.00046 0.00008 0.00020 0.00029 2.60902 R28 2.58163 -0.00038 -0.00225 -0.00005 -0.00230 2.57933 R29 2.48498 0.00049 0.00052 0.00014 0.00066 2.48564 R30 1.91153 -0.00015 -0.00058 -0.00004 -0.00062 1.91091 R31 1.90968 -0.00020 -0.00073 -0.00007 -0.00081 1.90887 R32 2.55372 -0.00013 -0.00041 0.00008 -0.00033 2.55340 R33 2.05577 -0.00054 -0.00007 -0.00026 -0.00032 2.05545 R34 2.90495 -0.00170 0.00014 0.00060 0.00075 2.90570 R35 2.63561 0.00157 0.00016 0.00078 0.00094 2.63655 R36 2.06251 -0.00005 0.00021 -0.00038 -0.00018 2.06233 R37 2.07178 -0.00001 -0.00000 -0.00012 -0.00013 2.07166 R38 3.22581 -0.00013 -0.00188 -0.00146 -0.00334 3.22247 R39 3.91634 -0.00053 0.00145 -0.00033 0.00112 3.91746 R40 4.00022 0.00002 -0.00051 -0.00001 -0.00052 3.99970 R41 3.94761 0.00038 -0.00176 0.00161 -0.00014 3.94747 R42 2.00051 0.00084 -0.00073 -0.00039 -0.00111 1.99939 R43 1.93195 0.00007 0.00001 0.00018 0.00019 1.93214 R44 1.95754 -0.00046 -0.00028 -0.00089 -0.00117 1.95637 R45 1.92667 0.00010 -0.00009 0.00004 -0.00005 1.92661 R46 1.95363 0.00007 -0.00023 -0.00008 -0.00031 1.95333 R47 1.92944 -0.00001 -0.00001 -0.00007 -0.00007 1.92937 R48 1.92676 0.00003 0.00001 0.00001 0.00001 1.92677 R49 2.00042 0.00044 0.00021 0.00017 0.00037 2.00079 R50 1.93002 -0.00014 0.00020 0.00003 0.00023 1.93025 R51 2.80991 0.00008 -0.00057 -0.00130 -0.00186 2.80805 R52 2.87703 0.00089 -0.00032 -0.00041 -0.00073 2.87631 R53 3.10730 0.00069 0.00310 0.00352 0.00662 3.11391 R54 2.69583 -0.00004 0.00035 -0.00011 0.00024 2.69607 R55 2.07473 0.00020 -0.00016 0.00021 0.00005 2.07478 R56 2.06866 -0.00008 0.00015 0.00010 0.00025 2.06891 R57 2.06808 -0.00003 -0.00008 -0.00016 -0.00024 2.06784 R58 2.70227 -0.00002 -0.00009 0.00005 -0.00004 2.70223 R59 2.06718 -0.00010 -0.00002 -0.00006 -0.00008 2.06710 R60 2.06810 -0.00005 0.00002 -0.00019 -0.00017 2.06792 R61 2.07598 0.00016 -0.00003 0.00007 0.00004 2.07602 A1 2.17664 0.00073 -0.00067 -0.00082 -0.00149 2.17515 A2 1.91783 0.00023 -0.00050 0.00001 -0.00050 1.91733 A3 1.95117 0.00001 0.00010 0.00159 0.00168 1.95285 A4 1.81584 -0.00093 0.00152 0.00034 0.00186 1.81769 A5 1.81264 -0.00044 -0.00039 -0.00082 -0.00121 1.81142 A6 1.73573 0.00027 0.00022 -0.00027 -0.00005 1.73568 A7 2.13148 0.00461 0.00137 0.00046 0.00183 2.13330 A8 1.92893 0.00196 -0.00025 0.00008 -0.00018 1.92875 A9 1.91233 0.00154 0.00157 0.00229 0.00385 1.91618 A10 1.93731 -0.00534 0.00112 -0.00373 -0.00262 1.93469 A11 1.88418 -0.00046 -0.00137 0.00081 -0.00056 1.88362 A12 1.93183 0.00130 -0.00210 -0.00099 -0.00309 1.92874 A13 1.86742 0.00111 0.00105 0.00176 0.00281 1.87023 A14 1.87294 0.00161 -0.00109 0.00107 -0.00002 1.87293 A15 1.94569 0.00039 -0.00154 -0.00107 -0.00262 1.94307 A16 2.04195 -0.00247 0.00265 -0.00131 0.00134 2.04329 A17 1.88046 -0.00063 0.00141 0.00062 0.00202 1.88248 A18 1.92909 0.00029 -0.00227 0.00141 -0.00086 1.92823 A19 1.78820 0.00082 0.00087 -0.00064 0.00023 1.78842 A20 1.92549 -0.00126 0.00048 -0.00038 0.00011 1.92560 A21 1.92302 0.00166 -0.00080 -0.00001 -0.00081 1.92221 A22 1.89152 -0.00421 0.00058 -0.00023 0.00035 1.89187 A23 1.85995 0.00049 -0.00149 0.00040 -0.00110 1.85885 A24 1.85507 0.00072 0.00233 -0.00084 0.00149 1.85656 A25 2.03421 -0.00201 -0.00031 -0.00030 -0.00061 2.03360 A26 1.89638 0.00306 -0.00021 0.00099 0.00078 1.89716 A27 2.11792 -0.00335 -0.00223 0.00093 -0.00133 2.11659 A28 2.25273 0.00352 0.00205 -0.00380 -0.00178 2.25095 A29 1.86474 0.00005 -0.00023 -0.00047 -0.00071 1.86403 A30 2.14990 -0.00054 0.00149 -0.00011 0.00138 2.15127 A31 1.95774 0.00107 -0.00030 0.00049 0.00020 1.95794 A32 2.17443 -0.00049 -0.00123 -0.00050 -0.00174 2.17270 A33 1.84991 -0.00071 0.00107 -0.00078 0.00028 1.85019 A34 2.02956 -0.00089 0.00350 -0.00047 0.00300 2.03256 A35 2.38577 0.00165 -0.00523 0.00036 -0.00487 2.38090 A36 2.28208 -0.00156 0.00086 -0.00131 -0.00046 2.28162 A37 1.89834 0.00082 -0.00074 0.00070 -0.00004 1.89830 A38 2.09419 0.00065 -0.00034 0.00072 0.00038 2.09456 A39 2.25577 -0.00077 0.00052 -0.00062 -0.00010 2.25566 A40 1.92190 -0.00030 -0.00018 -0.00025 -0.00043 1.92147 A41 2.10494 0.00106 -0.00033 0.00089 0.00057 2.10551 A42 1.99657 -0.00000 -0.00022 0.00028 0.00006 1.99663 A43 2.18833 -0.00010 0.00026 -0.00027 -0.00001 2.18832 A44 2.09826 0.00010 -0.00004 -0.00001 -0.00005 2.09821 A45 2.04093 -0.00009 0.00035 -0.00014 0.00022 2.04115 A46 2.15551 0.00029 -0.00024 0.00020 -0.00004 2.15546 A47 2.08640 -0.00020 -0.00007 -0.00005 -0.00012 2.08628 A48 1.99852 -0.00008 0.00350 -0.00146 0.00189 2.00041 A49 2.09231 -0.00001 0.00495 -0.00130 0.00350 2.09581 A50 2.01787 0.00008 0.00500 -0.00102 0.00380 2.02167 A51 1.98043 -0.00036 -0.00030 0.00000 -0.00030 1.98013 A52 1.85326 -0.00120 0.00018 -0.00002 0.00017 1.85342 A53 2.21368 0.00143 -0.00076 0.00050 -0.00027 2.21341 A54 2.21577 -0.00022 0.00058 -0.00054 0.00004 2.21581 A55 1.87282 -0.00002 0.00068 -0.00029 0.00038 1.87321 A56 1.76913 0.00034 -0.00102 -0.00027 -0.00129 1.76784 A57 2.01322 -0.00002 0.00003 -0.00173 -0.00170 2.01152 A58 1.87465 -0.00083 0.00067 0.00168 0.00236 1.87700 A59 1.88579 0.00034 -0.00097 -0.00118 -0.00216 1.88362 A60 2.03743 0.00010 0.00073 0.00194 0.00268 2.04011 A61 1.73009 0.00032 0.00139 -0.00107 0.00032 1.73041 A62 1.99470 0.00057 -0.00057 0.00188 0.00131 1.99601 A63 1.91709 -0.00063 0.00039 0.00010 0.00049 1.91757 A64 1.97914 -0.00131 0.00068 0.00015 0.00083 1.97997 A65 1.93234 0.00103 -0.00026 -0.00127 -0.00153 1.93081 A66 1.90506 0.00007 -0.00138 0.00007 -0.00131 1.90375 A67 1.99306 0.00552 -0.00133 0.00083 -0.00049 1.99257 A68 1.61897 0.00186 -0.00015 0.00069 0.00053 1.61950 A69 1.51398 -0.00191 0.00015 -0.00086 -0.00071 1.51327 A70 1.46308 -0.00161 0.00110 -0.00054 0.00054 1.46363 A71 1.70946 0.00161 -0.00162 0.00168 0.00007 1.70953 A72 2.09511 -0.00021 -0.00136 0.00137 0.00001 2.09511 A73 1.91301 -0.00015 0.00160 -0.00305 -0.00146 1.91155 A74 1.86231 -0.00045 -0.00044 -0.00188 -0.00232 1.86000 A75 1.79587 0.00039 -0.00023 -0.00079 -0.00102 1.79485 A76 1.91751 0.00024 -0.00003 0.00403 0.00399 1.92150 A77 1.86930 0.00026 0.00076 0.00025 0.00101 1.87031 A78 2.01190 -0.00010 0.00136 -0.00036 0.00100 2.01290 A79 1.82793 -0.00002 -0.00100 -0.00127 -0.00228 1.82566 A80 1.95092 0.00013 -0.00091 0.00189 0.00099 1.95191 A81 1.88480 0.00001 0.00093 -0.00005 0.00088 1.88569 A82 1.88333 0.00002 -0.00006 0.00019 0.00013 1.88346 A83 1.90117 -0.00006 -0.00036 -0.00053 -0.00089 1.90028 A84 2.02261 -0.00001 0.00221 -0.00114 0.00108 2.02368 A85 1.73452 -0.00033 0.00089 0.00145 0.00234 1.73686 A86 2.02083 0.00019 -0.00280 0.00073 -0.00207 2.01876 A87 1.89802 -0.00002 0.00013 -0.00040 -0.00028 1.89774 A88 1.87351 -0.00005 0.00015 -0.00005 0.00010 1.87361 A89 1.90536 0.00023 -0.00054 -0.00059 -0.00113 1.90423 A90 1.87383 -0.00014 0.00080 -0.00430 -0.00350 1.87033 A91 1.85676 0.00202 0.00037 0.00240 0.00277 1.85953 A92 1.73453 0.00066 -0.00088 0.00315 0.00227 1.73680 A93 2.16552 -0.00015 0.00119 0.00479 0.00597 2.17149 A94 1.96345 -0.00030 -0.00089 -0.00123 -0.00212 1.96133 A95 1.82004 -0.00174 -0.00098 -0.00470 -0.00568 1.81436 A96 2.04561 0.00080 -0.00192 -0.00031 -0.00223 2.04338 A97 1.93353 0.00041 -0.00148 0.00130 -0.00018 1.93335 A98 1.87002 -0.00028 0.00106 0.00017 0.00123 1.87125 A99 1.93689 0.00002 -0.00044 -0.00010 -0.00054 1.93635 A100 1.90517 -0.00012 0.00043 -0.00036 0.00007 1.90524 A101 1.90255 -0.00024 0.00083 -0.00127 -0.00044 1.90211 A102 1.91531 0.00021 -0.00040 0.00029 -0.00011 1.91520 A103 2.04573 0.00043 -0.00023 -0.00047 -0.00070 2.04504 A104 1.93403 -0.00010 0.00029 0.00011 0.00041 1.93444 A105 1.87156 -0.00014 -0.00023 -0.00046 -0.00069 1.87087 A106 1.93545 0.00021 0.00046 0.00061 0.00106 1.93651 A107 1.91542 0.00017 0.00008 0.00054 0.00061 1.91604 A108 1.90577 -0.00010 -0.00036 -0.00060 -0.00095 1.90481 A109 1.90111 -0.00003 -0.00024 -0.00019 -0.00043 1.90068 A110 3.22344 -0.00030 -0.00148 0.00082 -0.00064 3.22281 A111 3.17254 -0.00001 -0.00053 0.00114 0.00062 3.17316 A112 2.88407 -0.00026 0.00095 -0.00086 0.00009 2.88415 A113 3.05840 0.00028 0.00166 -0.00330 -0.00164 3.05676 D1 0.10467 0.00038 -0.00573 -0.02028 -0.02601 0.07865 D2 2.47158 0.00077 -0.00579 -0.02107 -0.02686 2.44472 D3 -1.94462 0.00015 -0.00576 -0.02194 -0.02770 -1.97231 D4 -0.58791 -0.00004 0.00252 -0.00410 -0.00157 -0.58949 D5 -2.97747 -0.00065 0.00368 -0.00356 0.00012 -2.97736 D6 1.43612 0.00036 0.00210 -0.00363 -0.00153 1.43459 D7 0.67221 0.00112 0.01436 0.02914 0.04350 0.71571 D8 -1.40195 -0.00048 0.01522 0.02667 0.04189 -1.36006 D9 2.82259 0.00042 0.01228 0.02534 0.03761 2.86021 D10 3.04702 -0.00029 -0.00264 0.00692 0.00428 3.05130 D11 -1.18097 0.00014 -0.00246 0.00771 0.00525 -1.17572 D12 0.86848 -0.00022 -0.00063 0.00510 0.00446 0.87295 D13 -1.08745 -0.00061 -0.00365 0.00371 0.00006 -1.08739 D14 0.96774 -0.00018 -0.00347 0.00451 0.00104 0.96878 D15 3.01719 -0.00054 -0.00165 0.00189 0.00025 3.01744 D16 0.96131 0.00019 -0.00581 0.00518 -0.00063 0.96068 D17 3.01650 0.00062 -0.00563 0.00597 0.00034 3.01684 D18 -1.21723 0.00026 -0.00380 0.00336 -0.00045 -1.21768 D19 2.47614 -0.00328 0.00203 -0.00028 0.00175 2.47789 D20 -1.75639 -0.00149 0.00069 0.00079 0.00148 -1.75491 D21 0.27865 -0.00103 -0.00088 0.00233 0.00144 0.28009 D22 -0.82311 0.00034 0.00125 0.00160 0.00285 -0.82026 D23 -2.78615 0.00112 0.00070 -0.00004 0.00066 -2.78549 D24 1.27900 0.00075 0.00052 -0.00124 -0.00072 1.27828 D25 -2.97311 -0.00019 0.00260 -0.00003 0.00256 -2.97055 D26 1.34703 0.00059 0.00205 -0.00167 0.00038 1.34740 D27 -0.87100 0.00022 0.00187 -0.00287 -0.00100 -0.87201 D28 1.31027 -0.00001 0.00148 -0.00099 0.00049 1.31076 D29 -0.65277 0.00077 0.00093 -0.00263 -0.00170 -0.65447 D30 -2.87080 0.00040 0.00075 -0.00383 -0.00308 -2.87388 D31 2.43996 -0.00063 -0.00126 -0.00105 -0.00230 2.43765 D32 -1.82022 -0.00126 0.00142 -0.00219 -0.00076 -1.82098 D33 0.21787 0.00045 0.00069 -0.00094 -0.00025 0.21761 D34 0.49500 -0.00269 -0.00461 -0.00144 -0.00605 0.48895 D35 -3.01876 -0.00197 -0.00629 -0.01403 -0.02032 -3.03907 D36 2.56165 -0.00251 -0.00400 -0.00202 -0.00602 2.55563 D37 -0.95211 -0.00180 -0.00569 -0.01460 -0.02029 -0.97240 D38 -1.51948 -0.00264 -0.00304 -0.00231 -0.00535 -1.52483 D39 1.24995 -0.00193 -0.00472 -0.01490 -0.01962 1.23033 D40 -0.61471 -0.00003 -0.00053 -0.00048 -0.00100 -0.61571 D41 -2.72504 0.00107 -0.00194 -0.00085 -0.00279 -2.72783 D42 1.41039 0.00105 -0.00002 -0.00238 -0.00240 1.40799 D43 -2.76910 -0.00123 0.00193 -0.00058 0.00135 -2.76775 D44 1.40375 -0.00013 0.00052 -0.00095 -0.00043 1.40332 D45 -0.74400 -0.00014 0.00244 -0.00248 -0.00004 -0.74404 D46 1.42014 -0.00316 -0.00074 -0.00004 -0.00078 1.41936 D47 -0.69019 -0.00206 -0.00216 -0.00041 -0.00257 -0.69276 D48 -2.83795 -0.00208 -0.00023 -0.00194 -0.00218 -2.84012 D49 -0.26064 0.00077 -0.00158 -0.00630 -0.00786 -0.26850 D50 2.83224 0.00175 -0.00247 -0.00877 -0.01123 2.82101 D51 -3.10282 -0.00067 -0.00078 0.00456 0.00380 -3.09901 D52 -0.00994 0.00031 -0.00167 0.00210 0.00043 -0.00950 D53 -2.82545 0.00029 0.00316 0.00788 0.01104 -2.81441 D54 0.34775 0.00006 0.00322 0.00981 0.01304 0.36079 D55 -0.01430 0.00022 0.00124 -0.00294 -0.00171 -0.01601 D56 -3.12429 -0.00002 0.00130 -0.00101 0.00029 -3.12399 D57 0.02997 -0.00070 0.00138 -0.00033 0.00104 0.03101 D58 -2.94324 -0.00114 0.00512 0.00372 0.00889 -2.93436 D59 3.12204 0.00029 0.00057 -0.00282 -0.00227 3.11977 D60 0.14883 -0.00015 0.00430 0.00122 0.00557 0.15440 D61 2.95942 0.00017 -0.00244 -0.00061 -0.00305 2.95637 D62 -0.03829 0.00081 -0.00054 -0.00158 -0.00211 -0.04040 D63 -0.40303 0.00026 -0.00578 -0.00609 -0.01186 -0.41489 D64 2.88244 0.00090 -0.00388 -0.00706 -0.01092 2.87152 D65 0.96292 -0.00126 0.00241 0.00504 0.00746 0.97038 D66 -2.26653 -0.00099 0.00413 0.00158 0.00572 -2.26081 D67 -1.94157 -0.00142 0.00633 0.01094 0.01729 -1.92428 D68 1.11216 -0.00114 0.00806 0.00748 0.01555 1.12771 D69 -1.97299 -0.00001 0.00169 0.01146 0.01315 -1.95984 D70 -0.01423 -0.00027 0.00320 0.01122 0.01443 0.00020 D71 1.97591 -0.00006 0.00271 0.01201 0.01472 1.99063 D72 1.36070 -0.00073 0.00663 0.01906 0.02567 1.38638 D73 -2.96372 -0.00099 0.00814 0.01883 0.02696 -2.93677 D74 -0.97358 -0.00078 0.00766 0.01961 0.02725 -0.94634 D75 -0.02783 0.00029 0.00091 -0.00132 -0.00040 -0.02823 D76 -3.13246 0.00040 0.00043 -0.00192 -0.00149 -3.13395 D77 2.95636 -0.00042 -0.00118 -0.00028 -0.00146 2.95490 D78 -0.14827 -0.00032 -0.00167 -0.00088 -0.00255 -0.15082 D79 0.03260 -0.00064 -0.00047 0.00284 0.00237 0.03497 D80 -3.14065 -0.00036 -0.00056 0.00093 0.00036 -3.14029 D81 -2.98326 0.00014 0.00108 0.00219 0.00327 -2.97999 D82 0.12668 0.00041 0.00098 0.00027 0.00126 0.12794 D83 -3.04806 -0.00001 0.00122 0.00156 0.00277 -3.04529 D84 0.08713 0.00008 0.00149 0.00035 0.00184 0.08897 D85 0.12679 0.00013 0.00076 0.00105 0.00181 0.12859 D86 -3.02121 0.00022 0.00103 -0.00016 0.00087 -3.02034 D87 -3.09290 0.00000 -0.00219 0.00037 -0.00182 -3.09472 D88 0.02011 0.00006 -0.00032 0.00079 0.00047 0.02058 D89 0.04195 0.00010 -0.00191 -0.00090 -0.00281 0.03914 D90 -3.12823 0.00016 -0.00004 -0.00048 -0.00051 -3.12874 D91 -2.99356 0.00003 -0.01007 0.00062 -0.00949 -3.00305 D92 -0.47875 0.00004 0.01240 -0.00575 0.00669 -0.47206 D93 0.17543 -0.00004 -0.01185 0.00021 -0.01169 0.16375 D94 2.69024 -0.00003 0.01061 -0.00616 0.00450 2.69474 D95 -0.06139 -0.00001 -0.00063 -0.00136 -0.00200 -0.06339 D96 3.05091 0.00006 0.00128 -0.00093 0.00035 3.05126 D97 3.09233 0.00009 0.00021 -0.00141 -0.00120 3.09113 D98 -0.01128 -0.00019 0.00030 0.00090 0.00120 -0.01007 D99 0.76290 -0.00073 -0.00013 0.00191 0.00179 0.76469 D100 2.88457 -0.00045 0.00035 0.00355 0.00390 2.88847 D101 -1.25048 -0.00054 -0.00116 0.00279 0.00162 -1.24886 D102 -1.19876 -0.00056 -0.00068 0.00177 0.00109 -1.19767 D103 0.92291 -0.00028 -0.00020 0.00341 0.00321 0.92612 D104 3.07104 -0.00037 -0.00171 0.00264 0.00093 3.07197 D105 2.96502 -0.00043 -0.00043 0.00069 0.00026 2.96528 D106 -1.19649 -0.00015 0.00005 0.00233 0.00238 -1.19412 D107 0.95164 -0.00024 -0.00147 0.00156 0.00010 0.95174 D108 -2.64296 -0.00188 -0.02620 -0.05486 -0.08106 -2.72402 D109 -0.54794 -0.00167 -0.02602 -0.05723 -0.08325 -0.63119 D110 1.56560 -0.00241 -0.02540 -0.05463 -0.08003 1.48558 D111 2.56381 -0.00009 0.04328 0.09057 0.13386 2.69767 D112 0.21228 -0.00127 0.04092 0.08583 0.12675 0.33903 D113 -1.67284 -0.00018 0.04220 0.08910 0.13129 -1.54155 D114 0.37376 -0.00019 0.00333 -0.00862 -0.00529 0.36847 D115 2.44485 0.00007 0.00340 -0.01131 -0.00792 2.43693 D116 -1.81989 0.00006 0.00486 -0.01358 -0.00872 -1.82861 D117 -3.03098 -0.00040 0.00450 -0.00973 -0.00524 -3.03621 D118 -0.95988 -0.00014 0.00456 -0.01243 -0.00787 -0.96775 D119 1.05856 -0.00015 0.00602 -0.01469 -0.00866 1.04989 D120 -2.54308 -0.00028 -0.00722 -0.00485 -0.01207 -2.55515 D121 -0.50086 -0.00024 -0.00549 -0.00694 -0.01243 -0.51330 D122 1.55180 -0.00027 -0.00718 -0.00755 -0.01473 1.53706 D123 -0.50679 0.00009 -0.00647 -0.00882 -0.01529 -0.52209 D124 1.53542 0.00013 -0.00474 -0.01091 -0.01565 1.51977 D125 -2.69510 0.00011 -0.00644 -0.01152 -0.01795 -2.71306 D126 1.52205 0.00007 -0.00498 -0.01116 -0.01614 1.50591 D127 -2.71892 0.00011 -0.00325 -0.01325 -0.01650 -2.73542 D128 -0.66626 0.00009 -0.00495 -0.01386 -0.01880 -0.68506 D129 -2.96410 -0.00010 -0.00961 0.00170 -0.00791 -2.97201 D130 -0.89570 -0.00015 -0.00838 0.00058 -0.00780 -0.90350 D131 1.16017 -0.00016 -0.00986 0.00016 -0.00971 1.15047 D132 0.43502 0.00017 -0.01056 0.00257 -0.00799 0.42702 D133 2.50342 0.00012 -0.00933 0.00144 -0.00789 2.49553 D134 -1.72389 0.00011 -0.01081 0.00102 -0.00979 -1.73369 D135 -3.04238 0.00070 -0.00063 0.00631 0.00569 -3.03669 D136 -1.01345 0.00046 0.00101 0.00626 0.00728 -1.00617 D137 1.02346 0.00061 -0.00028 0.00678 0.00650 1.02996 D138 0.18240 0.00042 -0.00228 0.00961 0.00734 0.18974 D139 2.21133 0.00018 -0.00065 0.00956 0.00892 2.22026 D140 -2.03495 0.00033 -0.00194 0.01008 0.00815 -2.02680 D141 -1.33979 0.00051 0.00749 -0.01362 -0.00614 -1.34593 D142 0.63794 0.00058 0.00762 -0.01732 -0.00970 0.62824 D143 3.02879 -0.00140 0.00764 -0.01597 -0.00832 3.02048 D144 1.26607 -0.00009 0.01210 -0.00669 0.00540 1.27148 D145 -2.94062 -0.00017 0.01242 -0.00630 0.00613 -2.93449 D146 -0.84992 -0.00008 0.01234 -0.00590 0.00644 -0.84348 D147 0.81644 0.00000 0.00260 0.01139 0.01400 0.83044 D148 2.90658 0.00006 0.00272 0.01183 0.01455 2.92114 D149 -1.30300 0.00006 0.00255 0.01166 0.01421 -1.28879 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.548499 0.001800 NO RMS Displacement 0.080122 0.001200 NO Predicted change in Energy=-1.749437D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:38:25 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.092336 14.155750 -1.559084 2 8 0 21.038685 13.893795 -2.675876 3 8 0 20.177451 13.508767 -0.182576 4 8 0 20.033614 15.803412 -1.235458 5 6 0 20.736542 16.762028 -2.029863 6 1 0 20.660847 16.509171 -3.092199 7 1 0 21.799025 16.762185 -1.757816 8 6 0 20.207647 18.168239 -1.776878 9 1 0 20.845199 18.863704 -2.340430 10 8 0 18.828860 18.318668 -2.270645 11 6 0 18.078779 19.119813 -1.389763 12 1 0 17.432819 19.795204 -1.953780 13 7 0 17.158958 18.218275 -0.588259 14 6 0 17.486960 16.925987 -0.331427 15 1 0 18.267733 16.395313 -0.860754 16 7 0 16.787981 16.423250 0.674578 17 6 0 15.924842 17.426104 1.078150 18 6 0 14.816139 17.393944 1.970343 19 8 0 14.337344 16.437257 2.587210 20 7 0 14.227796 18.679018 2.061824 21 1 0 13.484792 18.751775 2.748562 22 6 0 14.594488 19.781086 1.315414 23 7 0 13.948210 20.952936 1.583946 24 1 0 14.150774 21.703439 0.937218 25 1 0 13.012142 20.939470 1.963371 26 7 0 15.537877 19.756096 0.399162 27 6 0 16.170136 18.565235 0.310610 28 6 0 20.086659 18.615527 -0.316268 29 1 0 19.599659 17.810660 0.229720 30 6 0 19.078160 19.769886 -0.437499 31 1 0 18.653409 20.077664 0.519517 32 1 0 19.541548 20.638501 -0.919778 33 8 0 21.294893 18.897592 0.321855 34 78 0 17.430021 14.614268 1.425359 35 7 0 19.341094 15.329399 1.791216 36 7 0 15.428505 13.957335 1.220045 37 7 0 18.323051 12.743565 1.683260 38 1 0 17.729699 11.936130 1.494654 39 1 0 19.068259 12.800492 0.933310 40 1 0 18.770613 12.587942 2.588147 41 1 0 15.219074 13.056187 1.648404 42 1 0 14.866659 14.679026 1.701643 43 1 0 15.141550 13.914018 0.241179 44 1 0 19.508648 16.370025 1.883172 45 1 0 19.676735 14.965343 2.685757 46 1 0 19.950305 14.934925 1.052957 47 15 0 21.235708 18.761055 2.020605 48 8 0 22.616545 18.468931 2.485375 49 8 0 20.019753 17.904738 2.344473 50 8 0 20.756617 20.291297 2.400232 51 6 0 21.748702 21.315070 2.344369 52 1 0 22.003739 21.553775 1.303497 53 1 0 21.324723 22.203598 2.823314 54 1 0 22.657017 21.008774 2.872139 55 8 0 18.516398 13.911342 -2.013884 56 6 0 18.169765 14.228706 -3.364406 57 1 0 18.895992 13.802868 -4.062823 58 1 0 17.180041 13.801750 -3.553199 59 1 0 18.122376 15.316205 -3.512669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024659 0.0937245 0.0683529 Leave Link 202 at Mon Dec 8 20:38:25 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4928.8161422309 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:38:25 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= 19306 NPrTT= 120500 LenC2= 16230 LenP2D= 54248. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.73D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:38:26 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:38:26 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.042203 0.049781 -0.130226 Rot= 0.999999 -0.001149 0.000818 0.000764 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30983908898 Leave Link 401 at Mon Dec 8 20:38:27 2025, MaxMem= 4026531840 cpu: 39.2 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.50069848021 DIIS: error= 4.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.50069848021 IErMin= 1 ErrMin= 4.51D-03 ErrMax= 4.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 1.13D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.275 Goal= None Shift= 0.000 GapD= 1.275 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.35D-04 MaxDP=2.40D-02 OVMax= 2.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.35D-04 CP: 1.00D+00 E= -2465.51990829991 Delta-E= -0.019209819698 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.51990829991 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.13D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: -0.501D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=6.46D-03 DE=-1.92D-02 OVMax= 5.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.74D-05 CP: 9.99D-01 1.07D+00 E= -2465.51982512883 Delta-E= 0.000083171079 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.51990829991 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 2.30D-04 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: -0.464D-01 0.651D+00 0.395D+00 Coeff-En: 0.000D+00 0.579D+00 0.421D+00 Coeff: -0.121D-01 0.598D+00 0.414D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=4.44D-03 DE= 8.32D-05 OVMax= 3.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.08D+00 3.64D-01 E= -2465.52017334039 Delta-E= -0.000348211557 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52017334039 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.137D-01 0.162D+00 0.212D+00 0.639D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.137D-01 0.162D+00 0.212D+00 0.640D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=6.66D-04 DE=-3.48D-04 OVMax= 8.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 1.08D+00 4.76D-01 8.10D-01 E= -2465.52018799130 Delta-E= -0.000014650913 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52018799130 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.291D-01 0.888D-01 0.400D+00 0.486D+00 Coeff: -0.333D-02 0.291D-01 0.888D-01 0.400D+00 0.486D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=2.33D-04 DE=-1.47D-05 OVMax= 2.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.08D+00 4.74D-01 8.81D-01 6.03D-01 E= -2465.52019003799 Delta-E= -0.000002046688 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52019003799 IErMin= 6 ErrMin= 8.81D-06 ErrMax= 8.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04-0.606D-02 0.166D-01 0.111D+00 0.220D+00 0.659D+00 Coeff: -0.424D-04-0.606D-02 0.166D-01 0.111D+00 0.220D+00 0.659D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=8.02D-05 DE=-2.05D-06 OVMax= 8.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 1.00D+00 1.08D+00 4.75D-01 8.95D-01 6.62D-01 CP: 7.58D-01 E= -2465.52019011098 Delta-E= -0.000000072994 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52019011098 IErMin= 7 ErrMin= 5.64D-06 ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.724D-02 0.135D-02 0.297D-01 0.933D-01 0.435D+00 Coeff-Com: 0.448D+00 Coeff: 0.317D-03-0.724D-02 0.135D-02 0.297D-01 0.933D-01 0.435D+00 Coeff: 0.448D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=2.85D-05 DE=-7.30D-08 OVMax= 3.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 1.08D+00 4.76D-01 9.00D-01 6.66D-01 CP: 8.54D-01 7.08D-01 E= -2465.52019014353 Delta-E= -0.000000032551 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52019014353 IErMin= 8 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 3.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.285D-02-0.128D-02 0.152D-02 0.202D-01 0.135D+00 Coeff-Com: 0.216D+00 0.630D+00 Coeff: 0.160D-03-0.285D-02-0.128D-02 0.152D-02 0.202D-01 0.135D+00 Coeff: 0.216D+00 0.630D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.98D-05 DE=-3.26D-08 OVMax= 2.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.08D+00 4.76D-01 9.01D-01 6.73D-01 CP: 8.85D-01 7.76D-01 8.95D-01 E= -2465.52019014568 Delta-E= -0.000000002148 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.52019014568 IErMin= 9 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04 0.951D-05-0.911D-03-0.518D-02-0.824D-02-0.180D-01 Coeff-Com: 0.200D-01 0.328D+00 0.684D+00 Coeff: 0.199D-04 0.951D-05-0.911D-03-0.518D-02-0.824D-02-0.180D-01 Coeff: 0.200D-01 0.328D+00 0.684D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=1.23D-05 DE=-2.15D-09 OVMax= 1.42D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.01D-08 CP: 1.00D+00 1.08D+00 4.76D-01 9.03D-01 6.76D-01 CP: 8.99D-01 8.16D-01 1.05D+00 8.55D-01 E= -2465.52019014619 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.52019014619 IErMin=10 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04 0.511D-03-0.377D-03-0.370D-02-0.895D-02-0.351D-01 Coeff-Com: -0.232D-01 0.110D+00 0.447D+00 0.514D+00 Coeff: -0.147D-04 0.511D-03-0.377D-03-0.370D-02-0.895D-02-0.351D-01 Coeff: -0.232D-01 0.110D+00 0.447D+00 0.514D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=4.18D-06 DE=-5.07D-10 OVMax= 4.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.08D+00 4.76D-01 9.03D-01 6.77D-01 CP: 9.02D-01 8.33D-01 1.08D+00 9.59D-01 6.28D-01 E= -2465.52019014627 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2465.52019014627 IErMin=11 ErrMin= 9.45D-08 ErrMax= 9.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.285D-03-0.930D-04-0.139D-02-0.393D-02-0.170D-01 Coeff-Com: -0.150D-01 0.185D-01 0.155D+00 0.281D+00 0.582D+00 Coeff: -0.106D-04 0.285D-03-0.930D-04-0.139D-02-0.393D-02-0.170D-01 Coeff: -0.150D-01 0.185D-01 0.155D+00 0.281D+00 0.582D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=1.32D-06 DE=-7.91D-11 OVMax= 1.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.41D-09 CP: 1.00D+00 1.08D+00 4.77D-01 9.03D-01 6.77D-01 CP: 9.03D-01 8.35D-01 1.09D+00 9.79D-01 6.94D-01 CP: 7.22D-01 E= -2465.52019014637 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2465.52019014637 IErMin=12 ErrMin= 3.18D-08 ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 9.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-05 0.892D-04-0.141D-05-0.266D-03-0.981D-03-0.471D-02 Coeff-Com: -0.509D-02-0.481D-02 0.253D-01 0.885D-01 0.335D+00 0.567D+00 Coeff: -0.396D-05 0.892D-04-0.141D-05-0.266D-03-0.981D-03-0.471D-02 Coeff: -0.509D-02-0.481D-02 0.253D-01 0.885D-01 0.335D+00 0.567D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=4.14D-07 DE=-1.06D-10 OVMax= 4.55D-07 SCF Done: E(RB3LYP) = -2465.52019015 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0386 KE= 2.373858822797D+03 PE=-1.562721845897D+04 EE= 5.859023303793D+03 Leave Link 502 at Mon Dec 8 20:39:05 2025, MaxMem= 4026531840 cpu: 910.3 elap: 38.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:39:05 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= 19306 NPrTT= 120500 LenC2= 16230 LenP2D= 54248. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:39:06 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:39:06 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:39:16 2025, MaxMem= 4026531840 cpu: 252.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.38983033D+00-7.77074362D-02 4.38207915D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000605252 -0.000429162 -0.000229775 2 8 -0.000065613 -0.000011780 -0.000035511 3 8 -0.000498443 0.000128581 0.000174013 4 8 -0.000300151 -0.000095047 0.000653187 5 6 0.001055473 0.000251221 -0.000624892 6 1 -0.000096163 0.000117556 0.000019158 7 1 -0.000134634 -0.000043698 0.000023477 8 6 0.000339389 0.000377147 0.000734416 9 1 -0.000230532 -0.000081866 -0.000119099 10 8 -0.000132323 -0.000291210 0.000222215 11 6 -0.000627540 -0.000303745 -0.000676081 12 1 -0.000001429 -0.000007071 -0.000079164 13 7 0.000796036 0.000270989 0.000550835 14 6 0.000041047 0.000418979 -0.000200135 15 1 0.000151082 0.000232074 -0.000128253 16 7 0.000184393 -0.000468633 0.000474054 17 6 -0.000454935 0.000529842 -0.000508065 18 6 0.000120614 0.000039253 0.000133555 19 8 0.000195400 -0.000953860 -0.000248523 20 7 0.000055374 0.000107259 0.000135663 21 1 -0.000076540 -0.000069874 -0.000078875 22 6 -0.000059322 -0.000295486 -0.000052161 23 7 0.000100344 0.000198075 0.000069523 24 1 -0.000067037 0.000000494 -0.000070081 25 1 -0.000001545 -0.000020617 0.000021829 26 7 0.000086164 -0.000003830 0.000119423 27 6 -0.000178022 0.000033082 0.000046680 28 6 -0.000726041 -0.000224030 -0.000771272 29 1 0.000026604 -0.000219635 0.000180303 30 6 -0.000420350 0.000047766 -0.000016791 31 1 0.000245791 -0.000149854 -0.000097742 32 1 -0.000026658 0.000016342 -0.000004574 33 8 0.000528246 -0.000442896 0.001480284 34 78 -0.000178061 0.000323800 -0.000684985 35 7 0.000407378 0.000699694 0.001133705 36 7 -0.000191930 0.001002260 0.000173705 37 7 0.000821700 -0.000233079 0.001099654 38 1 -0.000098111 0.000066024 -0.000184567 39 1 0.000014578 0.000197333 -0.000442988 40 1 -0.000192835 -0.000265272 -0.000168580 41 1 0.000015147 -0.000104361 0.000062003 42 1 -0.000118445 0.000118024 0.000097669 43 1 -0.000067676 0.000037421 0.000006010 44 1 -0.000168270 0.000022750 -0.000402218 45 1 -0.000168137 -0.000130758 -0.000016933 46 1 0.000085278 -0.000192821 -0.000532015 47 15 -0.000412588 -0.000060222 -0.001725962 48 8 0.000433184 -0.000074038 0.000002343 49 8 -0.000563640 -0.000738506 -0.000031946 50 8 0.000388249 0.000737463 0.000625926 51 6 -0.000426564 -0.000090215 0.000460036 52 1 0.000434071 0.000236876 -0.000123466 53 1 -0.000231716 -0.000082113 -0.000219766 54 1 0.000070566 -0.000023643 -0.000151916 55 8 -0.000124938 -0.000263743 -0.000209051 56 6 -0.000245041 -0.000071121 -0.000031197 57 1 0.000047761 0.000058155 0.000124357 58 1 -0.000002332 0.000033116 0.000090749 59 1 0.000038439 0.000140614 -0.000048186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725962 RMS 0.000383285 Leave Link 716 at Mon Dec 8 20:39:16 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 0.002734648 RMS 0.000508101 Search for a local minimum. Step number 123 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50810D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 120 121 122 123 DE= -1.27D-04 DEPred=-1.75D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.8177D+00 8.9545D-01 Trust test= 7.28D-01 RLast= 2.98D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 ITU= 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00136 0.00236 0.00252 0.00319 Eigenvalues --- 0.00353 0.00543 0.00612 0.00877 0.01075 Eigenvalues --- 0.01213 0.01343 0.01423 0.01458 0.01641 Eigenvalues --- 0.01735 0.01804 0.01922 0.02052 0.02127 Eigenvalues --- 0.02291 0.02338 0.02477 0.02649 0.02814 Eigenvalues --- 0.03071 0.03288 0.03376 0.03570 0.03634 Eigenvalues --- 0.03776 0.03907 0.04006 0.04359 0.04587 Eigenvalues --- 0.04883 0.05051 0.05222 0.05647 0.05920 Eigenvalues --- 0.06043 0.06234 0.06271 0.06619 0.07017 Eigenvalues --- 0.07030 0.07416 0.08004 0.08718 0.09228 Eigenvalues --- 0.09908 0.09928 0.10252 0.10439 0.10948 Eigenvalues --- 0.11549 0.11655 0.11804 0.12072 0.12388 Eigenvalues --- 0.12607 0.13130 0.14314 0.14407 0.14898 Eigenvalues --- 0.15137 0.15373 0.15633 0.15722 0.15757 Eigenvalues --- 0.15824 0.15911 0.15941 0.15988 0.16015 Eigenvalues --- 0.16082 0.16144 0.16208 0.16489 0.16500 Eigenvalues --- 0.16746 0.16888 0.17069 0.17403 0.17721 Eigenvalues --- 0.18236 0.18993 0.19602 0.19979 0.20693 Eigenvalues --- 0.21522 0.21869 0.22448 0.22997 0.23550 Eigenvalues --- 0.24128 0.24299 0.24346 0.24784 0.24956 Eigenvalues --- 0.25132 0.25622 0.26152 0.26562 0.27250 Eigenvalues --- 0.28268 0.28832 0.29132 0.30378 0.31118 Eigenvalues --- 0.31238 0.32743 0.33114 0.33367 0.33686 Eigenvalues --- 0.34152 0.34195 0.34277 0.34311 0.34345 Eigenvalues --- 0.34419 0.34459 0.34509 0.34581 0.34645 Eigenvalues --- 0.34778 0.35233 0.35552 0.35603 0.36138 Eigenvalues --- 0.36495 0.36897 0.37042 0.39634 0.41278 Eigenvalues --- 0.41785 0.42249 0.42676 0.43039 0.43287 Eigenvalues --- 0.43407 0.43515 0.43643 0.43755 0.43954 Eigenvalues --- 0.44170 0.44309 0.44467 0.45742 0.47184 Eigenvalues --- 0.48039 0.48241 0.49901 0.51365 0.52231 Eigenvalues --- 0.54718 0.56296 0.58220 0.60506 0.62917 Eigenvalues --- 0.65308 0.66801 0.67019 0.72264 0.78376 Eigenvalues --- 0.85264 0.96430 1.41612 2.02570 5.70728 Eigenvalues --- 16.88420 RFO step: Lambda=-9.49673961D-05 EMin= 1.13477782D-03 Quartic linear search produced a step of -0.21659. Iteration 1 RMS(Cart)= 0.02350538 RMS(Int)= 0.00014123 Iteration 2 RMS(Cart)= 0.00035584 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000199 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81018 -0.00001 0.00000 -0.00005 -0.00005 2.81013 R2 2.87872 0.00007 -0.00020 -0.00028 -0.00048 2.87824 R3 3.17506 0.00043 0.00052 -0.00096 -0.00044 3.17463 R4 3.13385 0.00031 0.00004 0.00118 0.00122 3.13507 R5 2.70180 0.00088 0.00016 0.00063 0.00079 2.70259 R6 2.06856 -0.00004 -0.00009 0.00017 0.00008 2.06864 R7 2.07257 -0.00012 0.00011 -0.00042 -0.00031 2.07227 R8 2.87907 0.00028 -0.00016 0.00045 0.00029 2.87935 R9 2.07675 -0.00012 -0.00002 0.00010 0.00008 2.07684 R10 2.78213 -0.00011 0.00024 -0.00013 0.00012 2.78224 R11 2.89572 -0.00050 -0.00002 -0.00062 -0.00064 2.89507 R12 2.65935 -0.00013 -0.00034 0.00224 0.00191 2.66126 R13 2.06278 0.00004 0.00003 0.00003 0.00006 2.06283 R14 2.86669 -0.00135 0.00038 -0.00365 -0.00326 2.86343 R15 2.88341 -0.00048 0.00008 0.00078 0.00086 2.88427 R16 2.56582 -0.00099 -0.00019 0.00047 0.00028 2.56610 R17 2.60900 0.00059 -0.00017 0.00081 0.00064 2.60963 R18 2.04528 0.00006 0.00004 -0.00022 -0.00019 2.04509 R19 2.50227 -0.00058 0.00015 -0.00106 -0.00091 2.50136 R20 2.61411 -0.00076 0.00005 0.00016 0.00021 2.61432 R21 3.89499 -0.00125 0.00015 -0.00179 -0.00164 3.89335 R22 2.68997 -0.00069 0.00005 -0.00048 -0.00042 2.68954 R23 2.63677 -0.00039 0.00003 -0.00012 -0.00009 2.63667 R24 2.33366 0.00054 -0.00000 0.00049 0.00049 2.33415 R25 2.67644 0.00005 -0.00003 -0.00021 -0.00024 2.67620 R26 1.91689 -0.00000 0.00001 -0.00004 -0.00002 1.91687 R27 2.60902 0.00038 -0.00006 0.00036 0.00030 2.60932 R28 2.57933 0.00014 0.00050 -0.00178 -0.00128 2.57805 R29 2.48564 0.00043 -0.00014 0.00054 0.00040 2.48604 R30 1.91091 0.00003 0.00013 -0.00050 -0.00037 1.91054 R31 1.90887 0.00001 0.00018 -0.00067 -0.00049 1.90838 R32 2.55340 -0.00011 0.00007 -0.00033 -0.00026 2.55313 R33 2.05545 0.00024 0.00007 -0.00054 -0.00047 2.05498 R34 2.90570 0.00076 -0.00016 -0.00024 -0.00040 2.90530 R35 2.63655 0.00023 -0.00020 0.00144 0.00124 2.63779 R36 2.06233 -0.00022 0.00004 -0.00018 -0.00014 2.06219 R37 2.07166 0.00000 0.00003 -0.00008 -0.00005 2.07160 R38 3.22247 -0.00114 0.00072 -0.00438 -0.00365 3.21881 R39 3.91746 0.00031 -0.00024 0.00112 0.00088 3.91834 R40 3.99970 -0.00001 0.00011 -0.00067 -0.00056 3.99914 R41 3.94747 0.00048 0.00003 0.00047 0.00050 3.94797 R42 1.99939 -0.00004 0.00024 0.00015 0.00039 1.99978 R43 1.93214 -0.00002 -0.00004 -0.00012 -0.00017 1.93198 R44 1.95637 0.00050 0.00025 -0.00075 -0.00050 1.95587 R45 1.92661 0.00012 0.00001 0.00007 0.00008 1.92669 R46 1.95333 0.00019 0.00007 0.00043 0.00050 1.95383 R47 1.92937 0.00001 0.00002 0.00004 0.00006 1.92943 R48 1.92677 0.00004 -0.00000 0.00006 0.00006 1.92683 R49 2.00079 0.00033 -0.00008 0.00109 0.00101 2.00180 R50 1.93025 -0.00019 -0.00005 -0.00017 -0.00022 1.93004 R51 2.80805 0.00042 0.00040 0.00061 0.00102 2.80906 R52 2.87631 0.00086 0.00016 0.00107 0.00123 2.87754 R53 3.11391 0.00079 -0.00143 0.00188 0.00045 3.11436 R54 2.69607 -0.00008 -0.00005 -0.00047 -0.00052 2.69554 R55 2.07478 0.00027 -0.00001 0.00037 0.00036 2.07514 R56 2.06891 -0.00007 -0.00005 -0.00009 -0.00014 2.06876 R57 2.06784 -0.00001 0.00005 -0.00010 -0.00004 2.06780 R58 2.70223 -0.00005 0.00001 -0.00024 -0.00023 2.70200 R59 2.06710 -0.00007 0.00002 0.00001 0.00003 2.06713 R60 2.06792 -0.00003 0.00004 -0.00008 -0.00005 2.06788 R61 2.07602 0.00014 -0.00001 0.00013 0.00012 2.07614 A1 2.17515 0.00040 0.00032 0.00029 0.00061 2.17576 A2 1.91733 0.00018 0.00011 -0.00016 -0.00005 1.91728 A3 1.95285 0.00001 -0.00036 0.00002 -0.00034 1.95251 A4 1.81769 -0.00015 -0.00040 0.00027 -0.00013 1.81757 A5 1.81142 -0.00043 0.00026 -0.00114 -0.00088 1.81055 A6 1.73568 -0.00014 0.00001 0.00088 0.00089 1.73657 A7 2.13330 0.00074 -0.00040 0.00112 0.00072 2.13402 A8 1.92875 0.00026 0.00004 -0.00021 -0.00017 1.92858 A9 1.91618 0.00036 -0.00083 0.00102 0.00019 1.91637 A10 1.93469 -0.00094 0.00057 -0.00073 -0.00016 1.93453 A11 1.88362 -0.00003 0.00012 0.00037 0.00049 1.88411 A12 1.92874 -0.00003 0.00067 -0.00250 -0.00183 1.92692 A13 1.87023 0.00041 -0.00061 0.00217 0.00156 1.87179 A14 1.87293 -0.00002 0.00000 -0.00005 -0.00005 1.87288 A15 1.94307 -0.00042 0.00057 -0.00168 -0.00112 1.94195 A16 2.04329 -0.00004 -0.00029 0.00215 0.00186 2.04515 A17 1.88248 0.00037 -0.00044 0.00083 0.00039 1.88287 A18 1.92823 0.00029 0.00019 -0.00031 -0.00012 1.92811 A19 1.78842 -0.00014 -0.00005 -0.00102 -0.00107 1.78735 A20 1.92560 -0.00018 -0.00002 0.00039 0.00036 1.92596 A21 1.92221 -0.00040 0.00018 -0.00054 -0.00036 1.92185 A22 1.89187 0.00033 -0.00008 -0.00040 -0.00047 1.89139 A23 1.85885 0.00047 0.00024 -0.00128 -0.00105 1.85781 A24 1.85656 0.00142 -0.00032 0.00257 0.00225 1.85881 A25 2.03360 0.00084 0.00013 0.00002 0.00015 2.03375 A26 1.89716 -0.00273 -0.00017 -0.00042 -0.00059 1.89656 A27 2.11659 -0.00266 0.00029 -0.00272 -0.00242 2.11416 A28 2.25095 0.00213 0.00039 0.00240 0.00279 2.25374 A29 1.86403 0.00042 0.00015 -0.00029 -0.00014 1.86390 A30 2.15127 -0.00019 -0.00030 0.00001 -0.00028 2.15099 A31 1.95794 -0.00026 -0.00004 0.00024 0.00020 1.95814 A32 2.17270 0.00042 0.00038 -0.00020 0.00018 2.17287 A33 1.85019 0.00031 -0.00006 0.00013 0.00007 1.85025 A34 2.03256 0.00028 -0.00065 0.00186 0.00121 2.03377 A35 2.38090 -0.00063 0.00105 -0.00120 -0.00016 2.38075 A36 2.28162 -0.00122 0.00010 -0.00080 -0.00070 2.28092 A37 1.89830 0.00024 0.00001 0.00013 0.00014 1.89844 A38 2.09456 0.00101 -0.00008 0.00068 0.00059 2.09516 A39 2.25566 -0.00076 0.00002 -0.00029 -0.00027 2.25539 A40 1.92147 -0.00038 0.00009 -0.00015 -0.00006 1.92141 A41 2.10551 0.00114 -0.00012 0.00044 0.00032 2.10582 A42 1.99663 0.00008 -0.00001 0.00016 0.00014 1.99678 A43 2.18832 -0.00024 0.00000 -0.00036 -0.00036 2.18796 A44 2.09821 0.00016 0.00001 0.00023 0.00024 2.09844 A45 2.04115 -0.00005 -0.00005 0.00026 0.00021 2.04136 A46 2.15546 0.00024 0.00001 0.00016 0.00017 2.15563 A47 2.08628 -0.00019 0.00003 -0.00039 -0.00036 2.08591 A48 2.00041 0.00001 -0.00041 0.00191 0.00149 2.00190 A49 2.09581 -0.00004 -0.00076 0.00314 0.00237 2.09818 A50 2.02167 -0.00000 -0.00082 0.00342 0.00258 2.02425 A51 1.98013 -0.00023 0.00006 -0.00006 0.00001 1.98014 A52 1.85342 -0.00073 -0.00004 -0.00028 -0.00032 1.85310 A53 2.21341 0.00114 0.00006 0.00070 0.00076 2.21417 A54 2.21581 -0.00040 -0.00001 -0.00045 -0.00046 2.21535 A55 1.87321 -0.00018 -0.00008 -0.00004 -0.00012 1.87309 A56 1.76784 0.00012 0.00028 -0.00036 -0.00008 1.76776 A57 2.01152 0.00017 0.00037 0.00058 0.00095 2.01247 A58 1.87700 0.00021 -0.00051 0.00114 0.00063 1.87764 A59 1.88362 -0.00042 0.00047 -0.00247 -0.00201 1.88162 A60 2.04011 0.00012 -0.00058 0.00129 0.00071 2.04081 A61 1.73041 -0.00058 -0.00007 0.00013 0.00006 1.73047 A62 1.99601 0.00003 -0.00028 -0.00025 -0.00053 1.99548 A63 1.91757 0.00039 -0.00011 0.00115 0.00104 1.91862 A64 1.97997 -0.00005 -0.00018 -0.00084 -0.00102 1.97896 A65 1.93081 0.00031 0.00033 0.00006 0.00039 1.93120 A66 1.90375 -0.00010 0.00028 -0.00016 0.00012 1.90388 A67 1.99257 -0.00182 0.00011 0.00237 0.00248 1.99505 A68 1.61950 0.00011 -0.00011 -0.00021 -0.00032 1.61917 A69 1.51327 -0.00121 0.00015 -0.00149 -0.00134 1.51193 A70 1.46363 -0.00004 -0.00012 0.00044 0.00032 1.46395 A71 1.70953 0.00125 -0.00002 0.00151 0.00149 1.71102 A72 2.09511 -0.00015 -0.00000 -0.00381 -0.00381 2.09130 A73 1.91155 -0.00016 0.00032 0.00126 0.00158 1.91313 A74 1.86000 -0.00028 0.00050 -0.00034 0.00016 1.86016 A75 1.79485 0.00034 0.00022 0.00175 0.00198 1.79682 A76 1.92150 0.00021 -0.00086 -0.00037 -0.00124 1.92025 A77 1.87031 0.00009 -0.00022 0.00226 0.00204 1.87235 A78 2.01290 -0.00013 -0.00022 0.00011 -0.00010 2.01280 A79 1.82566 0.00009 0.00049 -0.00023 0.00027 1.82592 A80 1.95191 0.00005 -0.00021 0.00018 -0.00004 1.95187 A81 1.88569 0.00005 -0.00019 0.00127 0.00107 1.88676 A82 1.88346 -0.00010 -0.00003 -0.00048 -0.00050 1.88295 A83 1.90028 0.00006 0.00019 -0.00086 -0.00067 1.89961 A84 2.02368 -0.00029 -0.00023 -0.00101 -0.00124 2.02244 A85 1.73686 -0.00042 -0.00051 -0.00146 -0.00197 1.73489 A86 2.01876 0.00047 0.00045 0.00146 0.00191 2.02067 A87 1.89774 0.00013 0.00006 -0.00177 -0.00172 1.89602 A88 1.87361 -0.00007 -0.00002 0.00048 0.00045 1.87406 A89 1.90423 0.00018 0.00025 0.00219 0.00243 1.90666 A90 1.87033 -0.00032 0.00076 0.00176 0.00252 1.87285 A91 1.85953 -0.00065 -0.00060 -0.00026 -0.00086 1.85867 A92 1.73680 0.00124 -0.00049 0.00278 0.00229 1.73909 A93 2.17149 -0.00002 -0.00129 -0.00160 -0.00289 2.16859 A94 1.96133 -0.00025 0.00046 -0.00236 -0.00190 1.95943 A95 1.81436 0.00029 0.00123 0.00073 0.00196 1.81632 A96 2.04338 0.00088 0.00048 0.00173 0.00221 2.04559 A97 1.93335 0.00060 0.00004 0.00138 0.00142 1.93477 A98 1.87125 -0.00037 -0.00027 -0.00062 -0.00089 1.87036 A99 1.93635 0.00002 0.00012 -0.00008 0.00004 1.93639 A100 1.90524 -0.00014 -0.00001 -0.00074 -0.00075 1.90449 A101 1.90211 -0.00033 0.00009 -0.00119 -0.00110 1.90101 A102 1.91520 0.00023 0.00002 0.00127 0.00129 1.91649 A103 2.04504 0.00030 0.00015 0.00041 0.00056 2.04560 A104 1.93444 -0.00014 -0.00009 -0.00006 -0.00014 1.93430 A105 1.87087 -0.00006 0.00015 -0.00051 -0.00036 1.87051 A106 1.93651 0.00004 -0.00023 0.00089 0.00066 1.93717 A107 1.91604 0.00014 -0.00013 0.00042 0.00028 1.91632 A108 1.90481 -0.00002 0.00021 -0.00057 -0.00036 1.90445 A109 1.90068 0.00004 0.00009 -0.00016 -0.00007 1.90061 A110 3.22281 0.00004 0.00014 0.00001 0.00015 3.22296 A111 3.17316 0.00121 -0.00013 0.00194 0.00181 3.17497 A112 2.88415 -0.00002 -0.00002 -0.00051 -0.00053 2.88363 A113 3.05676 -0.00026 0.00036 -0.00053 -0.00017 3.05659 D1 0.07865 0.00008 0.00563 -0.00086 0.00478 0.08343 D2 2.44472 0.00061 0.00582 -0.00039 0.00543 2.45015 D3 -1.97231 0.00007 0.00600 -0.00125 0.00475 -1.96757 D4 -0.58949 -0.00011 0.00034 -0.00753 -0.00719 -0.59668 D5 -2.97736 -0.00029 -0.00003 -0.00697 -0.00699 -2.98435 D6 1.43459 0.00002 0.00033 -0.00724 -0.00691 1.42768 D7 0.71571 0.00015 -0.00942 0.00135 -0.00807 0.70765 D8 -1.36006 -0.00020 -0.00907 0.00039 -0.00869 -1.36875 D9 2.86021 -0.00036 -0.00815 -0.00248 -0.01063 2.84958 D10 3.05130 0.00031 -0.00093 0.00326 0.00233 3.05363 D11 -1.17572 0.00051 -0.00114 0.00328 0.00215 -1.17357 D12 0.87295 -0.00003 -0.00097 0.00214 0.00117 0.87411 D13 -1.08739 -0.00003 -0.00001 0.00075 0.00074 -1.08665 D14 0.96878 0.00017 -0.00023 0.00078 0.00055 0.96933 D15 3.01744 -0.00037 -0.00005 -0.00037 -0.00043 3.01701 D16 0.96068 0.00016 0.00014 0.00110 0.00123 0.96191 D17 3.01684 0.00036 -0.00007 0.00112 0.00105 3.01789 D18 -1.21768 -0.00018 0.00010 -0.00002 0.00007 -1.21760 D19 2.47789 0.00021 -0.00038 0.00577 0.00539 2.48328 D20 -1.75491 0.00017 -0.00032 0.00525 0.00493 -1.74998 D21 0.28009 0.00058 -0.00031 0.00476 0.00445 0.28454 D22 -0.82026 0.00034 -0.00062 -0.00135 -0.00197 -0.82223 D23 -2.78549 0.00012 -0.00014 -0.00245 -0.00260 -2.78809 D24 1.27828 -0.00022 0.00016 -0.00417 -0.00401 1.27427 D25 -2.97055 0.00015 -0.00056 -0.00270 -0.00325 -2.97380 D26 1.34740 -0.00007 -0.00008 -0.00379 -0.00388 1.34353 D27 -0.87201 -0.00041 0.00022 -0.00551 -0.00529 -0.87730 D28 1.31076 -0.00032 -0.00011 -0.00299 -0.00309 1.30767 D29 -0.65447 -0.00054 0.00037 -0.00409 -0.00372 -0.65819 D30 -2.87388 -0.00088 0.00067 -0.00580 -0.00513 -2.87901 D31 2.43765 0.00088 0.00050 -0.00499 -0.00449 2.43316 D32 -1.82098 0.00255 0.00016 -0.00243 -0.00226 -1.82324 D33 0.21761 -0.00023 0.00005 -0.00379 -0.00373 0.21388 D34 0.48895 0.00033 0.00131 -0.00388 -0.00257 0.48638 D35 -3.03907 -0.00011 0.00440 -0.00627 -0.00187 -3.04094 D36 2.55563 0.00079 0.00130 -0.00333 -0.00203 2.55360 D37 -0.97240 0.00035 0.00439 -0.00571 -0.00132 -0.97372 D38 -1.52483 0.00104 0.00116 -0.00194 -0.00078 -1.52561 D39 1.23033 0.00060 0.00425 -0.00432 -0.00007 1.23026 D40 -0.61571 0.00011 0.00022 0.00113 0.00135 -0.61436 D41 -2.72783 0.00051 0.00060 0.00217 0.00277 -2.72506 D42 1.40799 0.00032 0.00052 0.00167 0.00219 1.41018 D43 -2.76775 -0.00030 -0.00029 0.00284 0.00255 -2.76520 D44 1.40332 0.00010 0.00009 0.00387 0.00396 1.40728 D45 -0.74404 -0.00009 0.00001 0.00338 0.00338 -0.74066 D46 1.41936 -0.00062 0.00017 -0.00022 -0.00005 1.41931 D47 -0.69276 -0.00022 0.00056 0.00082 0.00137 -0.69139 D48 -2.84012 -0.00041 0.00047 0.00032 0.00079 -2.83933 D49 -0.26850 0.00028 0.00170 -0.00246 -0.00076 -0.26926 D50 2.82101 -0.00032 0.00243 -0.00129 0.00114 2.82215 D51 -3.09901 0.00012 -0.00082 -0.00123 -0.00206 -3.10107 D52 -0.00950 -0.00048 -0.00009 -0.00006 -0.00016 -0.00966 D53 -2.81441 0.00115 -0.00239 0.00169 -0.00070 -2.81511 D54 0.36079 0.00106 -0.00282 0.00268 -0.00015 0.36064 D55 -0.01601 0.00014 0.00037 -0.00096 -0.00059 -0.01659 D56 -3.12399 0.00005 -0.00006 0.00003 -0.00004 -3.12403 D57 0.03101 0.00063 -0.00023 0.00106 0.00083 0.03185 D58 -2.93436 0.00086 -0.00192 -0.00226 -0.00419 -2.93855 D59 3.11977 -0.00000 0.00049 0.00225 0.00275 3.12251 D60 0.15440 0.00023 -0.00121 -0.00106 -0.00228 0.15212 D61 2.95637 -0.00021 0.00066 -0.00148 -0.00082 2.95555 D62 -0.04040 -0.00054 0.00046 -0.00165 -0.00119 -0.04159 D63 -0.41489 -0.00033 0.00257 0.00338 0.00595 -0.40894 D64 2.87152 -0.00065 0.00237 0.00321 0.00557 2.87710 D65 0.97038 -0.00015 -0.00162 0.00189 0.00028 0.97066 D66 -2.26081 -0.00071 -0.00124 0.00089 -0.00035 -2.26117 D67 -1.92428 -0.00001 -0.00375 -0.00313 -0.00687 -1.93115 D68 1.12771 -0.00057 -0.00337 -0.00413 -0.00751 1.12020 D69 -1.95984 -0.00006 -0.00285 0.00853 0.00568 -1.95416 D70 0.00020 -0.00021 -0.00313 0.00520 0.00208 0.00228 D71 1.99063 -0.00011 -0.00319 0.00758 0.00439 1.99502 D72 1.38638 0.00002 -0.00556 0.00265 -0.00291 1.38346 D73 -2.93677 -0.00013 -0.00584 -0.00068 -0.00652 -2.94329 D74 -0.94634 -0.00003 -0.00590 0.00169 -0.00421 -0.95054 D75 -0.02823 -0.00041 0.00009 -0.00189 -0.00180 -0.03003 D76 -3.13395 -0.00038 0.00032 -0.00163 -0.00131 -3.13526 D77 2.95490 -0.00014 0.00032 -0.00176 -0.00144 2.95346 D78 -0.15082 -0.00011 0.00055 -0.00150 -0.00094 -0.15176 D79 0.03497 0.00023 -0.00051 0.00161 0.00110 0.03606 D80 -3.14029 0.00035 -0.00008 0.00066 0.00058 -3.13971 D81 -2.97999 0.00016 -0.00071 0.00160 0.00089 -2.97910 D82 0.12794 0.00028 -0.00027 0.00064 0.00037 0.12831 D83 -3.04529 -0.00009 -0.00060 -0.00199 -0.00259 -3.04788 D84 0.08897 -0.00013 -0.00040 0.00143 0.00103 0.09000 D85 0.12859 -0.00002 -0.00039 -0.00174 -0.00213 0.12646 D86 -3.02034 -0.00006 -0.00019 0.00168 0.00149 -3.01885 D87 -3.09472 0.00010 0.00039 -0.00174 -0.00135 -3.09607 D88 0.02058 0.00008 -0.00010 -0.00051 -0.00061 0.01997 D89 0.03914 0.00006 0.00061 0.00186 0.00247 0.04161 D90 -3.12874 0.00004 0.00011 0.00310 0.00321 -3.12553 D91 -3.00305 0.00007 0.00206 -0.00572 -0.00367 -3.00672 D92 -0.47206 0.00001 -0.00145 0.00938 0.00793 -0.46413 D93 0.16375 0.00009 0.00253 -0.00692 -0.00439 0.15936 D94 2.69474 0.00003 -0.00097 0.00819 0.00721 2.70195 D95 -0.06339 0.00009 0.00043 -0.00051 -0.00008 -0.06347 D96 3.05126 0.00007 -0.00008 0.00076 0.00069 3.05195 D97 3.09113 -0.00011 0.00026 -0.00070 -0.00044 3.09069 D98 -0.01007 -0.00022 -0.00026 0.00047 0.00021 -0.00986 D99 0.76469 0.00024 -0.00039 0.00243 0.00205 0.76673 D100 2.88847 -0.00009 -0.00085 0.00183 0.00099 2.88946 D101 -1.24886 -0.00003 -0.00035 0.00105 0.00070 -1.24816 D102 -1.19767 0.00032 -0.00024 0.00223 0.00199 -1.19568 D103 0.92612 -0.00001 -0.00070 0.00163 0.00093 0.92705 D104 3.07197 0.00005 -0.00020 0.00085 0.00065 3.07262 D105 2.96528 0.00062 -0.00006 0.00370 0.00364 2.96892 D106 -1.19412 0.00029 -0.00051 0.00309 0.00258 -1.19154 D107 0.95174 0.00035 -0.00002 0.00232 0.00230 0.95403 D108 -2.72402 0.00094 0.01756 0.00351 0.02106 -2.70295 D109 -0.63119 0.00050 0.01803 0.00203 0.02006 -0.61113 D110 1.48558 0.00053 0.01733 0.00247 0.01980 1.50537 D111 2.69767 -0.00025 -0.02899 -0.00589 -0.03488 2.66278 D112 0.33903 0.00049 -0.02745 -0.00494 -0.03239 0.30664 D113 -1.54155 -0.00010 -0.02844 -0.00667 -0.03510 -1.57665 D114 0.36847 -0.00014 0.00115 -0.00235 -0.00121 0.36726 D115 2.43693 0.00007 0.00172 -0.00163 0.00009 2.43702 D116 -1.82861 -0.00006 0.00189 0.00147 0.00336 -1.82525 D117 -3.03621 -0.00016 0.00113 -0.00286 -0.00172 -3.03794 D118 -0.96775 0.00005 0.00170 -0.00213 -0.00043 -0.96818 D119 1.04989 -0.00007 0.00188 0.00097 0.00284 1.05274 D120 -2.55515 0.00002 0.00262 -0.01250 -0.00988 -2.56504 D121 -0.51330 -0.00005 0.00269 -0.01120 -0.00851 -0.52180 D122 1.53706 -0.00022 0.00319 -0.01304 -0.00984 1.52722 D123 -0.52209 0.00003 0.00331 -0.01202 -0.00871 -0.53079 D124 1.51977 -0.00004 0.00339 -0.01072 -0.00733 1.51244 D125 -2.71306 -0.00021 0.00389 -0.01255 -0.00867 -2.72172 D126 1.50591 0.00026 0.00350 -0.00830 -0.00481 1.50110 D127 -2.73542 0.00019 0.00357 -0.00701 -0.00343 -2.73885 D128 -0.68506 0.00001 0.00407 -0.00884 -0.00477 -0.68983 D129 -2.97201 -0.00011 0.00171 -0.01050 -0.00879 -2.98080 D130 -0.90350 -0.00007 0.00169 -0.00903 -0.00734 -0.91084 D131 1.15047 0.00009 0.00210 -0.01009 -0.00799 1.14248 D132 0.42702 -0.00009 0.00173 -0.01000 -0.00826 0.41876 D133 2.49553 -0.00005 0.00171 -0.00852 -0.00681 2.48872 D134 -1.73369 0.00011 0.00212 -0.00959 -0.00746 -1.74115 D135 -3.03669 0.00009 -0.00123 0.00671 0.00548 -3.03121 D136 -1.00617 -0.00014 -0.00158 0.00325 0.00167 -1.00449 D137 1.02996 0.00001 -0.00141 0.00557 0.00416 1.03412 D138 0.18974 0.00036 -0.00159 0.00724 0.00565 0.19539 D139 2.22026 0.00012 -0.00193 0.00378 0.00184 2.22210 D140 -2.02680 0.00028 -0.00176 0.00609 0.00433 -2.02247 D141 -1.34593 -0.00033 0.00133 -0.01738 -0.01604 -1.36197 D142 0.62824 -0.00014 0.00210 -0.01477 -0.01267 0.61557 D143 3.02048 -0.00012 0.00180 -0.01819 -0.01640 3.00408 D144 1.27148 -0.00014 -0.00117 -0.00457 -0.00574 1.26574 D145 -2.93449 -0.00019 -0.00133 -0.00505 -0.00638 -2.94087 D146 -0.84348 -0.00013 -0.00140 -0.00394 -0.00533 -0.84881 D147 0.83044 -0.00003 -0.00303 0.01008 0.00705 0.83749 D148 2.92114 0.00003 -0.00315 0.01024 0.00709 2.92823 D149 -1.28879 0.00006 -0.00308 0.01023 0.00716 -1.28164 Item Value Threshold Converged? Maximum Force 0.002735 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.139925 0.001800 NO RMS Displacement 0.023506 0.001200 NO Predicted change in Energy=-6.734083D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:39:17 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.094903 14.158073 -1.558868 2 8 0 21.039182 13.895878 -2.677318 3 8 0 20.180488 13.510318 -0.183032 4 8 0 20.038559 15.805357 -1.234097 5 6 0 20.736538 16.765268 -2.032049 6 1 0 20.661097 16.508845 -3.093592 7 1 0 21.798985 16.771811 -1.760597 8 6 0 20.198568 18.169287 -1.785169 9 1 0 20.830847 18.866217 -2.352921 10 8 0 18.818259 18.306683 -2.278662 11 6 0 18.063693 19.112950 -1.404697 12 1 0 17.416610 19.781664 -1.975403 13 7 0 17.149044 18.214996 -0.596546 14 6 0 17.484768 16.926008 -0.332430 15 1 0 18.267032 16.396554 -0.860569 16 7 0 16.789870 16.425054 0.676650 17 6 0 15.920274 17.424707 1.074647 18 6 0 14.812080 17.389497 1.966999 19 8 0 14.339033 16.431974 2.587512 20 7 0 14.216062 18.671253 2.053212 21 1 0 13.471106 18.741893 2.738036 22 6 0 14.575634 19.771951 1.301043 23 7 0 13.922112 20.940453 1.563106 24 1 0 14.121559 21.690548 0.915242 25 1 0 12.988910 20.925415 1.948787 26 7 0 15.518844 19.748422 0.384264 27 6 0 16.158541 18.561301 0.301242 28 6 0 20.073946 18.624672 -0.327726 29 1 0 19.590189 17.820963 0.222338 30 6 0 19.061086 19.774021 -0.457200 31 1 0 18.635194 20.085695 0.497960 32 1 0 19.521006 20.641533 -0.944696 33 8 0 21.280246 18.914161 0.312160 34 78 0 17.436558 14.621250 1.433497 35 7 0 19.346989 15.342550 1.793169 36 7 0 15.435352 13.962434 1.234349 37 7 0 18.334158 12.753161 1.696595 38 1 0 17.742669 11.944564 1.506955 39 1 0 19.078669 12.811561 0.945312 40 1 0 18.780918 12.598641 2.601939 41 1 0 15.229200 13.059122 1.659832 42 1 0 14.874153 14.682050 1.720356 43 1 0 15.144347 13.922179 0.256518 44 1 0 19.508534 16.384876 1.878783 45 1 0 19.686395 14.983804 2.688335 46 1 0 19.955213 14.949228 1.053853 47 15 0 21.229982 18.757098 2.007481 48 8 0 22.606582 18.428605 2.462150 49 8 0 19.998991 17.919986 2.327791 50 8 0 20.787624 20.291771 2.413890 51 6 0 21.803849 21.292360 2.385945 52 1 0 22.077784 21.542567 1.352401 53 1 0 21.394168 22.182626 2.873846 54 1 0 22.698580 20.956200 2.918673 55 8 0 18.517630 13.914208 -2.011679 56 6 0 18.166431 14.240219 -3.358829 57 1 0 18.887469 13.814409 -4.062646 58 1 0 17.173778 13.818969 -3.544896 59 1 0 18.123607 15.328655 -3.501993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1020983 0.0939082 0.0684899 Leave Link 202 at Mon Dec 8 20:39:17 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4928.9423893358 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:39:17 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= 19306 NPrTT= 120500 LenC2= 16224 LenP2D= 54235. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.73D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:39:17 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:39:17 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.023386 -0.026561 0.056374 Rot= 1.000000 0.000585 -0.000299 -0.000391 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30995818097 Leave Link 401 at Mon Dec 8 20:39:19 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51853748198 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51853748198 IErMin= 1 ErrMin= 1.64D-03 ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-04 BMatP= 9.89D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.273 Goal= None Shift= 0.000 GapD= 1.273 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.80D-05 MaxDP=6.57D-03 OVMax= 8.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.80D-05 CP: 1.00D+00 E= -2465.52024481414 Delta-E= -0.001707332170 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52024481414 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 9.89D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.561D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.17D-03 DE=-1.71D-03 OVMax= 1.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.08D+00 E= -2465.52023961534 Delta-E= 0.000005198804 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.52024481414 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.72D-05 IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01 Coeff-Com: -0.472D-01 0.665D+00 0.383D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: -0.208D-01 0.610D+00 0.411D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.92D-04 DE= 5.20D-06 OVMax= 1.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.64D-06 CP: 1.00D+00 1.08D+00 3.49D-01 E= -2465.52026569192 Delta-E= -0.000026076576 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52026569192 IErMin= 4 ErrMin= 5.10D-05 ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.169D+00 0.225D+00 0.620D+00 Coeff: -0.139D-01 0.169D+00 0.225D+00 0.620D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=2.76D-04 DE=-2.61D-05 OVMax= 3.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.09D+00 4.74D-01 6.82D-01 E= -2465.52026710215 Delta-E= -0.000001410229 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52026710215 IErMin= 5 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.399D-01 0.109D+00 0.418D+00 0.437D+00 Coeff: -0.404D-02 0.399D-01 0.109D+00 0.418D+00 0.437D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.05D-04 DE=-1.41D-06 OVMax= 1.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.09D+00 4.66D-01 7.88D-01 5.30D-01 E= -2465.52026736805 Delta-E= -0.000000265906 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52026736805 IErMin= 6 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03-0.161D-02 0.276D-01 0.138D+00 0.220D+00 0.616D+00 Coeff: -0.361D-03-0.161D-02 0.276D-01 0.138D+00 0.220D+00 0.616D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=2.26D-05 DE=-2.66D-07 OVMax= 3.55D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.09D+00 4.70D-01 7.92D-01 5.89D-01 CP: 6.58D-01 E= -2465.52026737773 Delta-E= -0.000000009676 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52026737773 IErMin= 7 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.580D-02 0.551D-02 0.419D-01 0.918D-01 0.385D+00 Coeff-Com: 0.481D+00 Coeff: 0.211D-03-0.580D-02 0.551D-02 0.419D-01 0.918D-01 0.385D+00 Coeff: 0.481D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=7.65D-06 DE=-9.68D-09 OVMax= 1.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 1.00D+00 1.09D+00 4.70D-01 7.96D-01 5.86D-01 CP: 7.45D-01 5.94D-01 E= -2465.52026738003 Delta-E= -0.000000002299 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52026738003 IErMin= 8 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.336D-02 0.820D-03 0.126D-01 0.351D-01 0.174D+00 Coeff-Com: 0.289D+00 0.492D+00 Coeff: 0.156D-03-0.336D-02 0.820D-03 0.126D-01 0.351D-01 0.174D+00 Coeff: 0.289D+00 0.492D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=2.75D-06 DE=-2.30D-09 OVMax= 4.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.09D+00 4.70D-01 7.96D-01 5.91D-01 CP: 7.49D-01 6.75D-01 7.18D-01 E= -2465.52026738029 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.52026738029 IErMin= 9 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-04-0.847D-03-0.457D-03-0.182D-03 0.351D-02 0.291D-01 Coeff-Com: 0.736D-01 0.273D+00 0.622D+00 Coeff: 0.500D-04-0.847D-03-0.457D-03-0.182D-03 0.351D-02 0.291D-01 Coeff: 0.736D-01 0.273D+00 0.622D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.85D-06 DE=-2.58D-10 OVMax= 2.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.09D+00 4.70D-01 7.96D-01 5.92D-01 CP: 7.57D-01 6.89D-01 8.27D-01 8.66D-01 E= -2465.52026738038 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.52026738038 IErMin=10 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-05 0.687D-04-0.385D-03-0.214D-02-0.364D-02-0.112D-01 Coeff-Com: -0.427D-02 0.837D-01 0.366D+00 0.572D+00 Coeff: 0.356D-05 0.687D-04-0.385D-03-0.214D-02-0.364D-02-0.112D-01 Coeff: -0.427D-02 0.837D-01 0.366D+00 0.572D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=8.38D-07 DE=-9.19D-11 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -2465.52026738 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0386 KE= 2.373857438435D+03 PE=-1.562748756072D+04 EE= 5.859167465573D+03 Leave Link 502 at Mon Dec 8 20:39:51 2025, MaxMem= 4026531840 cpu: 759.1 elap: 31.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:39:51 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= 19306 NPrTT= 120500 LenC2= 16224 LenP2D= 54235. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:39:51 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:39:51 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:40:02 2025, MaxMem= 4026531840 cpu: 251.4 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.37609438D+00-2.63031584D-02 4.80132373D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000247370 -0.000735277 -0.000191835 2 8 -0.000018221 0.000019488 -0.000098335 3 8 -0.000477712 0.000254171 0.000395608 4 8 -0.000326181 0.000352258 0.000629369 5 6 0.000567123 0.000113696 -0.000627406 6 1 -0.000005066 0.000024062 0.000072069 7 1 -0.000082563 0.000000480 0.000084772 8 6 0.000374163 0.000404456 0.000637016 9 1 -0.000227738 -0.000104538 -0.000168495 10 8 -0.000306420 0.000061368 0.000205864 11 6 0.000084181 -0.000121778 -0.000753166 12 1 -0.000033081 -0.000029974 -0.000017512 13 7 0.000455674 -0.000117615 0.000692195 14 6 0.000110675 0.000347717 -0.000312187 15 1 0.000215455 0.000180799 -0.000081235 16 7 -0.000124145 -0.000415562 0.000539307 17 6 -0.000218667 0.000318347 -0.000446884 18 6 0.000074392 -0.000001288 0.000163582 19 8 0.000166042 -0.000614214 -0.000192242 20 7 0.000032433 0.000080023 0.000047347 21 1 -0.000065365 -0.000051770 -0.000053590 22 6 0.000047854 -0.000519345 -0.000139670 23 7 0.000172805 0.000362677 0.000202922 24 1 -0.000129244 0.000075040 -0.000146818 25 1 -0.000122062 -0.000006255 0.000033799 26 7 0.000071877 0.000029591 0.000168660 27 6 -0.000092338 -0.000002737 -0.000104222 28 6 -0.000352967 -0.000409988 -0.000601009 29 1 -0.000145159 -0.000144421 0.000080952 30 6 -0.000184329 0.000156837 0.000043240 31 1 0.000137813 -0.000094061 0.000012354 32 1 -0.000039297 0.000017585 -0.000027205 33 8 0.000324007 -0.000382893 0.000677460 34 78 0.000047283 0.000229732 -0.000563851 35 7 0.000016046 0.000144724 0.000468894 36 7 -0.000233413 0.000699555 0.000154510 37 7 0.000834841 -0.000105029 0.000594221 38 1 -0.000094928 0.000071853 -0.000108761 39 1 -0.000084395 0.000050233 -0.000192149 40 1 -0.000085951 -0.000217102 -0.000170640 41 1 -0.000016011 -0.000056891 0.000064242 42 1 -0.000077991 0.000106408 0.000043156 43 1 -0.000009872 0.000001691 0.000006292 44 1 -0.000086705 0.000181179 -0.000090750 45 1 -0.000097921 -0.000150707 -0.000075760 46 1 0.000143196 -0.000349383 -0.000358239 47 15 0.000050927 0.000490403 -0.000552347 48 8 0.000148683 -0.000079326 -0.000254150 49 8 -0.000477594 -0.000165056 0.000116595 50 8 0.000045452 0.000039121 0.000291784 51 6 -0.000273863 -0.000156958 0.000205287 52 1 0.000285676 0.000162920 -0.000091705 53 1 -0.000168259 -0.000048809 -0.000144273 54 1 0.000056492 0.000021503 -0.000073754 55 8 0.000015546 0.000004413 -0.000112135 56 6 -0.000131888 -0.000081303 0.000014832 57 1 0.000040354 0.000027097 0.000079814 58 1 -0.000002554 0.000010351 0.000028637 59 1 0.000025537 0.000122500 -0.000004454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834841 RMS 0.000267009 Leave Link 716 at Mon Dec 8 20:40:02 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002825472 RMS 0.000450278 Search for a local minimum. Step number 124 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45028D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 DE= -7.72D-05 DEPred=-6.73D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 2.8177D+00 2.7287D-01 Trust test= 1.15D+00 RLast= 9.10D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 ITU= 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00110 0.00141 0.00233 0.00256 0.00320 Eigenvalues --- 0.00384 0.00544 0.00652 0.00806 0.01022 Eigenvalues --- 0.01210 0.01302 0.01457 0.01568 0.01658 Eigenvalues --- 0.01735 0.01757 0.01914 0.02023 0.02083 Eigenvalues --- 0.02289 0.02400 0.02506 0.02699 0.02821 Eigenvalues --- 0.03076 0.03289 0.03372 0.03572 0.03632 Eigenvalues --- 0.03792 0.03889 0.04026 0.04365 0.04593 Eigenvalues --- 0.04884 0.05056 0.05234 0.05628 0.05945 Eigenvalues --- 0.06015 0.06179 0.06338 0.06651 0.06935 Eigenvalues --- 0.07067 0.07560 0.08001 0.08672 0.09240 Eigenvalues --- 0.09903 0.09922 0.10241 0.10441 0.10968 Eigenvalues --- 0.11444 0.11610 0.11954 0.12133 0.12392 Eigenvalues --- 0.12717 0.13336 0.14306 0.14369 0.14972 Eigenvalues --- 0.15152 0.15386 0.15605 0.15719 0.15740 Eigenvalues --- 0.15771 0.15906 0.15945 0.15991 0.16024 Eigenvalues --- 0.16087 0.16097 0.16179 0.16434 0.16489 Eigenvalues --- 0.16608 0.16916 0.16966 0.17435 0.17870 Eigenvalues --- 0.18275 0.19117 0.19598 0.19950 0.21136 Eigenvalues --- 0.21496 0.21926 0.22390 0.23008 0.23498 Eigenvalues --- 0.24122 0.24311 0.24442 0.24790 0.24965 Eigenvalues --- 0.25170 0.25688 0.26265 0.26618 0.27214 Eigenvalues --- 0.28256 0.28822 0.29467 0.29904 0.30766 Eigenvalues --- 0.31882 0.32777 0.33008 0.33376 0.33563 Eigenvalues --- 0.34156 0.34186 0.34296 0.34334 0.34343 Eigenvalues --- 0.34401 0.34446 0.34484 0.34579 0.34639 Eigenvalues --- 0.34785 0.35185 0.35523 0.35796 0.36149 Eigenvalues --- 0.36375 0.36941 0.37050 0.39654 0.40225 Eigenvalues --- 0.41330 0.42059 0.42632 0.42945 0.43273 Eigenvalues --- 0.43408 0.43467 0.43558 0.43756 0.43958 Eigenvalues --- 0.44224 0.44309 0.44651 0.45891 0.47135 Eigenvalues --- 0.47549 0.48173 0.49901 0.50823 0.52051 Eigenvalues --- 0.54704 0.56393 0.58261 0.60325 0.62830 Eigenvalues --- 0.65297 0.66806 0.66957 0.72251 0.78549 Eigenvalues --- 0.81002 0.94060 1.41751 1.91315 5.71852 Eigenvalues --- 16.84219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 RFO step: Lambda=-7.17980738D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -7.72D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4333629297D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.00D-03 Info= 0 Equed=N FErr= 2.65D-15 BErr= 2.38D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.19502 -0.19502 Iteration 1 RMS(Cart)= 0.01133627 RMS(Int)= 0.00017565 Iteration 2 RMS(Cart)= 0.00018476 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000213 ITry= 1 IFail=0 DXMaxC= 8.15D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81013 0.00006 -0.00001 -0.00001 -0.00002 2.81011 R2 2.87824 0.00022 -0.00009 0.00014 0.00005 2.87829 R3 3.17463 0.00034 -0.00008 0.00046 0.00037 3.17500 R4 3.13507 0.00004 0.00024 0.00014 0.00037 3.13544 R5 2.70259 0.00073 0.00015 0.00105 0.00120 2.70379 R6 2.06864 -0.00008 0.00002 -0.00016 -0.00015 2.06849 R7 2.07227 -0.00006 -0.00006 -0.00037 -0.00043 2.07184 R8 2.87935 -0.00020 0.00006 0.00050 0.00056 2.87992 R9 2.07684 -0.00011 0.00002 -0.00023 -0.00022 2.07662 R10 2.78224 0.00002 0.00002 0.00073 0.00075 2.78299 R11 2.89507 -0.00071 -0.00013 -0.00175 -0.00188 2.89319 R12 2.66126 -0.00039 0.00037 0.00062 0.00099 2.66226 R13 2.06283 0.00001 0.00001 0.00007 0.00008 2.06292 R14 2.86343 -0.00060 -0.00064 -0.00110 -0.00174 2.86169 R15 2.88427 -0.00023 0.00017 0.00016 0.00033 2.88460 R16 2.56610 -0.00066 0.00005 0.00008 0.00013 2.56624 R17 2.60963 0.00025 0.00012 0.00057 0.00069 2.61033 R18 2.04509 0.00011 -0.00004 -0.00001 -0.00005 2.04504 R19 2.50136 -0.00053 -0.00018 0.00029 0.00011 2.50147 R20 2.61432 -0.00032 0.00004 0.00003 0.00007 2.61439 R21 3.89335 -0.00053 -0.00032 -0.00158 -0.00190 3.89146 R22 2.68954 -0.00046 -0.00008 -0.00033 -0.00042 2.68913 R23 2.63667 0.00009 -0.00002 -0.00051 -0.00053 2.63615 R24 2.33415 0.00032 0.00010 0.00039 0.00049 2.33464 R25 2.67620 0.00006 -0.00005 -0.00025 -0.00030 2.67589 R26 1.91687 0.00001 -0.00000 0.00002 0.00001 1.91688 R27 2.60932 0.00027 0.00006 0.00030 0.00036 2.60968 R28 2.57805 0.00042 -0.00025 -0.00029 -0.00054 2.57751 R29 2.48604 0.00027 0.00008 0.00036 0.00044 2.48647 R30 1.91054 0.00012 -0.00007 0.00003 -0.00004 1.91050 R31 1.90838 0.00013 -0.00010 -0.00003 -0.00012 1.90826 R32 2.55313 -0.00007 -0.00005 -0.00018 -0.00023 2.55290 R33 2.05498 0.00021 -0.00009 -0.00005 -0.00014 2.05483 R34 2.90530 -0.00016 -0.00008 -0.00000 -0.00008 2.90522 R35 2.63779 0.00005 0.00024 0.00096 0.00120 2.63898 R36 2.06219 -0.00007 -0.00003 -0.00023 -0.00026 2.06193 R37 2.07160 0.00001 -0.00001 -0.00007 -0.00008 2.07153 R38 3.21881 -0.00051 -0.00071 -0.00321 -0.00393 3.21489 R39 3.91834 -0.00009 0.00017 -0.00082 -0.00065 3.91769 R40 3.99914 0.00006 -0.00011 0.00027 0.00016 3.99930 R41 3.94797 0.00044 0.00010 0.00208 0.00218 3.95015 R42 1.99978 0.00016 0.00008 0.00046 0.00054 2.00032 R43 1.93198 -0.00005 -0.00003 -0.00007 -0.00010 1.93188 R44 1.95587 0.00047 -0.00010 0.00108 0.00099 1.95685 R45 1.92669 0.00008 0.00002 0.00016 0.00018 1.92687 R46 1.95383 0.00014 0.00010 0.00060 0.00069 1.95452 R47 1.92943 -0.00000 0.00001 -0.00003 -0.00002 1.92940 R48 1.92683 0.00002 0.00001 0.00006 0.00007 1.92690 R49 2.00180 0.00008 0.00020 0.00013 0.00033 2.00213 R50 1.93004 -0.00016 -0.00004 -0.00034 -0.00038 1.92965 R51 2.80906 0.00008 0.00020 -0.00007 0.00012 2.80919 R52 2.87754 0.00050 0.00024 0.00102 0.00126 2.87880 R53 3.11436 0.00008 0.00009 0.00149 0.00158 3.11595 R54 2.69554 -0.00008 -0.00010 -0.00068 -0.00078 2.69476 R55 2.07514 0.00019 0.00007 0.00057 0.00064 2.07578 R56 2.06876 -0.00004 -0.00003 -0.00011 -0.00014 2.06863 R57 2.06780 0.00000 -0.00001 0.00011 0.00011 2.06791 R58 2.70200 -0.00008 -0.00004 -0.00020 -0.00025 2.70175 R59 2.06713 -0.00004 0.00001 0.00000 0.00001 2.06714 R60 2.06788 -0.00001 -0.00001 -0.00009 -0.00010 2.06778 R61 2.07614 0.00012 0.00002 0.00036 0.00038 2.07652 A1 2.17576 0.00050 0.00012 0.00053 0.00065 2.17641 A2 1.91728 0.00027 -0.00001 0.00025 0.00024 1.91752 A3 1.95251 0.00003 -0.00007 0.00051 0.00045 1.95296 A4 1.81757 -0.00046 -0.00002 -0.00056 -0.00058 1.81698 A5 1.81055 -0.00022 -0.00017 -0.00055 -0.00072 1.80983 A6 1.73657 -0.00034 0.00017 -0.00048 -0.00031 1.73626 A7 2.13402 0.00205 0.00014 -0.00012 0.00002 2.13404 A8 1.92858 0.00090 -0.00003 0.00036 0.00033 1.92891 A9 1.91637 0.00084 0.00004 0.00006 0.00009 1.91647 A10 1.93453 -0.00283 -0.00003 -0.00232 -0.00235 1.93217 A11 1.88411 -0.00021 0.00010 0.00099 0.00108 1.88520 A12 1.92692 0.00075 -0.00036 -0.00003 -0.00039 1.92653 A13 1.87179 0.00062 0.00030 0.00105 0.00135 1.87315 A14 1.87288 0.00073 -0.00001 0.00078 0.00077 1.87365 A15 1.94195 -0.00008 -0.00022 -0.00031 -0.00052 1.94143 A16 2.04515 -0.00120 0.00036 -0.00079 -0.00043 2.04472 A17 1.88287 -0.00002 0.00008 -0.00073 -0.00065 1.88222 A18 1.92811 0.00039 -0.00002 0.00252 0.00250 1.93061 A19 1.78735 0.00021 -0.00021 -0.00158 -0.00179 1.78557 A20 1.92596 -0.00063 0.00007 0.00020 0.00026 1.92622 A21 1.92185 0.00020 -0.00007 0.00000 -0.00006 1.92179 A22 1.89139 -0.00143 -0.00009 -0.00027 -0.00036 1.89103 A23 1.85781 0.00073 -0.00020 -0.00025 -0.00045 1.85736 A24 1.85881 0.00113 0.00044 0.00080 0.00124 1.86005 A25 2.03375 -0.00017 0.00003 -0.00003 -0.00000 2.03375 A26 1.89656 -0.00063 -0.00012 -0.00029 -0.00041 1.89616 A27 2.11416 -0.00253 -0.00047 -0.00103 -0.00150 2.11266 A28 2.25374 0.00225 0.00054 0.00005 0.00059 2.25433 A29 1.86390 0.00028 -0.00003 -0.00010 -0.00013 1.86377 A30 2.15099 -0.00033 -0.00006 -0.00093 -0.00099 2.15000 A31 1.95814 0.00018 0.00004 0.00018 0.00022 1.95836 A32 2.17287 0.00015 0.00003 0.00062 0.00065 2.17352 A33 1.85025 -0.00014 0.00001 -0.00050 -0.00049 1.84976 A34 2.03377 -0.00030 0.00024 0.00090 0.00114 2.03491 A35 2.38075 0.00044 -0.00003 -0.00015 -0.00019 2.38056 A36 2.28092 -0.00093 -0.00014 -0.00133 -0.00147 2.27945 A37 1.89844 0.00035 0.00003 0.00061 0.00064 1.89908 A38 2.09516 0.00057 0.00012 0.00094 0.00106 2.09622 A39 2.25539 -0.00054 -0.00005 -0.00064 -0.00069 2.25470 A40 1.92141 -0.00023 -0.00001 -0.00006 -0.00007 1.92135 A41 2.10582 0.00077 0.00006 0.00066 0.00072 2.10654 A42 1.99678 0.00003 0.00003 0.00029 0.00032 1.99709 A43 2.18796 -0.00012 -0.00007 -0.00054 -0.00061 2.18735 A44 2.09844 0.00009 0.00005 0.00026 0.00030 2.09874 A45 2.04136 -0.00003 0.00004 0.00019 0.00023 2.04159 A46 2.15563 0.00018 0.00003 0.00027 0.00030 2.15594 A47 2.08591 -0.00015 -0.00007 -0.00047 -0.00054 2.08538 A48 2.00190 0.00005 0.00029 0.00108 0.00136 2.00326 A49 2.09818 -0.00006 0.00046 0.00115 0.00159 2.09978 A50 2.02425 -0.00006 0.00050 0.00115 0.00163 2.02589 A51 1.98014 -0.00017 0.00000 0.00017 0.00017 1.98031 A52 1.85310 -0.00067 -0.00006 -0.00029 -0.00035 1.85275 A53 2.21417 0.00092 0.00015 0.00108 0.00123 2.21540 A54 2.21535 -0.00024 -0.00009 -0.00078 -0.00087 2.21448 A55 1.87309 -0.00023 -0.00002 -0.00018 -0.00020 1.87288 A56 1.76776 0.00031 -0.00002 0.00040 0.00038 1.76814 A57 2.01247 0.00018 0.00019 0.00121 0.00140 2.01387 A58 1.87764 -0.00022 0.00012 0.00022 0.00034 1.87798 A59 1.88162 0.00000 -0.00039 -0.00062 -0.00101 1.88061 A60 2.04081 -0.00008 0.00014 -0.00097 -0.00084 2.03998 A61 1.73047 -0.00054 0.00001 -0.00070 -0.00070 1.72978 A62 1.99548 0.00033 -0.00010 0.00061 0.00051 1.99598 A63 1.91862 0.00004 0.00020 0.00033 0.00053 1.91915 A64 1.97896 -0.00037 -0.00020 -0.00095 -0.00115 1.97781 A65 1.93120 0.00065 0.00008 0.00029 0.00037 1.93157 A66 1.90388 -0.00009 0.00002 0.00037 0.00039 1.90426 A67 1.99505 -0.00056 0.00048 0.00063 0.00111 1.99616 A68 1.61917 0.00067 -0.00006 -0.00024 -0.00030 1.61887 A69 1.51193 -0.00115 -0.00026 -0.00165 -0.00191 1.51002 A70 1.46395 -0.00058 0.00006 -0.00004 0.00003 1.46397 A71 1.71102 0.00112 0.00029 0.00297 0.00326 1.71428 A72 2.09130 -0.00005 -0.00074 -0.00308 -0.00383 2.08748 A73 1.91313 -0.00014 0.00031 -0.00070 -0.00039 1.91274 A74 1.86016 -0.00023 0.00003 -0.00059 -0.00056 1.85960 A75 1.79682 0.00019 0.00039 0.00158 0.00196 1.79879 A76 1.92025 0.00019 -0.00024 0.00247 0.00223 1.92248 A77 1.87235 0.00005 0.00040 0.00071 0.00111 1.87346 A78 2.01280 -0.00004 -0.00002 -0.00093 -0.00095 2.01184 A79 1.82592 0.00003 0.00005 -0.00023 -0.00018 1.82574 A80 1.95187 0.00001 -0.00001 0.00140 0.00140 1.95327 A81 1.88676 0.00002 0.00021 0.00011 0.00032 1.88708 A82 1.88295 -0.00004 -0.00010 -0.00029 -0.00039 1.88256 A83 1.89961 0.00003 -0.00013 -0.00005 -0.00018 1.89943 A84 2.02244 -0.00026 -0.00024 -0.00261 -0.00285 2.01959 A85 1.73489 -0.00020 -0.00038 -0.00106 -0.00145 1.73343 A86 2.02067 0.00039 0.00037 0.00304 0.00341 2.02408 A87 1.89602 0.00006 -0.00034 -0.00121 -0.00156 1.89447 A88 1.87406 -0.00006 0.00009 0.00032 0.00041 1.87448 A89 1.90666 0.00006 0.00047 0.00140 0.00187 1.90853 A90 1.87285 -0.00045 0.00049 -0.00090 -0.00041 1.87244 A91 1.85867 -0.00002 -0.00017 -0.00039 -0.00056 1.85811 A92 1.73909 0.00045 0.00045 0.00235 0.00279 1.74188 A93 2.16859 0.00015 -0.00056 0.00122 0.00066 2.16925 A94 1.95943 0.00026 -0.00037 0.00016 -0.00021 1.95922 A95 1.81632 -0.00030 0.00038 -0.00209 -0.00171 1.81461 A96 2.04559 0.00052 0.00043 0.00076 0.00119 2.04678 A97 1.93477 0.00040 0.00028 0.00277 0.00305 1.93782 A98 1.87036 -0.00029 -0.00017 -0.00158 -0.00175 1.86861 A99 1.93639 0.00007 0.00001 0.00042 0.00043 1.93681 A100 1.90449 -0.00010 -0.00015 -0.00102 -0.00116 1.90332 A101 1.90101 -0.00021 -0.00021 -0.00190 -0.00212 1.89889 A102 1.91649 0.00013 0.00025 0.00133 0.00158 1.91807 A103 2.04560 0.00007 0.00011 0.00019 0.00030 2.04590 A104 1.93430 -0.00010 -0.00003 -0.00026 -0.00029 1.93400 A105 1.87051 0.00001 -0.00007 -0.00026 -0.00033 1.87017 A106 1.93717 -0.00002 0.00013 0.00034 0.00046 1.93764 A107 1.91632 0.00008 0.00006 0.00047 0.00053 1.91685 A108 1.90445 0.00001 -0.00007 -0.00038 -0.00045 1.90401 A109 1.90061 0.00003 -0.00001 0.00011 0.00010 1.90071 A110 3.22296 -0.00003 0.00003 0.00132 0.00135 3.22430 A111 3.17497 0.00054 0.00035 0.00293 0.00329 3.17826 A112 2.88363 -0.00010 -0.00010 -0.00034 -0.00044 2.88319 A113 3.05659 -0.00013 -0.00003 -0.00352 -0.00356 3.05303 D1 0.08343 0.00016 0.00093 -0.00130 -0.00037 0.08307 D2 2.45015 0.00065 0.00106 -0.00086 0.00020 2.45035 D3 -1.96757 0.00020 0.00093 -0.00174 -0.00081 -1.96838 D4 -0.59668 0.00004 -0.00140 -0.00911 -0.01051 -0.60719 D5 -2.98435 -0.00047 -0.00136 -0.00976 -0.01112 -2.99547 D6 1.42768 0.00017 -0.00135 -0.00888 -0.01023 1.41746 D7 0.70765 0.00043 -0.00157 0.00090 -0.00068 0.70697 D8 -1.36875 -0.00039 -0.00169 -0.00058 -0.00228 -1.37103 D9 2.84958 0.00006 -0.00207 -0.00049 -0.00256 2.84701 D10 3.05363 0.00001 0.00045 0.00302 0.00347 3.05710 D11 -1.17357 0.00039 0.00042 0.00244 0.00286 -1.17072 D12 0.87411 -0.00024 0.00023 -0.00045 -0.00022 0.87389 D13 -1.08665 -0.00026 0.00014 0.00186 0.00201 -1.08465 D14 0.96933 0.00011 0.00011 0.00128 0.00139 0.97072 D15 3.01701 -0.00051 -0.00008 -0.00161 -0.00169 3.01533 D16 0.96191 0.00024 0.00024 0.00364 0.00388 0.96579 D17 3.01789 0.00062 0.00020 0.00306 0.00326 3.02116 D18 -1.21760 -0.00001 0.00001 0.00017 0.00018 -1.21742 D19 2.48328 -0.00139 0.00105 0.00282 0.00387 2.48715 D20 -1.74998 -0.00055 0.00096 0.00315 0.00411 -1.74586 D21 0.28454 -0.00002 0.00087 0.00496 0.00582 0.29036 D22 -0.82223 0.00036 -0.00038 -0.00177 -0.00215 -0.82438 D23 -2.78809 0.00054 -0.00051 -0.00211 -0.00262 -2.79070 D24 1.27427 0.00031 -0.00078 -0.00192 -0.00270 1.27157 D25 -2.97380 -0.00004 -0.00063 -0.00439 -0.00502 -2.97882 D26 1.34353 0.00015 -0.00076 -0.00473 -0.00549 1.33804 D27 -0.87730 -0.00009 -0.00103 -0.00454 -0.00557 -0.88287 D28 1.30767 -0.00029 -0.00060 -0.00379 -0.00439 1.30328 D29 -0.65819 -0.00010 -0.00073 -0.00413 -0.00485 -0.66304 D30 -2.87901 -0.00034 -0.00100 -0.00394 -0.00494 -2.88395 D31 2.43316 0.00049 -0.00088 -0.00421 -0.00509 2.42807 D32 -1.82324 0.00114 -0.00044 -0.00340 -0.00384 -1.82709 D33 0.21388 0.00007 -0.00073 -0.00401 -0.00473 0.20915 D34 0.48638 -0.00038 -0.00050 -0.00132 -0.00182 0.48456 D35 -3.04094 -0.00040 -0.00036 -0.00528 -0.00565 -3.04659 D36 2.55360 -0.00028 -0.00040 -0.00102 -0.00142 2.55219 D37 -0.97372 -0.00030 -0.00026 -0.00498 -0.00524 -0.97896 D38 -1.52561 -0.00015 -0.00015 -0.00073 -0.00088 -1.52649 D39 1.23026 -0.00017 -0.00001 -0.00469 -0.00471 1.22555 D40 -0.61436 0.00009 0.00026 0.00165 0.00191 -0.61245 D41 -2.72506 0.00072 0.00054 0.00294 0.00348 -2.72158 D42 1.41018 0.00057 0.00043 0.00175 0.00218 1.41237 D43 -2.76520 -0.00063 0.00050 0.00186 0.00236 -2.76284 D44 1.40728 0.00000 0.00077 0.00315 0.00392 1.41121 D45 -0.74066 -0.00015 0.00066 0.00197 0.00263 -0.73803 D46 1.41931 -0.00151 -0.00001 0.00106 0.00105 1.42036 D47 -0.69139 -0.00087 0.00027 0.00234 0.00261 -0.68878 D48 -2.83933 -0.00103 0.00015 0.00116 0.00132 -2.83801 D49 -0.26926 0.00043 -0.00015 -0.00113 -0.00128 -0.27054 D50 2.82215 0.00040 0.00022 -0.00393 -0.00370 2.81845 D51 -3.10107 -0.00011 -0.00040 0.00197 0.00157 -3.09950 D52 -0.00966 -0.00015 -0.00003 -0.00082 -0.00085 -0.01051 D53 -2.81511 0.00071 -0.00014 0.00304 0.00290 -2.81220 D54 0.36064 0.00058 -0.00003 0.00278 0.00276 0.36340 D55 -0.01659 0.00012 -0.00011 -0.00066 -0.00078 -0.01737 D56 -3.12403 -0.00001 -0.00001 -0.00091 -0.00092 -3.12495 D57 0.03185 0.00011 0.00016 0.00195 0.00211 0.03395 D58 -2.93855 0.00005 -0.00082 0.00087 0.00005 -2.93850 D59 3.12251 0.00006 0.00054 -0.00094 -0.00041 3.12210 D60 0.15212 0.00000 -0.00044 -0.00202 -0.00247 0.14965 D61 2.95555 -0.00002 -0.00016 -0.00037 -0.00053 2.95502 D62 -0.04159 -0.00005 -0.00023 -0.00233 -0.00256 -0.04416 D63 -0.40894 -0.00008 0.00116 0.00118 0.00234 -0.40661 D64 2.87710 -0.00010 0.00109 -0.00077 0.00031 2.87740 D65 0.97066 -0.00031 0.00005 0.00198 0.00203 0.97269 D66 -2.26117 -0.00057 -0.00007 -0.00216 -0.00223 -2.26339 D67 -1.93115 -0.00028 -0.00134 0.00045 -0.00089 -1.93205 D68 1.12020 -0.00054 -0.00146 -0.00369 -0.00515 1.11505 D69 -1.95416 -0.00002 0.00111 0.00572 0.00682 -1.94733 D70 0.00228 -0.00014 0.00041 0.00288 0.00329 0.00557 D71 1.99502 -0.00005 0.00086 0.00478 0.00564 2.00066 D72 1.38346 -0.00015 -0.00057 0.00431 0.00374 1.38720 D73 -2.94329 -0.00026 -0.00127 0.00147 0.00020 -2.94308 D74 -0.95054 -0.00018 -0.00082 0.00337 0.00255 -0.94799 D75 -0.03003 -0.00014 -0.00035 -0.00343 -0.00378 -0.03381 D76 -3.13526 -0.00010 -0.00025 -0.00215 -0.00240 -3.13765 D77 2.95346 -0.00015 -0.00028 -0.00134 -0.00162 2.95185 D78 -0.15176 -0.00011 -0.00018 -0.00006 -0.00024 -0.15200 D79 0.03606 -0.00005 0.00021 0.00186 0.00207 0.03814 D80 -3.13971 0.00011 0.00011 0.00216 0.00227 -3.13744 D81 -2.97910 0.00007 0.00017 0.00036 0.00054 -2.97856 D82 0.12831 0.00023 0.00007 0.00066 0.00074 0.12904 D83 -3.04788 -0.00005 -0.00051 -0.00325 -0.00375 -3.05164 D84 0.09000 -0.00006 0.00020 -0.00045 -0.00025 0.08975 D85 0.12646 0.00002 -0.00042 -0.00206 -0.00248 0.12398 D86 -3.01885 0.00001 0.00029 0.00074 0.00103 -3.01782 D87 -3.09607 0.00008 -0.00026 0.00040 0.00013 -3.09593 D88 0.01997 0.00006 -0.00012 0.00019 0.00007 0.02005 D89 0.04161 0.00007 0.00048 0.00335 0.00383 0.04544 D90 -3.12553 0.00005 0.00063 0.00314 0.00377 -3.12176 D91 -3.00672 0.00012 -0.00072 0.00047 -0.00025 -3.00696 D92 -0.46413 -0.00001 0.00155 0.00656 0.00811 -0.45601 D93 0.15936 0.00013 -0.00086 0.00066 -0.00020 0.15916 D94 2.70195 0.00001 0.00141 0.00675 0.00816 2.71011 D95 -0.06347 0.00006 -0.00002 0.00042 0.00041 -0.06306 D96 3.05195 0.00004 0.00013 0.00022 0.00036 3.05231 D97 3.09069 -0.00002 -0.00009 -0.00050 -0.00059 3.09010 D98 -0.00986 -0.00018 0.00004 -0.00083 -0.00078 -0.01065 D99 0.76673 -0.00021 0.00040 0.00216 0.00256 0.76930 D100 2.88946 -0.00032 0.00019 0.00203 0.00222 2.89168 D101 -1.24816 -0.00022 0.00014 0.00204 0.00218 -1.24598 D102 -1.19568 -0.00001 0.00039 0.00212 0.00251 -1.19317 D103 0.92705 -0.00012 0.00018 0.00199 0.00217 0.92922 D104 3.07262 -0.00002 0.00013 0.00200 0.00212 3.07474 D105 2.96892 0.00022 0.00071 0.00343 0.00414 2.97306 D106 -1.19154 0.00011 0.00050 0.00329 0.00380 -1.18774 D107 0.95403 0.00021 0.00045 0.00330 0.00375 0.95778 D108 -2.70295 0.00016 0.00411 -0.01166 -0.00756 -2.71051 D109 -0.61113 -0.00002 0.00391 -0.01157 -0.00766 -0.61878 D110 1.50537 -0.00036 0.00386 -0.01244 -0.00858 1.49680 D111 2.66278 -0.00013 -0.00680 0.00986 0.00306 2.66584 D112 0.30664 0.00002 -0.00632 0.00925 0.00293 0.30957 D113 -1.57665 0.00019 -0.00685 0.01074 0.00390 -1.57275 D114 0.36726 -0.00003 -0.00024 0.00100 0.00077 0.36803 D115 2.43702 0.00008 0.00002 0.00034 0.00035 2.43738 D116 -1.82525 -0.00006 0.00066 0.00050 0.00115 -1.82409 D117 -3.03794 -0.00013 -0.00034 0.00038 0.00005 -3.03789 D118 -0.96818 -0.00002 -0.00008 -0.00028 -0.00036 -0.96854 D119 1.05274 -0.00015 0.00055 -0.00012 0.00044 1.05317 D120 -2.56504 0.00005 -0.00193 0.00341 0.00148 -2.56356 D121 -0.52180 0.00002 -0.00166 0.00179 0.00013 -0.52167 D122 1.52722 -0.00006 -0.00192 0.00162 -0.00031 1.52691 D123 -0.53079 0.00007 -0.00170 0.00137 -0.00032 -0.53112 D124 1.51244 0.00004 -0.00143 -0.00024 -0.00166 1.51078 D125 -2.72172 -0.00004 -0.00169 -0.00042 -0.00210 -2.72383 D126 1.50110 0.00009 -0.00094 0.00239 0.00145 1.50255 D127 -2.73885 0.00006 -0.00067 0.00077 0.00011 -2.73875 D128 -0.68983 -0.00003 -0.00093 0.00060 -0.00033 -0.69016 D129 -2.98080 -0.00010 -0.00171 0.00048 -0.00124 -2.98203 D130 -0.91084 -0.00008 -0.00143 -0.00006 -0.00149 -0.91233 D131 1.14248 -0.00002 -0.00156 0.00045 -0.00111 1.14137 D132 0.41876 -0.00000 -0.00161 0.00082 -0.00079 0.41797 D133 2.48872 0.00002 -0.00133 0.00028 -0.00105 2.48767 D134 -1.74115 0.00008 -0.00146 0.00079 -0.00067 -1.74182 D135 -3.03121 0.00013 0.00107 0.00408 0.00514 -3.02607 D136 -1.00449 -0.00003 0.00033 0.00088 0.00120 -1.00329 D137 1.03412 0.00009 0.00081 0.00318 0.00399 1.03811 D138 0.19539 0.00026 0.00110 0.00760 0.00870 0.20409 D139 2.22210 0.00010 0.00036 0.00440 0.00476 2.22686 D140 -2.02247 0.00022 0.00084 0.00670 0.00755 -2.01492 D141 -1.36197 0.00000 -0.00313 -0.00332 -0.00645 -1.36842 D142 0.61557 -0.00018 -0.00247 -0.00307 -0.00554 0.61003 D143 3.00408 -0.00004 -0.00320 -0.00311 -0.00631 2.99777 D144 1.26574 -0.00008 -0.00112 -0.03376 -0.03488 1.23086 D145 -2.94087 -0.00015 -0.00124 -0.03439 -0.03563 -2.97650 D146 -0.84881 -0.00013 -0.00104 -0.03351 -0.03455 -0.88336 D147 0.83749 -0.00004 0.00137 0.00750 0.00888 0.84637 D148 2.92823 0.00000 0.00138 0.00776 0.00915 2.93737 D149 -1.28164 0.00003 0.00140 0.00793 0.00933 -1.27231 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.081520 0.001800 NO RMS Displacement 0.011344 0.001200 NO Predicted change in Energy=-3.611782D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:40:02 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.096993 14.154504 -1.561824 2 8 0 21.040993 13.890874 -2.680157 3 8 0 20.180675 13.507171 -0.185645 4 8 0 20.042807 15.802003 -1.236756 5 6 0 20.742834 16.761516 -2.034530 6 1 0 20.668343 16.505327 -3.096117 7 1 0 21.804530 16.768247 -1.761060 8 6 0 20.201811 18.164732 -1.787930 9 1 0 20.831209 18.863294 -2.356654 10 8 0 18.820492 18.298109 -2.280878 11 6 0 18.065023 19.107348 -1.409596 12 1 0 17.420291 19.776163 -1.982922 13 7 0 17.149154 18.212153 -0.601488 14 6 0 17.484493 16.923070 -0.336991 15 1 0 18.266003 16.393748 -0.866323 16 7 0 16.792720 16.423764 0.675124 17 6 0 15.923731 17.424081 1.072904 18 6 0 14.818027 17.388480 1.967974 19 8 0 14.346149 16.429670 2.587906 20 7 0 14.222541 18.670153 2.056449 21 1 0 13.477014 18.739941 2.740746 22 6 0 14.581197 19.770980 1.303681 23 7 0 13.929410 20.939761 1.567325 24 1 0 14.127364 21.690651 0.919960 25 1 0 12.999842 20.927138 1.961602 26 7 0 15.522417 19.747467 0.384527 27 6 0 16.161108 18.560125 0.298922 28 6 0 20.073625 18.618172 -0.331234 29 1 0 19.588190 17.813923 0.216408 30 6 0 19.062072 19.768521 -0.461527 31 1 0 18.636434 20.079703 0.493750 32 1 0 19.522928 20.635762 -0.948528 33 8 0 21.277959 18.906433 0.314266 34 78 0 17.438502 14.621132 1.432802 35 7 0 19.349488 15.341662 1.789074 36 7 0 15.433637 13.970255 1.243678 37 7 0 18.336138 12.751731 1.695622 38 1 0 17.743157 11.945092 1.502134 39 1 0 19.079943 12.811314 0.943485 40 1 0 18.781913 12.592976 2.600489 41 1 0 15.226734 13.068006 1.671276 42 1 0 14.877647 14.692797 1.732106 43 1 0 15.136613 13.929753 0.267681 44 1 0 19.507711 16.384896 1.873341 45 1 0 19.689628 14.983334 2.684069 46 1 0 19.956159 14.947556 1.048170 47 15 0 21.219380 18.759122 2.008109 48 8 0 22.593743 18.432131 2.470772 49 8 0 19.985359 17.924502 2.326432 50 8 0 20.774779 20.295676 2.408315 51 6 0 21.791184 21.295716 2.390028 52 1 0 22.103348 21.521698 1.361393 53 1 0 21.362945 22.197215 2.839708 54 1 0 22.667121 20.974367 2.961812 55 8 0 18.518993 13.913152 -2.014178 56 6 0 18.164510 14.251949 -3.357167 57 1 0 18.879755 13.826401 -4.067033 58 1 0 17.168074 13.839234 -3.541822 59 1 0 18.129058 15.341863 -3.492426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022223 0.0939739 0.0685682 Leave Link 202 at Mon Dec 8 20:40:02 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4930.4753418720 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:40:02 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= 19306 NPrTT= 120500 LenC2= 16226 LenP2D= 54259. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.72D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:40:02 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:40:03 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.009277 -0.011277 -0.000429 Rot= 1.000000 0.000085 0.000068 -0.000140 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30976961484 Leave Link 401 at Mon Dec 8 20:40:04 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.51967935513 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.51967935513 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.268 Goal= None Shift= 0.000 GapD= 1.268 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.53D-05 MaxDP=4.52D-03 OVMax= 5.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.53D-05 CP: 1.00D+00 E= -2465.52030112735 Delta-E= -0.000621772215 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52030112735 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-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= 0.142 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.76D-04 DE=-6.22D-04 OVMax= 1.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.09D+00 E= -2465.52030001636 Delta-E= 0.000001110991 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.52030112735 IErMin= 3 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 5.56D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: -0.496D-01 0.684D+00 0.366D+00 Coeff-En: 0.000D+00 0.541D+00 0.459D+00 Coeff: -0.232D-01 0.608D+00 0.416D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=7.00D-04 DE= 1.11D-06 OVMax= 9.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 1.10D+00 3.34D-01 E= -2465.52030901417 Delta-E= -0.000008997808 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52030901417 IErMin= 4 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.177D+00 0.266D+00 0.572D+00 Coeff: -0.156D-01 0.177D+00 0.266D+00 0.572D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=2.34D-04 DE=-9.00D-06 OVMax= 3.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.11D+00 4.91D-01 6.39D-01 E= -2465.52031011175 Delta-E= -0.000001097588 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52031011175 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.331D-01 0.126D+00 0.363D+00 0.482D+00 Coeff: -0.416D-02 0.331D-01 0.126D+00 0.363D+00 0.482D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=4.83D-05 DE=-1.10D-06 OVMax= 8.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.11D+00 4.88D-01 7.20D-01 6.22D-01 E= -2465.52031019715 Delta-E= -0.000000085394 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52031019715 IErMin= 6 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-03-0.374D-02 0.390D-01 0.138D+00 0.282D+00 0.545D+00 Coeff: -0.432D-03-0.374D-02 0.390D-01 0.138D+00 0.282D+00 0.545D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=1.30D-05 DE=-8.54D-08 OVMax= 2.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.11D+00 4.94D-01 7.28D-01 6.48D-01 CP: 5.94D-01 E= -2465.52031020467 Delta-E= -0.000000007523 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52031020467 IErMin= 7 ErrMin= 7.46D-07 ErrMax= 7.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.578D-02 0.105D-01 0.453D-01 0.119D+00 0.323D+00 Coeff-Com: 0.508D+00 Coeff: 0.160D-03-0.578D-02 0.105D-01 0.453D-01 0.119D+00 0.323D+00 Coeff: 0.508D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=4.10D-06 DE=-7.52D-09 OVMax= 1.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.11D+00 4.94D-01 7.31D-01 6.56D-01 CP: 6.57D-01 6.77D-01 E= -2465.52031020550 Delta-E= -0.000000000830 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52031020550 IErMin= 8 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.315D-02 0.259D-02 0.138D-01 0.444D-01 0.141D+00 Coeff-Com: 0.304D+00 0.498D+00 Coeff: 0.138D-03-0.315D-02 0.259D-02 0.138D-01 0.444D-01 0.141D+00 Coeff: 0.304D+00 0.498D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.46D-06 DE=-8.30D-10 OVMax= 3.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.11D+00 4.94D-01 7.31D-01 6.62D-01 CP: 6.67D-01 7.36D-01 7.35D-01 E= -2465.52031020577 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.52031020577 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-04-0.803D-03-0.301D-03 0.124D-03 0.455D-02 0.241D-01 Coeff-Com: 0.835D-01 0.276D+00 0.613D+00 Coeff: 0.507D-04-0.803D-03-0.301D-03 0.124D-03 0.455D-02 0.241D-01 Coeff: 0.835D-01 0.276D+00 0.613D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.63D-06 DE=-2.66D-10 OVMax= 1.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 1.11D+00 4.94D-01 7.31D-01 6.63D-01 CP: 6.73D-01 7.56D-01 8.47D-01 8.95D-01 E= -2465.52031020568 Delta-E= 0.000000000090 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.52031020577 IErMin=10 ErrMin= 3.57D-08 ErrMax= 3.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-05 0.193D-03-0.726D-03-0.287D-02-0.675D-02-0.156D-01 Coeff-Com: -0.144D-01 0.602D-01 0.373D+00 0.607D+00 Coeff: 0.151D-05 0.193D-03-0.726D-03-0.287D-02-0.675D-02-0.156D-01 Coeff: -0.144D-01 0.602D-01 0.373D+00 0.607D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=9.01D-07 DE= 9.00D-11 OVMax= 8.90D-07 SCF Done: E(RB3LYP) = -2465.52031021 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0386 KE= 2.373853382502D+03 PE=-1.563054984273D+04 EE= 5.860700808153D+03 Leave Link 502 at Mon Dec 8 20:40:36 2025, MaxMem= 4026531840 cpu: 755.2 elap: 31.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:40:36 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= 19306 NPrTT= 120500 LenC2= 16226 LenP2D= 54259. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:40:36 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:40:36 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:40:47 2025, MaxMem= 4026531840 cpu: 251.8 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.36620508D+00 3.42145846D-03 4.84214657D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000025180 -0.000624883 -0.000135323 2 8 -0.000029841 0.000031419 -0.000070051 3 8 -0.000341411 0.000196111 0.000297937 4 8 -0.000110411 0.000432011 0.000295867 5 6 -0.000146577 0.000050735 -0.000325543 6 1 0.000048345 -0.000069574 0.000066546 7 1 0.000017812 0.000053084 0.000088779 8 6 0.000235063 0.000135709 0.000368146 9 1 -0.000103619 -0.000042997 -0.000059319 10 8 -0.000285463 0.000182008 0.000047603 11 6 0.000389785 0.000056506 -0.000841240 12 1 -0.000047165 -0.000062916 -0.000000381 13 7 0.000161162 -0.000228337 0.000871656 14 6 0.000295768 0.000253479 -0.000082144 15 1 0.000163894 0.000096022 -0.000030659 16 7 -0.000256949 -0.000155793 0.000033530 17 6 -0.000020803 -0.000043706 -0.000092735 18 6 0.000030608 0.000074443 0.000036758 19 8 0.000081197 -0.000256416 -0.000047691 20 7 0.000017296 0.000009936 -0.000026726 21 1 -0.000035448 -0.000025402 -0.000028327 22 6 0.000175271 -0.000463415 -0.000187337 23 7 0.000150209 0.000357079 0.000236961 24 1 -0.000143044 0.000040499 -0.000122753 25 1 -0.000110510 0.000002073 -0.000000785 26 7 -0.000032363 0.000023486 0.000153239 27 6 -0.000073124 -0.000036815 -0.000208625 28 6 0.000058917 0.000028696 0.000019978 29 1 -0.000167415 -0.000122558 0.000056604 30 6 -0.000201255 0.000001883 -0.000009614 31 1 0.000053370 -0.000019085 0.000018189 32 1 -0.000016726 0.000015366 -0.000016581 33 8 0.000251011 -0.000078511 -0.000127949 34 78 -0.000001139 0.000155795 -0.000203332 35 7 0.000120401 0.000124787 -0.000091330 36 7 -0.000186237 0.000214782 0.000092049 37 7 0.000409034 -0.000013217 0.000100836 38 1 -0.000063252 0.000055356 -0.000008129 39 1 -0.000025756 0.000006345 0.000018586 40 1 0.000011774 -0.000125370 -0.000075583 41 1 -0.000036988 0.000006652 0.000025391 42 1 -0.000006581 0.000069490 0.000007635 43 1 0.000020926 -0.000008883 -0.000014948 44 1 0.000034781 -0.000031077 0.000110062 45 1 -0.000024757 -0.000073204 -0.000094973 46 1 0.000046244 -0.000130211 0.000032521 47 15 -0.000362098 0.000280784 0.000335844 48 8 0.000036118 0.000008552 -0.000214947 49 8 -0.000092651 -0.000128088 -0.000060478 50 8 0.000011162 -0.000295748 -0.000173398 51 6 -0.000034562 -0.000107335 -0.000038819 52 1 0.000041185 0.000009280 0.000007209 53 1 -0.000012952 -0.000009624 0.000009063 54 1 0.000025213 0.000055822 0.000021310 55 8 0.000092633 0.000139342 -0.000006129 56 6 -0.000009642 0.000010837 0.000028131 57 1 0.000016861 -0.000018044 0.000011408 58 1 0.000006802 -0.000013763 -0.000040518 59 1 0.000001077 0.000006603 0.000044531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871656 RMS 0.000173920 Leave Link 716 at Mon Dec 8 20:40:47 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 0.002441828 RMS 0.000368014 Search for a local minimum. Step number 125 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36801D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 DE= -4.28D-05 DEPred=-3.61D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 2.8177D+00 2.3365D-01 Trust test= 1.19D+00 RLast= 7.79D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 1 Eigenvalues --- 0.00113 0.00144 0.00234 0.00254 0.00317 Eigenvalues --- 0.00381 0.00544 0.00602 0.00757 0.00998 Eigenvalues --- 0.01223 0.01286 0.01457 0.01552 0.01656 Eigenvalues --- 0.01726 0.01777 0.01908 0.01990 0.02082 Eigenvalues --- 0.02288 0.02403 0.02499 0.02752 0.02828 Eigenvalues --- 0.03079 0.03287 0.03361 0.03568 0.03652 Eigenvalues --- 0.03784 0.03898 0.04024 0.04363 0.04593 Eigenvalues --- 0.04858 0.05050 0.05234 0.05625 0.05932 Eigenvalues --- 0.05992 0.06151 0.06314 0.06661 0.07008 Eigenvalues --- 0.07061 0.07543 0.08090 0.08688 0.09241 Eigenvalues --- 0.09892 0.09920 0.10248 0.10441 0.10997 Eigenvalues --- 0.11358 0.11591 0.11981 0.12151 0.12375 Eigenvalues --- 0.12642 0.13363 0.14314 0.14402 0.14968 Eigenvalues --- 0.15154 0.15381 0.15460 0.15719 0.15762 Eigenvalues --- 0.15793 0.15903 0.15946 0.15989 0.16030 Eigenvalues --- 0.16081 0.16090 0.16223 0.16445 0.16490 Eigenvalues --- 0.16579 0.16891 0.16987 0.17496 0.17907 Eigenvalues --- 0.18269 0.19121 0.19629 0.19940 0.21057 Eigenvalues --- 0.21449 0.21879 0.22447 0.23082 0.23461 Eigenvalues --- 0.24143 0.24312 0.24417 0.24794 0.24966 Eigenvalues --- 0.25145 0.25371 0.26107 0.26761 0.27189 Eigenvalues --- 0.28142 0.28757 0.29008 0.30148 0.30911 Eigenvalues --- 0.31900 0.32786 0.32799 0.33434 0.33630 Eigenvalues --- 0.34146 0.34190 0.34310 0.34340 0.34363 Eigenvalues --- 0.34392 0.34453 0.34505 0.34582 0.34662 Eigenvalues --- 0.34792 0.35165 0.35459 0.35747 0.36140 Eigenvalues --- 0.36440 0.36798 0.37050 0.39505 0.40037 Eigenvalues --- 0.41363 0.42049 0.42653 0.42965 0.43271 Eigenvalues --- 0.43402 0.43453 0.43550 0.43755 0.43960 Eigenvalues --- 0.44231 0.44308 0.44676 0.46106 0.47024 Eigenvalues --- 0.47796 0.48214 0.49897 0.50610 0.52049 Eigenvalues --- 0.54642 0.56352 0.58260 0.60607 0.62798 Eigenvalues --- 0.65310 0.66803 0.67024 0.72278 0.78485 Eigenvalues --- 0.80190 0.93594 1.43443 1.85384 5.69453 Eigenvalues --- 16.54943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 RFO step: Lambda=-2.30768611D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -4.28D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2406032061D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.73D-04 Info= 0 Equed=N FErr= 2.61D-15 BErr= 5.01D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.05476 0.18693 -0.24168 Iteration 1 RMS(Cart)= 0.00669299 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ITry= 1 IFail=0 DXMaxC= 3.82D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81011 0.00003 -0.00001 0.00008 0.00006 2.81017 R2 2.87829 0.00017 -0.00011 0.00003 -0.00009 2.87820 R3 3.17500 0.00023 -0.00008 0.00088 0.00079 3.17579 R4 3.13544 -0.00013 0.00031 -0.00061 -0.00030 3.13514 R5 2.70379 0.00032 0.00026 0.00014 0.00040 2.70419 R6 2.06849 -0.00005 0.00001 -0.00022 -0.00021 2.06828 R7 2.07184 0.00004 -0.00010 0.00009 -0.00001 2.07183 R8 2.87992 -0.00039 0.00010 0.00008 0.00018 2.88009 R9 2.07662 -0.00006 0.00001 -0.00018 -0.00017 2.07645 R10 2.78299 -0.00023 0.00007 0.00035 0.00041 2.78340 R11 2.89319 -0.00053 -0.00026 -0.00047 -0.00073 2.89247 R12 2.66226 -0.00051 0.00052 -0.00077 -0.00025 2.66200 R13 2.06292 -0.00001 0.00002 -0.00002 -0.00000 2.06291 R14 2.86169 -0.00015 -0.00088 0.00142 0.00054 2.86223 R15 2.88460 -0.00018 0.00023 -0.00026 -0.00003 2.88457 R16 2.56624 -0.00043 0.00007 -0.00011 -0.00004 2.56620 R17 2.61033 -0.00002 0.00019 -0.00028 -0.00009 2.61024 R18 2.04504 0.00009 -0.00005 0.00016 0.00011 2.04515 R19 2.50147 -0.00044 -0.00021 0.00065 0.00043 2.50190 R20 2.61439 -0.00011 0.00005 -0.00017 -0.00012 2.61427 R21 3.89146 -0.00016 -0.00050 0.00030 -0.00020 3.89125 R22 2.68913 -0.00023 -0.00013 -0.00003 -0.00015 2.68897 R23 2.63615 0.00024 -0.00005 -0.00008 -0.00013 2.63601 R24 2.33464 0.00014 0.00015 0.00009 0.00023 2.33487 R25 2.67589 0.00000 -0.00007 -0.00013 -0.00020 2.67569 R26 1.91688 0.00001 -0.00001 0.00002 0.00002 1.91690 R27 2.60968 0.00011 0.00009 -0.00009 0.00001 2.60968 R28 2.57751 0.00041 -0.00034 0.00060 0.00027 2.57777 R29 2.48647 0.00001 0.00012 -0.00012 0.00000 2.48648 R30 1.91050 0.00008 -0.00009 0.00019 0.00009 1.91059 R31 1.90826 0.00010 -0.00013 0.00024 0.00012 1.90838 R32 2.55290 -0.00005 -0.00008 -0.00002 -0.00010 2.55280 R33 2.05483 0.00019 -0.00012 0.00018 0.00006 2.05489 R34 2.90522 -0.00010 -0.00010 0.00014 0.00004 2.90525 R35 2.63898 -0.00028 0.00036 -0.00016 0.00021 2.63919 R36 2.06193 -0.00001 -0.00005 0.00000 -0.00005 2.06188 R37 2.07153 0.00001 -0.00002 0.00001 -0.00001 2.07152 R38 3.21489 -0.00008 -0.00110 0.00004 -0.00106 3.21383 R39 3.91769 0.00012 0.00018 -0.00045 -0.00028 3.91741 R40 3.99930 0.00010 -0.00013 0.00062 0.00049 3.99979 R41 3.95015 0.00022 0.00024 0.00082 0.00106 3.95121 R42 2.00032 -0.00002 0.00012 0.00029 0.00041 2.00073 R43 1.93188 -0.00007 -0.00005 -0.00006 -0.00010 1.93178 R44 1.95685 0.00005 -0.00007 -0.00016 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-0.00050 -0.00030 -0.00080 1.38639 D73 -2.94308 -0.00010 -0.00156 -0.00034 -0.00190 -2.94499 D74 -0.94799 -0.00008 -0.00088 -0.00045 -0.00133 -0.94932 D75 -0.03381 -0.00006 -0.00064 -0.00059 -0.00123 -0.03504 D76 -3.13765 -0.00005 -0.00045 -0.00045 -0.00090 -3.13855 D77 2.95185 -0.00004 -0.00044 0.00052 0.00009 2.95193 D78 -0.15200 -0.00004 -0.00024 0.00066 0.00042 -0.15158 D79 0.03814 -0.00004 0.00038 0.00050 0.00088 0.03901 D80 -3.13744 0.00009 0.00026 0.00078 0.00104 -3.13640 D81 -2.97856 -0.00001 0.00024 -0.00035 -0.00010 -2.97867 D82 0.12904 0.00012 0.00013 -0.00007 0.00006 0.12910 D83 -3.05164 -0.00002 -0.00083 -0.00099 -0.00182 -3.05346 D84 0.08975 -0.00003 0.00024 -0.00088 -0.00064 0.08911 D85 0.12398 -0.00001 -0.00065 -0.00086 -0.00151 0.12247 D86 -3.01782 -0.00002 0.00042 -0.00075 -0.00033 -3.01815 D87 -3.09593 0.00005 -0.00032 0.00108 0.00076 -3.09517 D88 0.02005 0.00004 -0.00014 0.00045 0.00031 0.02036 D89 0.04544 0.00004 0.00081 0.00120 0.00201 0.04745 D90 -3.12176 0.00002 0.00098 0.00058 0.00156 -3.12021 D91 -3.00696 0.00012 -0.00090 0.00398 0.00307 -3.00389 D92 -0.45601 -0.00003 0.00236 -0.00062 0.00174 -0.45427 D93 0.15916 0.00014 -0.00107 0.00458 0.00350 0.16266 D94 2.71011 -0.00001 0.00219 -0.00002 0.00217 2.71228 D95 -0.06306 0.00004 0.00000 0.00024 0.00025 -0.06281 D96 3.05231 0.00002 0.00019 -0.00040 -0.00021 3.05209 D97 3.09010 0.00004 -0.00014 -0.00010 -0.00024 3.08986 D98 -0.01065 -0.00010 0.00001 -0.00043 -0.00043 -0.01107 D99 0.76930 -0.00025 0.00063 0.00037 0.00101 0.77030 D100 2.89168 -0.00036 0.00036 0.00033 0.00069 2.89237 D101 -1.24598 -0.00025 0.00029 0.00094 0.00123 -1.24475 D102 -1.19317 0.00003 0.00062 0.00034 0.00096 -1.19221 D103 0.92922 -0.00007 0.00034 0.00030 0.00064 0.92986 D104 3.07474 0.00004 0.00027 0.00091 0.00118 3.07593 D105 2.97306 0.00018 0.00111 0.00042 0.00153 2.97458 D106 -1.18774 0.00007 0.00083 0.00038 0.00121 -1.18654 D107 0.95778 0.00018 0.00076 0.00099 0.00175 0.95953 D108 -2.71051 0.00041 0.00468 -0.00005 0.00463 -2.70588 D109 -0.61878 0.00016 0.00443 0.00010 0.00452 -0.61426 D110 1.49680 -0.00008 0.00432 -0.00039 0.00392 1.50072 D111 2.66584 0.00004 -0.00826 0.00313 -0.00513 2.66071 D112 0.30957 0.00018 -0.00767 0.00275 -0.00491 0.30465 D113 -1.57275 0.00015 -0.00827 0.00344 -0.00483 -1.57758 D114 0.36803 0.00004 -0.00025 0.00275 0.00250 0.37053 D115 2.43738 0.00005 0.00004 0.00192 0.00196 2.43934 D116 -1.82409 -0.00004 0.00088 0.00015 0.00102 -1.82307 D117 -3.03789 -0.00003 -0.00041 0.00205 0.00164 -3.03625 D118 -0.96854 -0.00002 -0.00012 0.00123 0.00110 -0.96744 D119 1.05317 -0.00011 0.00071 -0.00055 0.00016 1.05333 D120 -2.56356 0.00007 -0.00231 0.00786 0.00555 -2.55802 D121 -0.52167 0.00006 -0.00205 0.00677 0.00472 -0.51694 D122 1.52691 0.00003 -0.00240 0.00729 0.00489 1.53181 D123 -0.53112 0.00005 -0.00212 0.00659 0.00446 -0.52665 D124 1.51078 0.00005 -0.00186 0.00550 0.00364 1.51442 D125 -2.72383 0.00002 -0.00221 0.00602 0.00381 -2.72001 D126 1.50255 -0.00001 -0.00108 0.00481 0.00373 1.50628 D127 -2.73875 -0.00001 -0.00082 0.00373 0.00291 -2.73584 D128 -0.69016 -0.00004 -0.00117 0.00425 0.00308 -0.68708 D129 -2.98203 -0.00006 -0.00219 0.00438 0.00219 -2.97984 D130 -0.91233 -0.00005 -0.00185 0.00370 0.00185 -0.91048 D131 1.14137 -0.00005 -0.00199 0.00410 0.00211 1.14348 D132 0.41797 0.00002 -0.00204 0.00497 0.00293 0.42090 D133 2.48767 0.00003 -0.00170 0.00429 0.00259 2.49026 D134 -1.74182 0.00003 -0.00184 0.00469 0.00285 -1.73897 D135 -3.02607 0.00005 0.00161 0.00059 0.00219 -3.02388 D136 -1.00329 0.00001 0.00047 0.00053 0.00100 -1.00229 D137 1.03811 0.00004 0.00122 0.00063 0.00185 1.03996 D138 0.20409 0.00009 0.00184 0.00192 0.00376 0.20784 D139 2.22686 0.00006 0.00071 0.00186 0.00257 2.22943 D140 -2.01492 0.00009 0.00146 0.00196 0.00342 -2.01151 D141 -1.36842 0.00003 -0.00423 -0.00538 -0.00961 -1.37804 D142 0.61003 -0.00023 -0.00336 -0.00643 -0.00980 0.60023 D143 2.99777 0.00011 -0.00431 -0.00581 -0.01012 2.98765 D144 1.23086 -0.00001 -0.00330 0.00347 0.00017 1.23104 D145 -2.97650 -0.00002 -0.00349 0.00337 -0.00012 -2.97662 D146 -0.88336 -0.00006 -0.00318 0.00327 0.00009 -0.88327 D147 0.84637 -0.00003 0.00219 0.00209 0.00428 0.85065 D148 2.93737 -0.00003 0.00221 0.00217 0.00438 2.94175 D149 -1.27231 -0.00001 0.00224 0.00227 0.00451 -1.26780 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.038165 0.001800 NO RMS Displacement 0.006691 0.001200 NO Predicted change in Energy=-1.119900D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:40:47 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.094239 14.154199 -1.561993 2 8 0 21.037221 13.889451 -2.680964 3 8 0 20.177429 13.506722 -0.185902 4 8 0 20.042570 15.802093 -1.236350 5 6 0 20.745422 16.760894 -2.032876 6 1 0 20.676151 16.502190 -3.094091 7 1 0 21.805672 16.769798 -1.753931 8 6 0 20.201427 18.163879 -1.790959 9 1 0 20.829866 18.862082 -2.361012 10 8 0 18.820169 18.293769 -2.285661 11 6 0 18.062940 19.103825 -1.416888 12 1 0 17.416942 19.769578 -1.992343 13 7 0 17.148708 18.208930 -0.606067 14 6 0 17.485536 16.920754 -0.339151 15 1 0 18.267939 16.391905 -0.867755 16 7 0 16.795126 16.422664 0.674792 17 6 0 15.925771 17.423220 1.070953 18 6 0 14.821439 17.388370 1.967617 19 8 0 14.351108 16.429960 2.589584 20 7 0 14.225074 18.669601 2.054831 21 1 0 13.479353 18.739522 2.738919 22 6 0 14.582417 19.769500 1.300079 23 7 0 13.930740 20.938655 1.563058 24 1 0 14.125504 21.687884 0.912729 25 1 0 13.002276 20.926155 1.960092 26 7 0 15.522640 19.745225 0.379922 27 6 0 16.161714 18.558103 0.294959 28 6 0 20.070258 18.619994 -0.335768 29 1 0 19.584372 17.816465 0.212592 30 6 0 19.057888 19.769244 -0.469606 31 1 0 18.631171 20.081959 0.484662 32 1 0 19.517933 20.635862 -0.958472 33 8 0 21.273214 18.910146 0.311692 34 78 0 17.441799 14.621208 1.434215 35 7 0 19.353948 15.340651 1.785558 36 7 0 15.434940 13.973342 1.253173 37 7 0 18.339923 12.751377 1.696755 38 1 0 17.745751 11.945654 1.503069 39 1 0 19.082428 12.811136 0.943462 40 1 0 18.786746 12.591018 2.600751 41 1 0 15.227820 13.073248 1.685248 42 1 0 14.881716 14.699053 1.740463 43 1 0 15.134686 13.929206 0.278321 44 1 0 19.512173 16.384089 1.870018 45 1 0 19.695397 14.981493 2.679661 46 1 0 19.958570 14.945694 1.043599 47 15 0 21.214297 18.759578 2.004674 48 8 0 22.588037 18.428333 2.466270 49 8 0 19.978372 17.926920 2.322126 50 8 0 20.772989 20.296033 2.407972 51 6 0 21.792727 21.292728 2.403932 52 1 0 22.115166 21.522998 1.379379 53 1 0 21.363054 22.193391 2.853984 54 1 0 22.662551 20.966048 2.982008 55 8 0 18.515737 13.915761 -2.013555 56 6 0 18.160462 14.259770 -3.355032 57 1 0 18.872406 13.832505 -4.067185 58 1 0 17.161667 13.852461 -3.538755 59 1 0 18.130304 15.350219 -3.487549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022849 0.0939954 0.0686548 Leave Link 202 at Mon Dec 8 20:40:47 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.6924355942 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:40:47 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16225 LenP2D= 54264. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.72D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:40:48 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:40:48 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.007670 -0.009090 0.019356 Rot= 1.000000 0.000177 -0.000134 -0.000122 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30941413879 Leave Link 401 at Mon Dec 8 20:40:49 2025, MaxMem= 4026531840 cpu: 39.0 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52017904924 DIIS: error= 5.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52017904924 IErMin= 1 ErrMin= 5.54D-04 ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-05 BMatP= 8.70D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.267 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.46D-03 OVMax= 2.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -2465.52031918748 Delta-E= -0.000140138235 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52031918748 IErMin= 2 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 8.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.104D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=3.33D-04 DE=-1.40D-04 OVMax= 5.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.73D-06 CP: 1.00D+00 1.07D+00 E= -2465.52031846971 Delta-E= 0.000000717769 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.52031918748 IErMin= 2 ErrMin= 3.96D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.662D+00 0.379D+00 Coeff: -0.410D-01 0.662D+00 0.379D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.62D-04 DE= 7.18D-07 OVMax= 4.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.08D+00 4.45D-01 E= -2465.52032126363 Delta-E= -0.000002793922 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52032126363 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.188D+00 0.178D+00 0.649D+00 Coeff: -0.137D-01 0.188D+00 0.178D+00 0.649D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=6.52D-05 DE=-2.79D-06 OVMax= 8.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.34D-07 CP: 1.00D+00 1.09D+00 4.88D-01 7.19D-01 E= -2465.52032132293 Delta-E= -0.000000059297 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52032132293 IErMin= 5 ErrMin= 6.63D-06 ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.448D-01 0.697D-01 0.408D+00 0.481D+00 Coeff: -0.398D-02 0.448D-01 0.697D-01 0.408D+00 0.481D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.72D-05 DE=-5.93D-08 OVMax= 4.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.09D+00 4.89D-01 8.01D-01 5.83D-01 E= -2465.52032134629 Delta-E= -0.000000023357 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52032134629 IErMin= 6 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-03-0.236D-04 0.164D-01 0.149D+00 0.284D+00 0.551D+00 Coeff: -0.439D-03-0.236D-04 0.164D-01 0.149D+00 0.284D+00 0.551D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=7.09D-06 DE=-2.34D-08 OVMax= 1.38D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.96D-08 CP: 1.00D+00 1.09D+00 4.94D-01 8.08D-01 6.59D-01 CP: 6.45D-01 E= -2465.52032134878 Delta-E= -0.000000002492 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52032134878 IErMin= 7 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.473D-02 0.324D-02 0.520D-01 0.129D+00 0.340D+00 Coeff-Com: 0.481D+00 Coeff: 0.124D-03-0.473D-02 0.324D-02 0.520D-01 0.129D+00 0.340D+00 Coeff: 0.481D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.99D-06 DE=-2.49D-09 OVMax= 5.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.09D+00 4.94D-01 8.14D-01 6.58D-01 CP: 6.95D-01 6.31D-01 E= -2465.52032134906 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52032134906 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.272D-02-0.743D-04 0.120D-01 0.390D-01 0.123D+00 Coeff-Com: 0.260D+00 0.569D+00 Coeff: 0.118D-03-0.272D-02-0.743D-04 0.120D-01 0.390D-01 0.123D+00 Coeff: 0.260D+00 0.569D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.05D-06 DE=-2.78D-10 OVMax= 2.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.09D+00 4.94D-01 8.14D-01 6.63D-01 CP: 7.08D-01 7.06D-01 7.45D-01 E= -2465.52032134906 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.52032134906 IErMin= 9 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-04-0.990D-03-0.569D-03-0.868D-03 0.379D-02 0.221D-01 Coeff-Com: 0.840D-01 0.355D+00 0.537D+00 Coeff: 0.565D-04-0.990D-03-0.569D-03-0.868D-03 0.379D-02 0.221D-01 Coeff: 0.840D-01 0.355D+00 0.537D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=4.82D-07 DE= 0.00D+00 OVMax= 7.74D-07 SCF Done: E(RB3LYP) = -2465.52032135 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0386 KE= 2.373856070121D+03 PE=-1.563299494869D+04 EE= 5.861926121624D+03 Leave Link 502 at Mon Dec 8 20:41:18 2025, MaxMem= 4026531840 cpu: 680.0 elap: 28.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:41:18 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= 19306 NPrTT= 120500 LenC2= 16225 LenP2D= 54264. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:41:18 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:41:18 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:41:29 2025, MaxMem= 4026531840 cpu: 251.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.34465854D+00 9.73840193D-03 4.89250400D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000042109 -0.000438052 -0.000323996 2 8 -0.000037825 0.000039012 0.000013955 3 8 -0.000076464 0.000090483 0.000079614 4 8 0.000101910 0.000259109 0.000173035 5 6 -0.000327788 0.000050531 -0.000233893 6 1 0.000062416 -0.000073625 0.000024984 7 1 0.000036989 0.000033536 0.000057750 8 6 0.000120298 0.000005389 0.000222803 9 1 -0.000035476 -0.000010046 -0.000031953 10 8 -0.000152520 0.000174359 0.000037268 11 6 0.000206622 0.000006547 -0.000693266 12 1 -0.000046951 -0.000057946 0.000014445 13 7 0.000123132 -0.000104351 0.000842898 14 6 0.000251142 0.000155918 0.000027237 15 1 0.000040972 0.000064986 -0.000004809 16 7 -0.000089338 0.000053355 -0.000273055 17 6 -0.000053915 -0.000143292 0.000110563 18 6 0.000040464 0.000096456 0.000005708 19 8 0.000028146 -0.000137595 -0.000006121 20 7 0.000001167 -0.000015376 -0.000034530 21 1 -0.000011948 -0.000011303 -0.000016335 22 6 0.000185439 -0.000326950 -0.000167947 23 7 0.000080423 0.000294528 0.000203896 24 1 -0.000105355 0.000012311 -0.000080525 25 1 -0.000071457 -0.000002871 -0.000023460 26 7 -0.000091556 0.000041640 0.000119047 27 6 -0.000134267 -0.000128389 -0.000222392 28 6 0.000178701 0.000172258 0.000268879 29 1 -0.000128340 -0.000083094 0.000047065 30 6 -0.000087425 -0.000068845 -0.000103993 31 1 0.000016158 -0.000005957 0.000009031 32 1 0.000006761 0.000012431 0.000004387 33 8 0.000194195 -0.000148037 -0.000360599 34 78 -0.000036520 0.000127862 -0.000068599 35 7 0.000132835 0.000233918 0.000043155 36 7 -0.000137086 0.000077348 0.000038784 37 7 0.000095092 -0.000027851 0.000129556 38 1 -0.000037253 0.000037230 0.000016665 39 1 -0.000017508 0.000008338 -0.000010363 40 1 0.000004442 -0.000066945 -0.000012125 41 1 -0.000031282 0.000024957 0.000012363 42 1 0.000016273 0.000019680 0.000002437 43 1 0.000028606 -0.000011436 -0.000011997 44 1 -0.000082522 -0.000062757 0.000106127 45 1 -0.000022135 -0.000046253 -0.000029858 46 1 0.000071889 -0.000087549 0.000004156 47 15 -0.000420652 0.000270559 0.000526014 48 8 0.000046438 0.000019158 -0.000138246 49 8 0.000075811 -0.000103375 -0.000208481 50 8 -0.000000549 -0.000265837 -0.000051069 51 6 -0.000007836 -0.000078338 -0.000132240 52 1 0.000020015 -0.000002164 0.000014940 53 1 -0.000000325 -0.000023224 0.000012180 54 1 -0.000003640 0.000030636 0.000022025 55 8 0.000100783 0.000157727 0.000034611 56 6 0.000025032 0.000043398 0.000012883 57 1 0.000002749 -0.000030725 -0.000005671 58 1 0.000008118 -0.000022736 -0.000053581 59 1 -0.000012971 -0.000028738 0.000060640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842898 RMS 0.000150511 Leave Link 716 at Mon Dec 8 20:41:29 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001082806 RMS 0.000148887 Search for a local minimum. Step number 126 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14889D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 DE= -1.11D-05 DEPred=-1.12D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 2.8177D+00 1.0341D-01 Trust test= 9.95D-01 RLast= 3.45D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 1 Eigenvalues --- 0.00113 0.00148 0.00237 0.00246 0.00315 Eigenvalues --- 0.00391 0.00544 0.00630 0.00741 0.00983 Eigenvalues --- 0.01217 0.01282 0.01457 0.01574 0.01655 Eigenvalues --- 0.01722 0.01786 0.01898 0.01997 0.02087 Eigenvalues --- 0.02347 0.02408 0.02519 0.02743 0.02831 Eigenvalues --- 0.03077 0.03299 0.03373 0.03556 0.03643 Eigenvalues --- 0.03806 0.03895 0.04027 0.04389 0.04588 Eigenvalues --- 0.04829 0.05058 0.05247 0.05610 0.05940 Eigenvalues --- 0.05975 0.06134 0.06312 0.06663 0.07006 Eigenvalues --- 0.07096 0.07509 0.08068 0.08633 0.09237 Eigenvalues --- 0.09890 0.09917 0.10247 0.10440 0.10899 Eigenvalues --- 0.11175 0.11587 0.11983 0.12351 0.12487 Eigenvalues --- 0.12588 0.13311 0.14246 0.14358 0.14839 Eigenvalues --- 0.15076 0.15278 0.15454 0.15720 0.15753 Eigenvalues --- 0.15789 0.15905 0.15944 0.15983 0.16016 Eigenvalues --- 0.16083 0.16094 0.16213 0.16415 0.16491 Eigenvalues --- 0.16560 0.16874 0.17100 0.17322 0.17844 Eigenvalues --- 0.18292 0.19150 0.19738 0.20009 0.20841 Eigenvalues --- 0.21381 0.22196 0.22459 0.23047 0.23352 Eigenvalues --- 0.24120 0.24221 0.24363 0.24794 0.24974 Eigenvalues --- 0.25157 0.25962 0.26024 0.26649 0.27392 Eigenvalues --- 0.27967 0.28806 0.29875 0.30584 0.31183 Eigenvalues --- 0.31814 0.32766 0.33160 0.33565 0.33620 Eigenvalues --- 0.34184 0.34234 0.34315 0.34338 0.34374 Eigenvalues --- 0.34418 0.34481 0.34512 0.34616 0.34655 Eigenvalues --- 0.34796 0.35209 0.35624 0.35760 0.36285 Eigenvalues --- 0.36449 0.37029 0.37237 0.39502 0.40218 Eigenvalues --- 0.41418 0.42181 0.42842 0.42969 0.43288 Eigenvalues --- 0.43409 0.43474 0.43545 0.43761 0.43960 Eigenvalues --- 0.44226 0.44311 0.44592 0.45857 0.47050 Eigenvalues --- 0.47789 0.48165 0.49892 0.50424 0.52054 Eigenvalues --- 0.54596 0.56359 0.58298 0.60677 0.62786 Eigenvalues --- 0.65309 0.66806 0.67055 0.72321 0.77777 Eigenvalues --- 0.79210 0.92978 1.40912 1.71296 5.84670 Eigenvalues --- 16.98067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 RFO step: Lambda=-1.32155185D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.11D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1821016324D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 8.89D-05 Info= 0 Equed=N FErr= 9.47D-15 BErr= 7.64D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.15004 0.03919 -0.22117 0.03194 Iteration 1 RMS(Cart)= 0.00375238 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 ITry= 1 IFail=0 DXMaxC= 2.52D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00004 0.00001 -0.00001 -0.00000 2.81017 R2 2.87820 0.00003 0.00001 -0.00011 -0.00010 2.87810 R3 3.17579 0.00022 0.00020 0.00074 0.00094 3.17673 R4 3.13514 -0.00015 -0.00001 -0.00008 -0.00010 3.13504 R5 2.70419 -0.00009 0.00026 0.00001 0.00027 2.70446 R6 2.06828 -0.00001 -0.00006 -0.00006 -0.00012 2.06816 R7 2.07183 0.00005 -0.00007 0.00018 0.00011 2.07194 R8 2.88009 -0.00011 0.00012 -0.00023 -0.00010 2.87999 R9 2.07645 -0.00001 -0.00007 -0.00006 -0.00013 2.07632 R10 2.78340 -0.00019 0.00020 0.00036 0.00056 2.78397 R11 2.89247 -0.00007 -0.00044 -0.00021 -0.00066 2.89181 R12 2.66200 -0.00032 0.00009 -0.00070 -0.00061 2.66139 R13 2.06291 -0.00002 0.00001 -0.00001 -0.00000 2.06291 R14 2.86223 0.00022 -0.00014 0.00119 0.00104 2.86327 R15 2.88457 -0.00014 0.00003 -0.00011 -0.00008 2.88449 R16 2.56620 -0.00006 0.00001 -0.00021 -0.00020 2.56600 R17 2.61024 0.00001 0.00010 -0.00026 -0.00017 2.61007 R18 2.04515 0.00000 0.00001 0.00004 0.00006 2.04521 R19 2.50190 0.00008 0.00011 0.00031 0.00042 2.50232 R20 2.61427 -0.00027 -0.00001 -0.00007 -0.00008 2.61419 R21 3.89125 -0.00012 -0.00034 0.00008 -0.00025 3.89100 R22 2.68897 -0.00012 -0.00009 0.00001 -0.00008 2.68889 R23 2.63601 -0.00014 -0.00012 -0.00010 -0.00022 2.63579 R24 2.33487 0.00009 0.00011 0.00004 0.00015 2.33502 R25 2.67569 -0.00004 -0.00008 -0.00012 -0.00020 2.67549 R26 1.91690 -0.00000 0.00001 0.00001 0.00001 1.91691 R27 2.60968 0.00001 0.00006 -0.00011 -0.00005 2.60963 R28 2.57777 0.00033 -0.00002 0.00065 0.00062 2.57840 R29 2.48648 -0.00007 0.00007 -0.00026 -0.00019 2.48629 R30 1.91059 0.00004 0.00002 0.00012 0.00014 1.91073 R31 1.90838 0.00006 0.00001 0.00018 0.00019 1.90857 R32 2.55280 0.00005 -0.00005 0.00004 -0.00001 2.55279 R33 2.05489 0.00014 -0.00000 0.00015 0.00015 2.05504 R34 2.90525 0.00022 0.00000 0.00024 0.00025 2.90550 R35 2.63919 -0.00029 0.00022 -0.00011 0.00011 2.63930 R36 2.06188 0.00000 -0.00005 -0.00003 -0.00009 2.06180 R37 2.07152 0.00001 -0.00001 0.00004 0.00003 2.07155 R38 3.21383 0.00007 -0.00078 0.00060 -0.00019 3.21364 R39 3.91741 0.00013 -0.00019 0.00009 -0.00010 3.91732 R40 3.99979 0.00008 0.00012 0.00024 0.00036 4.00015 R41 3.95121 0.00008 0.00056 0.00037 0.00092 3.95214 R42 2.00073 -0.00007 0.00015 0.00014 0.00029 2.00102 R43 1.93178 -0.00002 -0.00003 -0.00003 -0.00005 1.93172 R44 1.95663 0.00007 0.00017 -0.00007 0.00010 1.95673 R45 1.92693 -0.00001 0.00004 -0.00001 0.00002 1.92695 R46 1.95490 0.00001 0.00017 0.00004 0.00021 1.95511 R47 1.92941 0.00000 -0.00001 0.00003 0.00002 1.92943 R48 1.92691 -0.00001 0.00001 -0.00002 -0.00001 1.92690 R49 2.00198 -0.00000 0.00001 -0.00012 -0.00011 2.00187 R50 1.92953 0.00000 -0.00008 -0.00003 -0.00011 1.92942 R51 2.80925 -0.00000 0.00000 -0.00006 -0.00006 2.80919 R52 2.87934 -0.00005 0.00028 -0.00005 0.00024 2.87958 R53 3.11553 -0.00035 0.00022 -0.00072 -0.00050 3.11502 R54 2.69462 -0.00005 -0.00015 -0.00009 -0.00024 2.69438 R55 2.07586 -0.00001 0.00012 -0.00004 0.00008 2.07594 R56 2.06868 -0.00001 -0.00001 -0.00002 -0.00003 2.06864 R57 2.06792 -0.00000 0.00002 0.00001 0.00003 2.06795 R58 2.70179 -0.00003 -0.00003 0.00007 0.00004 2.70184 R59 2.06714 0.00002 0.00000 -0.00001 -0.00001 2.06713 R60 2.06772 0.00001 -0.00003 0.00004 0.00002 2.06773 R61 2.07659 -0.00004 0.00008 -0.00003 0.00005 2.07664 A1 2.17672 0.00012 0.00015 0.00025 0.00040 2.17713 A2 1.91758 0.00005 0.00006 -0.00012 -0.00006 1.91752 A3 1.95297 0.00000 0.00010 -0.00014 -0.00004 1.95293 A4 1.81672 -0.00012 -0.00015 -0.00030 -0.00044 1.81628 A5 1.80985 0.00005 -0.00010 0.00048 0.00038 1.81023 A6 1.73596 -0.00018 -0.00013 -0.00031 -0.00044 1.73552 A7 2.13417 -0.00003 0.00000 -0.00047 -0.00047 2.13371 A8 1.92863 -0.00004 0.00002 0.00017 0.00019 1.92882 A9 1.91644 0.00009 0.00001 -0.00053 -0.00052 1.91592 A10 1.93170 -0.00013 -0.00051 0.00022 -0.00030 1.93140 A11 1.88580 -0.00002 0.00028 -0.00002 0.00026 1.88605 A12 1.92720 0.00009 0.00009 0.00103 0.00111 1.92831 A13 1.87267 0.00002 0.00014 -0.00090 -0.00076 1.87191 A14 1.87386 -0.00004 0.00018 0.00010 0.00028 1.87414 A15 1.94184 -0.00027 -0.00000 0.00042 0.00041 1.94225 A16 2.04408 0.00018 -0.00024 -0.00050 -0.00074 2.04334 A17 1.88185 0.00016 -0.00019 -0.00051 -0.00071 1.88114 A18 1.93145 0.00001 0.00060 0.00041 0.00101 1.93246 A19 1.78510 -0.00004 -0.00037 0.00007 -0.00030 1.78480 A20 1.92588 0.00002 -0.00001 -0.00006 -0.00007 1.92581 A21 1.92165 -0.00025 -0.00002 0.00008 0.00006 1.92170 A22 1.89111 0.00030 -0.00004 0.00015 0.00011 1.89122 A23 1.85775 0.00014 0.00001 0.00040 0.00041 1.85816 A24 1.86015 0.00027 0.00018 -0.00066 -0.00048 1.85967 A25 2.03420 0.00032 0.00006 0.00056 0.00062 2.03482 A26 1.89524 -0.00078 -0.00020 -0.00055 -0.00075 1.89449 A27 2.11294 -0.00032 -0.00017 0.00035 0.00019 2.11313 A28 2.25383 0.00025 -0.00005 0.00022 0.00017 2.25400 A29 1.86379 0.00007 -0.00002 0.00027 0.00026 1.86404 A30 2.14940 0.00003 -0.00027 -0.00013 -0.00040 2.14900 A31 1.95850 -0.00019 0.00006 -0.00022 -0.00017 1.95833 A32 2.17393 0.00016 0.00018 0.00036 0.00054 2.17446 A33 1.84930 0.00014 -0.00016 -0.00000 -0.00017 1.84913 A34 2.03511 0.00060 0.00021 0.00008 0.00029 2.03540 A35 2.38107 -0.00075 0.00005 -0.00047 -0.00042 2.38065 A36 2.27896 -0.00013 -0.00033 0.00007 -0.00026 2.27870 A37 1.89951 0.00002 0.00018 0.00006 0.00024 1.89976 A38 2.09642 0.00012 0.00021 -0.00014 0.00008 2.09649 A39 2.25446 -0.00010 -0.00016 -0.00002 -0.00018 2.25428 A40 1.92147 -0.00004 0.00001 0.00013 0.00013 1.92160 A41 2.10664 0.00014 0.00014 -0.00011 0.00003 2.10667 A42 1.99714 0.00001 0.00006 -0.00003 0.00004 1.99718 A43 2.18713 -0.00003 -0.00014 -0.00002 -0.00016 2.18698 A44 2.09891 0.00002 0.00007 0.00005 0.00012 2.09903 A45 2.04166 -0.00002 0.00005 -0.00006 -0.00001 2.04165 A46 2.15605 0.00003 0.00007 0.00002 0.00009 2.15613 A47 2.08519 -0.00001 -0.00012 0.00003 -0.00009 2.08510 A48 2.00326 0.00002 0.00021 -0.00063 -0.00042 2.00284 A49 2.09950 -0.00004 0.00018 -0.00112 -0.00094 2.09855 A50 2.02547 -0.00005 0.00016 -0.00122 -0.00106 2.02441 A51 1.98040 -0.00001 0.00005 0.00004 0.00008 1.98048 A52 1.85259 -0.00003 -0.00008 -0.00005 -0.00013 1.85246 A53 2.21581 0.00010 0.00027 0.00004 0.00031 2.21612 A54 2.21423 -0.00007 -0.00019 0.00004 -0.00015 2.21409 A55 1.87289 -0.00003 -0.00003 -0.00032 -0.00036 1.87254 A56 1.76851 -0.00007 0.00013 0.00024 0.00037 1.76888 A57 2.01401 0.00009 0.00026 0.00011 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-2.97662 0.00000 -0.00656 -0.00062 -0.00717 -2.98380 D146 -0.88327 -0.00004 -0.00635 -0.00094 -0.00729 -0.89056 D147 0.85065 -0.00002 0.00210 -0.00698 -0.00488 0.84577 D148 2.94175 -0.00004 0.00216 -0.00704 -0.00488 2.93688 D149 -1.26780 -0.00003 0.00221 -0.00696 -0.00475 -1.27255 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.025213 0.001800 NO RMS Displacement 0.003753 0.001200 NO Predicted change in Energy=-6.270083D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:41:29 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.093744 14.154192 -1.563434 2 8 0 21.033993 13.889192 -2.684641 3 8 0 20.178714 13.505986 -0.187853 4 8 0 20.045110 15.802353 -1.236113 5 6 0 20.746774 16.760605 -2.034603 6 1 0 20.677230 16.500387 -3.095361 7 1 0 21.807113 16.770497 -1.755798 8 6 0 20.202731 18.163538 -1.792844 9 1 0 20.830354 18.861807 -2.363577 10 8 0 18.820965 18.293738 -2.286931 11 6 0 18.064470 19.103354 -1.417636 12 1 0 17.417603 19.768843 -1.992420 13 7 0 17.150527 18.208010 -0.605954 14 6 0 17.487426 16.919934 -0.339183 15 1 0 18.271034 16.392032 -0.867009 16 7 0 16.795743 16.421316 0.673923 17 6 0 15.926223 17.421894 1.069513 18 6 0 14.821724 17.386867 1.965897 19 8 0 14.351382 16.428143 2.587532 20 7 0 14.224880 18.667777 2.052880 21 1 0 13.477968 18.737095 2.735738 22 6 0 14.582649 19.767838 1.298615 23 7 0 13.931054 20.937340 1.561969 24 1 0 14.123334 21.685363 0.909401 25 1 0 13.002394 20.923970 1.958773 26 7 0 15.523380 19.743924 0.379109 27 6 0 16.162479 18.556838 0.293914 28 6 0 20.071783 18.618631 -0.337679 29 1 0 19.585362 17.814736 0.209825 30 6 0 19.059472 19.768269 -0.470128 31 1 0 18.633455 20.079844 0.484774 32 1 0 19.519270 20.635334 -0.958469 33 8 0 21.274659 18.907897 0.310447 34 78 0 17.442468 14.620796 1.435154 35 7 0 19.354619 15.340253 1.786153 36 7 0 15.434803 13.974359 1.255729 37 7 0 18.341257 12.751075 1.700091 38 1 0 17.746682 11.945784 1.505875 39 1 0 19.083683 12.811000 0.946816 40 1 0 18.787624 12.590024 2.604122 41 1 0 15.226603 13.075907 1.690725 42 1 0 14.882223 14.702183 1.740827 43 1 0 15.134833 13.927272 0.280915 44 1 0 19.512002 16.384023 1.870003 45 1 0 19.695594 14.981102 2.680406 46 1 0 19.959205 14.944784 1.044364 47 15 0 21.213560 18.758942 2.003394 48 8 0 22.586945 18.427823 2.466032 49 8 0 19.976915 17.926719 2.319777 50 8 0 20.771490 20.295317 2.405075 51 6 0 21.791314 21.291747 2.405192 52 1 0 22.123359 21.517363 1.382629 53 1 0 21.357356 22.194434 2.846962 54 1 0 22.655995 20.968153 2.992674 55 8 0 18.513973 13.919224 -2.012180 56 6 0 18.156233 14.267815 -3.351841 57 1 0 18.868912 13.845847 -4.066404 58 1 0 17.158576 13.858217 -3.536702 59 1 0 18.122677 15.358803 -3.479213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022884 0.0940221 0.0686841 Leave Link 202 at Mon Dec 8 20:41:29 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.1797641673 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:41:29 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= 19306 NPrTT= 120500 LenC2= 16227 LenP2D= 54268. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.71D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:41:30 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:41:30 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001432 -0.001923 0.004481 Rot= 1.000000 0.000028 -0.000047 -0.000018 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30932219612 Leave Link 401 at Mon Dec 8 20:41:31 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52026709135 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52026709135 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.11D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -2465.52032661671 Delta-E= -0.000059525368 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52032661671 IErMin= 2 ErrMin= 4.27D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-07 BMatP= 3.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-01 0.104D+01 Coeff: -0.399D-01 0.104D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=2.02D-04 DE=-5.95D-05 OVMax= 4.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.20D-06 CP: 1.00D+00 1.06D+00 E= -2465.52032589380 Delta-E= 0.000000722915 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.52032661671 IErMin= 3 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 8.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.674D+00 0.372D+00 Coeff: -0.455D-01 0.674D+00 0.372D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.66D-04 DE= 7.23D-07 OVMax= 3.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.08D+00 4.21D-01 E= -2465.52032766761 Delta-E= -0.000001773807 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52032766761 IErMin= 4 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 8.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.224D+00 0.170D+00 0.623D+00 Coeff: -0.174D-01 0.224D+00 0.170D+00 0.623D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=3.91D-05 DE=-1.77D-06 OVMax= 7.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 1.09D+00 4.74D-01 7.25D-01 E= -2465.52032768970 Delta-E= -0.000000022093 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52032768970 IErMin= 5 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 4.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.577D-01 0.633D-01 0.425D+00 0.459D+00 Coeff: -0.528D-02 0.577D-01 0.633D-01 0.425D+00 0.459D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.64D-05 DE=-2.21D-08 OVMax= 3.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.09D+00 4.65D-01 8.20D-01 5.66D-01 E= -2465.52032770528 Delta-E= -0.000000015584 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52032770528 IErMin= 6 ErrMin= 7.43D-07 ErrMax= 7.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-10 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-03 0.355D-02 0.131D-01 0.148D+00 0.241D+00 0.595D+00 Coeff: -0.735D-03 0.355D-02 0.131D-01 0.148D+00 0.241D+00 0.595D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=3.95D-06 DE=-1.56D-08 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.09D+00 4.69D-01 8.30D-01 6.19D-01 CP: 6.39D-01 E= -2465.52032770615 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52032770615 IErMin= 7 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 9.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.440D-02 0.144D-02 0.488D-01 0.107D+00 0.388D+00 Coeff-Com: 0.459D+00 Coeff: 0.110D-03-0.440D-02 0.144D-02 0.488D-01 0.107D+00 0.388D+00 Coeff: 0.459D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=1.57D-06 DE=-8.67D-10 OVMax= 3.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.09D+00 4.69D-01 8.34D-01 6.17D-01 CP: 7.15D-01 5.51D-01 E= -2465.52032770632 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52032770632 IErMin= 8 ErrMin= 9.86D-08 ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.290D-02-0.411D-03 0.138D-01 0.387D-01 0.164D+00 Coeff-Com: 0.254D+00 0.533D+00 Coeff: 0.129D-03-0.290D-02-0.411D-03 0.138D-01 0.387D-01 0.164D+00 Coeff: 0.254D+00 0.533D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.88D-09 MaxDP=4.26D-07 DE=-1.75D-10 OVMax= 8.63D-07 SCF Done: E(RB3LYP) = -2465.52032771 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0386 KE= 2.373855111434D+03 PE=-1.563397097260D+04 EE= 5.862415769290D+03 Leave Link 502 at Mon Dec 8 20:41:57 2025, MaxMem= 4026531840 cpu: 605.6 elap: 25.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:41:57 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= 19306 NPrTT= 120500 LenC2= 16227 LenP2D= 54268. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:41:57 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:41:57 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:42:08 2025, MaxMem= 4026531840 cpu: 252.2 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.34040013D+00 1.38241343D-02 4.98664097D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000055169 -0.000209343 -0.000113395 2 8 -0.000022285 0.000020831 0.000012388 3 8 -0.000201775 0.000052024 0.000156726 4 8 0.000157732 0.000157617 -0.000004219 5 6 -0.000303445 -0.000007674 -0.000020092 6 1 0.000038849 -0.000039987 -0.000000245 7 1 0.000032319 0.000014969 -0.000000871 8 6 0.000020236 -0.000032498 0.000023329 9 1 0.000021006 0.000016813 0.000008789 10 8 -0.000033608 0.000085152 0.000028374 11 6 -0.000020118 -0.000066044 -0.000477296 12 1 -0.000026447 -0.000030159 0.000026780 13 7 0.000133978 0.000011421 0.000632742 14 6 0.000134814 0.000150032 0.000139994 15 1 -0.000014984 -0.000019837 0.000006592 16 7 0.000132880 0.000160543 -0.000376293 17 6 -0.000119288 -0.000258550 0.000199501 18 6 0.000001371 0.000079201 -0.000038319 19 8 0.000003145 -0.000067252 0.000024434 20 7 0.000000502 -0.000036104 -0.000017670 21 1 0.000008479 -0.000001465 -0.000001410 22 6 0.000116334 -0.000115086 -0.000115471 23 7 0.000021492 0.000151181 0.000137960 24 1 -0.000048117 -0.000012554 -0.000031585 25 1 -0.000027267 -0.000006393 -0.000041297 26 7 -0.000089833 0.000048066 0.000050937 27 6 -0.000055838 -0.000103783 -0.000201034 28 6 0.000142044 0.000305108 0.000421073 29 1 -0.000034930 -0.000026339 0.000029673 30 6 0.000008030 -0.000108346 -0.000204690 31 1 -0.000025275 0.000016051 -0.000004161 32 1 0.000017255 0.000005581 0.000023816 33 8 0.000118200 -0.000127087 -0.000397918 34 78 -0.000062877 0.000101179 0.000054081 35 7 0.000065242 0.000130457 -0.000091493 36 7 -0.000085809 -0.000025991 -0.000006548 37 7 0.000065034 0.000069675 -0.000120283 38 1 0.000012590 0.000011305 -0.000010853 39 1 -0.000066690 -0.000085182 0.000031662 40 1 0.000028294 0.000000210 0.000028031 41 1 -0.000014111 0.000022723 0.000000641 42 1 0.000027554 -0.000001271 -0.000002161 43 1 0.000014925 0.000000032 0.000006217 44 1 0.000029420 -0.000141657 0.000111860 45 1 0.000009849 0.000017576 -0.000012830 46 1 0.000083857 0.000002683 -0.000002209 47 15 -0.000431527 0.000067146 0.000397306 48 8 0.000024812 0.000043298 -0.000018852 49 8 0.000157432 -0.000058383 -0.000156860 50 8 -0.000021030 -0.000202769 -0.000025563 51 6 0.000061525 0.000008790 -0.000147777 52 1 -0.000029606 -0.000028161 0.000030906 53 1 0.000027076 -0.000001471 0.000022083 54 1 -0.000017821 0.000008126 0.000022960 55 8 0.000055629 0.000081991 0.000007740 56 6 0.000039671 0.000070487 0.000029032 57 1 -0.000001963 -0.000031498 -0.000017903 58 1 0.000008307 -0.000020699 -0.000027503 59 1 -0.000010068 -0.000044683 0.000021172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632742 RMS 0.000122369 Leave Link 716 at Mon Dec 8 20:42:08 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001072087 RMS 0.000177283 Search for a local minimum. Step number 127 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17728D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 DE= -6.36D-06 DEPred=-6.27D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 2.8177D+00 7.4364D-02 Trust test= 1.01D+00 RLast= 2.48D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 1 Eigenvalues --- 0.00111 0.00147 0.00236 0.00256 0.00318 Eigenvalues --- 0.00421 0.00582 0.00657 0.00742 0.00997 Eigenvalues --- 0.01221 0.01393 0.01460 0.01511 0.01674 Eigenvalues --- 0.01692 0.01774 0.01899 0.02000 0.02093 Eigenvalues --- 0.02328 0.02365 0.02488 0.02765 0.02843 Eigenvalues --- 0.03070 0.03301 0.03360 0.03551 0.03636 Eigenvalues --- 0.03795 0.03896 0.04033 0.04377 0.04587 Eigenvalues --- 0.04794 0.05088 0.05243 0.05598 0.05924 Eigenvalues --- 0.06033 0.06109 0.06299 0.06667 0.06997 Eigenvalues --- 0.07068 0.07549 0.08049 0.08716 0.09355 Eigenvalues --- 0.09884 0.09928 0.10252 0.10437 0.11028 Eigenvalues --- 0.11067 0.11582 0.11940 0.12120 0.12429 Eigenvalues --- 0.12469 0.13393 0.14340 0.14610 0.14845 Eigenvalues --- 0.15027 0.15266 0.15574 0.15720 0.15736 Eigenvalues --- 0.15772 0.15904 0.15941 0.15975 0.16024 Eigenvalues --- 0.16086 0.16097 0.16195 0.16425 0.16491 Eigenvalues --- 0.16627 0.16823 0.17038 0.17227 0.17798 Eigenvalues --- 0.18292 0.19160 0.19748 0.19983 0.20880 Eigenvalues --- 0.21339 0.22285 0.22468 0.23035 0.23489 Eigenvalues --- 0.24170 0.24331 0.24413 0.24803 0.24974 Eigenvalues --- 0.25167 0.25857 0.26437 0.26671 0.27401 Eigenvalues --- 0.27758 0.28716 0.30038 0.30487 0.30834 Eigenvalues --- 0.31481 0.32760 0.32967 0.33523 0.33647 Eigenvalues --- 0.34185 0.34204 0.34313 0.34335 0.34363 Eigenvalues --- 0.34447 0.34473 0.34497 0.34618 0.34651 Eigenvalues --- 0.34757 0.35225 0.35577 0.35725 0.36254 Eigenvalues --- 0.36485 0.37038 0.37526 0.39392 0.40041 Eigenvalues --- 0.41683 0.42140 0.42680 0.43016 0.43281 Eigenvalues --- 0.43414 0.43480 0.43559 0.43758 0.43954 Eigenvalues --- 0.44227 0.44312 0.44547 0.45795 0.47002 Eigenvalues --- 0.47814 0.48609 0.49881 0.50168 0.51971 Eigenvalues --- 0.54648 0.56547 0.58519 0.60563 0.62929 Eigenvalues --- 0.65328 0.66827 0.67096 0.72331 0.76581 Eigenvalues --- 0.79610 0.92560 1.32736 1.59520 5.72074 Eigenvalues --- 17.20042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 RFO step: Lambda=-7.12074184D-06. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -6.36D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1548702858D-02 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 2.52D-05 Info= 0 Equed=N FErr= 2.30D-14 BErr= 6.34D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.25073 0.05158 -0.27006 -0.11633 0.08407 Iteration 1 RMS(Cart)= 0.00211790 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ITry= 1 IFail=0 DXMaxC= 1.13D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00003 0.00002 -0.00002 -0.00000 2.81017 R2 2.87810 0.00011 -0.00001 -0.00004 -0.00005 2.87805 R3 3.17673 0.00006 0.00052 0.00013 0.00065 3.17738 R4 3.13504 -0.00010 -0.00021 -0.00004 -0.00024 3.13480 R5 2.70446 -0.00000 0.00016 -0.00039 -0.00023 2.70423 R6 2.06816 0.00001 -0.00011 0.00007 -0.00004 2.06811 R7 2.07194 0.00003 0.00004 0.00013 0.00017 2.07211 R8 2.87999 -0.00014 0.00002 -0.00008 -0.00005 2.87994 R9 2.07632 0.00002 -0.00010 0.00008 -0.00002 2.07630 R10 2.78397 -0.00016 0.00028 -0.00014 0.00014 2.78411 R11 2.89181 -0.00007 -0.00039 0.00043 0.00004 2.89186 R12 2.66139 -0.00020 -0.00036 -0.00025 -0.00061 2.66077 R13 2.06291 -0.00002 -0.00000 -0.00005 -0.00006 2.06286 R14 2.86327 -0.00004 0.00064 0.00045 0.00109 2.86436 R15 2.88449 -0.00006 -0.00009 -0.00008 -0.00017 2.88432 R16 2.56600 -0.00030 -0.00008 -0.00013 -0.00021 2.56579 R17 2.61007 -0.00000 -0.00010 -0.00010 -0.00020 2.60987 R18 2.04521 -0.00000 0.00006 -0.00007 -0.00001 2.04520 R19 2.50232 -0.00047 0.00032 -0.00023 0.00009 2.50241 R20 2.61419 0.00001 -0.00007 -0.00003 -0.00010 2.61409 R21 3.89100 -0.00006 -0.00005 -0.00009 -0.00013 3.89087 R22 2.68889 -0.00007 -0.00004 0.00001 -0.00004 2.68886 R23 2.63579 0.00023 -0.00010 0.00015 0.00004 2.63583 R24 2.33502 0.00006 0.00008 0.00000 0.00009 2.33511 R25 2.67549 -0.00001 -0.00010 -0.00000 -0.00010 2.67539 R26 1.91691 -0.00001 0.00001 -0.00002 -0.00001 1.91691 R27 2.60963 0.00006 -0.00002 -0.00004 -0.00007 2.60957 R28 2.57840 0.00015 0.00033 0.00015 0.00048 2.57888 R29 2.48629 -0.00004 -0.00006 -0.00012 -0.00019 2.48610 R30 1.91073 0.00000 0.00009 -0.00001 0.00008 1.91081 R31 1.90857 0.00001 0.00012 -0.00000 0.00012 1.90869 R32 2.55279 0.00004 -0.00002 0.00009 0.00007 2.55287 R33 2.05504 0.00005 0.00009 0.00009 0.00018 2.05522 R34 2.90550 0.00001 0.00010 0.00022 0.00032 2.90582 R35 2.63930 -0.00028 0.00002 -0.00022 -0.00019 2.63911 R36 2.06180 0.00001 -0.00003 0.00003 -0.00000 2.06179 R37 2.07155 0.00000 0.00001 0.00003 0.00004 2.07159 R38 3.21364 0.00015 -0.00019 0.00077 0.00059 3.21423 R39 3.91732 0.00018 -0.00020 0.00026 0.00005 3.91737 R40 4.00015 0.00006 0.00029 0.00002 0.00031 4.00046 R41 3.95214 0.00001 0.00058 -0.00024 0.00034 3.95247 R42 2.00102 -0.00013 0.00018 -0.00021 -0.00003 2.00099 R43 1.93172 -0.00001 -0.00003 0.00001 -0.00003 1.93170 R44 1.95673 0.00005 0.00003 0.00006 0.00009 1.95682 R45 1.92695 -0.00002 0.00002 -0.00004 -0.00002 1.92693 R46 1.95511 -0.00002 0.00015 -0.00012 0.00003 1.95513 R47 1.92943 -0.00001 0.00000 -0.00002 -0.00002 1.92941 R48 1.92690 -0.00001 -0.00000 -0.00002 -0.00002 1.92688 R49 2.00187 -0.00007 -0.00015 -0.00010 -0.00025 2.00162 R50 1.92942 0.00004 -0.00006 0.00007 0.00001 1.92943 R51 2.80919 0.00001 -0.00008 0.00002 -0.00006 2.80913 R52 2.87958 -0.00013 0.00016 -0.00033 -0.00017 2.87940 R53 3.11502 -0.00023 -0.00024 -0.00019 -0.00043 3.11460 R54 2.69438 0.00002 -0.00008 0.00017 0.00009 2.69446 R55 2.07594 -0.00004 0.00004 -0.00011 -0.00008 2.07586 R56 2.06864 -0.00000 0.00001 -0.00003 -0.00002 2.06863 R57 2.06795 -0.00000 0.00002 0.00000 0.00002 2.06797 R58 2.70184 -0.00002 0.00003 0.00002 0.00005 2.70189 R59 2.06713 0.00002 -0.00000 -0.00001 -0.00001 2.06712 R60 2.06773 0.00001 -0.00001 0.00000 -0.00001 2.06772 R61 2.07664 -0.00005 0.00004 -0.00008 -0.00004 2.07660 A1 2.17713 0.00018 0.00016 0.00011 0.00027 2.17740 A2 1.91752 0.00009 0.00001 -0.00006 -0.00005 1.91747 A3 1.95293 -0.00004 0.00004 -0.00002 0.00002 1.95295 A4 1.81628 -0.00015 -0.00020 -0.00025 -0.00045 1.81584 A5 1.81023 -0.00007 0.00015 0.00020 0.00035 1.81058 A6 1.73552 -0.00008 -0.00029 -0.00000 -0.00029 1.73523 A7 2.13371 0.00092 -0.00014 0.00036 0.00022 2.13393 A8 1.92882 0.00025 -0.00001 0.00004 0.00002 1.92884 A9 1.91592 0.00036 -0.00015 -0.00006 -0.00021 1.91571 A10 1.93140 -0.00100 -0.00028 0.00037 0.00009 1.93150 A11 1.88605 -0.00011 0.00024 -0.00026 -0.00002 1.88603 A12 1.92831 0.00033 0.00062 0.00013 0.00076 1.92907 A13 1.87191 0.00019 -0.00042 -0.00025 -0.00067 1.87124 A14 1.87414 0.00031 0.00016 -0.00027 -0.00011 1.87403 A15 1.94225 -0.00024 0.00030 0.00017 0.00047 1.94273 A16 2.04334 -0.00031 -0.00055 0.00026 -0.00029 2.04306 A17 1.88114 0.00010 -0.00034 0.00005 -0.00029 1.88085 A18 1.93246 0.00003 0.00060 -0.00043 0.00017 1.93262 A19 1.78480 0.00012 -0.00018 0.00023 0.00005 1.78485 A20 1.92581 -0.00019 -0.00014 0.00009 -0.00005 1.92576 A21 1.92170 -0.00002 0.00000 -0.00002 -0.00002 1.92168 A22 1.89122 -0.00041 0.00008 0.00040 0.00048 1.89169 A23 1.85816 0.00025 0.00030 -0.00026 0.00003 1.85819 A24 1.85967 0.00046 -0.00024 -0.00022 -0.00046 1.85921 A25 2.03482 0.00003 0.00028 0.00014 0.00042 2.03524 A26 1.89449 -0.00038 -0.00043 0.00000 -0.00042 1.89407 A27 2.11313 -0.00107 0.00029 -0.00014 0.00014 2.11327 A28 2.25400 0.00101 -0.00032 0.00062 0.00029 2.25429 A29 1.86404 0.00008 0.00008 0.00003 0.00010 1.86415 A30 2.14900 -0.00004 -0.00029 0.00039 0.00010 2.14911 A31 1.95833 0.00012 -0.00001 -0.00006 -0.00007 1.95826 A32 2.17446 -0.00008 0.00026 -0.00032 -0.00006 2.17440 A33 1.84913 0.00008 -0.00020 0.00024 0.00004 1.84917 A34 2.03540 -0.00028 0.00007 0.00040 0.00047 2.03586 A35 2.38065 0.00020 0.00006 -0.00105 -0.00099 2.37965 A36 2.27870 0.00010 -0.00020 0.00032 0.00011 2.27881 A37 1.89976 -0.00011 0.00020 -0.00026 -0.00006 1.89969 A38 2.09649 0.00001 0.00006 -0.00019 -0.00012 2.09637 A39 2.25428 -0.00002 -0.00012 0.00012 0.00000 2.25428 A40 1.92160 -0.00004 0.00007 0.00002 0.00009 1.92170 A41 2.10667 0.00006 0.00003 -0.00013 -0.00009 2.10658 A42 1.99718 -0.00003 0.00002 -0.00009 -0.00006 1.99712 A43 2.18698 0.00005 -0.00009 0.00011 0.00001 2.18699 A44 2.09903 -0.00002 0.00007 -0.00002 0.00005 2.09908 A45 2.04165 -0.00004 0.00001 -0.00005 -0.00005 2.04160 A46 2.15613 0.00004 0.00005 -0.00005 -0.00000 2.15613 A47 2.08510 0.00001 -0.00007 0.00011 0.00004 2.08514 A48 2.00284 -0.00000 -0.00019 -0.00042 -0.00061 2.00223 A49 2.09855 -0.00003 -0.00047 -0.00051 -0.00098 2.09757 A50 2.02441 -0.00002 -0.00056 -0.00048 -0.00103 2.02337 A51 1.98048 -0.00006 0.00005 -0.00002 0.00003 1.98051 A52 1.85246 -0.00016 -0.00006 0.00009 0.00002 1.85248 A53 2.21612 0.00017 0.00018 -0.00018 -0.00000 2.21612 A54 2.21409 -0.00001 -0.00010 0.00010 -0.00001 2.21408 A55 1.87254 -0.00010 -0.00008 0.00030 0.00022 1.87276 A56 1.76888 -0.00000 0.00022 -0.00051 -0.00029 1.76859 A57 2.01437 0.00010 0.00010 -0.00025 -0.00015 2.01422 A58 1.87717 -0.00008 -0.00026 0.00008 -0.00018 1.87699 A59 1.88042 -0.00006 0.00008 0.00022 0.00029 1.88071 A60 2.03999 0.00012 -0.00008 0.00017 0.00009 2.04008 A61 1.72839 -0.00019 -0.00042 0.00016 -0.00026 1.72813 A62 1.99671 0.00006 0.00026 -0.00029 -0.00003 1.99668 A63 1.91924 0.00006 -0.00004 0.00023 0.00019 1.91943 A64 1.97710 -0.00012 -0.00014 0.00015 0.00001 1.97711 A65 1.93225 0.00024 0.00017 -0.00004 0.00014 1.93238 A66 1.90476 -0.00004 0.00014 -0.00018 -0.00004 1.90471 A67 1.99642 -0.00088 -0.00007 -0.00056 -0.00063 1.99579 A68 1.61965 0.00013 0.00024 0.00018 0.00042 1.62007 A69 1.50856 -0.00009 -0.00035 -0.00001 -0.00036 1.50820 A70 1.46300 -0.00009 -0.00030 0.00019 -0.00011 1.46289 A71 1.71664 0.00006 0.00064 -0.00058 0.00005 1.71669 A72 2.08589 0.00007 -0.00023 -0.00010 -0.00033 2.08557 A73 1.91121 -0.00001 -0.00058 0.00028 -0.00030 1.91090 A74 1.85953 0.00008 -0.00005 0.00014 0.00009 1.85962 A75 1.80028 -0.00006 0.00030 -0.00002 0.00028 1.80055 A76 1.92455 -0.00006 0.00077 -0.00012 0.00065 1.92520 A77 1.87314 -0.00003 -0.00024 -0.00020 -0.00044 1.87270 A78 2.01149 0.00003 -0.00013 0.00024 0.00011 2.01160 A79 1.82553 -0.00003 -0.00009 -0.00013 -0.00022 1.82531 A80 1.95375 -0.00001 0.00020 -0.00030 -0.00011 1.95365 A81 1.88680 0.00000 -0.00015 -0.00014 -0.00029 1.88651 A82 1.88249 0.00000 0.00001 0.00010 0.00011 1.88260 A83 1.89989 0.00002 0.00017 0.00023 0.00040 1.90029 A84 2.01676 -0.00001 -0.00078 0.00066 -0.00012 2.01664 A85 1.73203 0.00009 -0.00026 -0.00014 -0.00040 1.73163 A86 2.02759 -0.00001 0.00092 -0.00049 0.00043 2.02802 A87 1.89431 -0.00005 0.00005 0.00026 0.00031 1.89461 A88 1.87444 0.00001 -0.00003 -0.00009 -0.00012 1.87432 A89 1.90937 -0.00003 0.00009 -0.00020 -0.00012 1.90925 A90 1.87144 -0.00002 -0.00049 0.00005 -0.00044 1.87100 A91 1.85844 -0.00014 0.00016 -0.00012 0.00004 1.85848 A92 1.74222 -0.00011 -0.00002 -0.00033 -0.00034 1.74188 A93 2.16941 0.00000 0.00029 -0.00011 0.00018 2.16959 A94 1.96009 0.00003 0.00039 -0.00004 0.00035 1.96043 A95 1.81398 0.00021 -0.00039 0.00048 0.00009 1.81407 A96 2.04830 -0.00021 0.00030 -0.00082 -0.00053 2.04777 A97 1.93869 -0.00003 0.00021 -0.00014 0.00007 1.93875 A98 1.86792 0.00003 -0.00017 0.00014 -0.00003 1.86789 A99 1.93752 -0.00001 0.00021 -0.00022 -0.00001 1.93751 A100 1.90299 0.00002 -0.00007 0.00022 0.00015 1.90314 A101 1.89823 0.00003 -0.00016 0.00023 0.00008 1.89831 A102 1.91817 -0.00003 -0.00003 -0.00024 -0.00026 1.91790 A103 2.04562 -0.00009 -0.00012 -0.00010 -0.00022 2.04539 A104 1.93372 -0.00000 -0.00008 0.00005 -0.00003 1.93369 A105 1.87043 0.00002 0.00008 -0.00006 0.00001 1.87044 A106 1.93724 -0.00001 -0.00014 0.00000 -0.00013 1.93711 A107 1.91694 -0.00004 0.00003 -0.00006 -0.00004 1.91690 A108 1.90409 0.00002 0.00003 0.00010 0.00013 1.90421 A109 1.90098 0.00000 0.00008 -0.00003 0.00006 1.90103 A110 3.22520 -0.00003 0.00028 -0.00059 -0.00031 3.22489 A111 3.17964 -0.00003 0.00034 -0.00040 -0.00006 3.17958 A112 2.88266 -0.00007 -0.00014 0.00009 -0.00005 2.88261 A113 3.05072 -0.00000 -0.00076 0.00076 -0.00000 3.05072 D1 0.08233 0.00016 -0.00070 0.00027 -0.00043 0.08190 D2 2.44998 0.00035 -0.00063 0.00017 -0.00046 2.44952 D3 -1.96872 0.00021 -0.00061 0.00032 -0.00029 -1.96901 D4 -0.61232 0.00005 -0.00119 0.00224 0.00105 -0.61127 D5 -3.00188 -0.00010 -0.00157 0.00195 0.00038 -3.00150 D6 1.41191 0.00010 -0.00132 0.00217 0.00085 1.41276 D7 0.69768 0.00015 -0.00194 -0.00053 -0.00247 0.69520 D8 -1.38098 -0.00009 -0.00213 -0.00019 -0.00232 -1.38330 D9 2.83940 0.00006 -0.00135 -0.00008 -0.00143 2.83797 D10 3.06019 0.00005 0.00089 0.00028 0.00117 3.06136 D11 -1.16818 0.00022 0.00074 0.00028 0.00102 -1.16716 D12 0.87510 -0.00002 0.00035 0.00090 0.00125 0.87635 D13 -1.08098 -0.00009 0.00111 0.00068 0.00179 -1.07919 D14 0.97384 0.00008 0.00096 0.00067 0.00163 0.97547 D15 3.01711 -0.00016 0.00057 0.00129 0.00187 3.01898 D16 0.97074 0.00007 0.00149 0.00029 0.00178 0.97252 D17 3.02556 0.00024 0.00134 0.00028 0.00163 3.02719 D18 -1.21435 0.00000 0.00095 0.00091 0.00186 -1.21249 D19 2.48623 -0.00045 -0.00058 -0.00024 -0.00082 2.48542 D20 -1.74638 -0.00015 -0.00042 -0.00044 -0.00086 -1.74723 D21 0.29113 -0.00002 0.00003 -0.00079 -0.00076 0.29037 D22 -0.82609 0.00023 -0.00039 -0.00019 -0.00058 -0.82666 D23 -2.79171 0.00035 -0.00017 -0.00016 -0.00033 -2.79204 D24 1.26969 0.00014 -0.00029 0.00016 -0.00014 1.26956 D25 -2.98171 0.00003 -0.00070 0.00035 -0.00035 -2.98206 D26 1.33585 0.00015 -0.00047 0.00037 -0.00010 1.33575 D27 -0.88593 -0.00006 -0.00060 0.00069 0.00009 -0.88583 D28 1.30125 -0.00016 -0.00046 0.00035 -0.00011 1.30115 D29 -0.66437 -0.00003 -0.00023 0.00037 0.00014 -0.66423 D30 -2.88615 -0.00025 -0.00036 0.00069 0.00033 -2.88582 D31 2.42988 0.00027 0.00072 0.00106 0.00178 2.43166 D32 -1.82568 0.00059 0.00047 0.00101 0.00149 -1.82419 D33 0.20912 0.00007 0.00017 0.00108 0.00125 0.21037 D34 0.48308 -0.00002 -0.00030 -0.00184 -0.00214 0.48094 D35 -3.04654 -0.00001 -0.00013 -0.00006 -0.00019 -3.04673 D36 2.55050 -0.00001 -0.00039 -0.00178 -0.00216 2.54834 D37 -0.97912 0.00000 -0.00022 0.00001 -0.00022 -0.97933 D38 -1.52813 0.00009 -0.00046 -0.00174 -0.00221 -1.53034 D39 1.22544 0.00010 -0.00030 0.00004 -0.00026 1.22518 D40 -0.61273 -0.00004 -0.00015 -0.00097 -0.00113 -0.61385 D41 -2.72049 0.00019 0.00016 -0.00113 -0.00097 -2.72145 D42 1.41221 0.00016 -0.00018 -0.00086 -0.00103 1.41118 D43 -2.76438 -0.00025 -0.00058 -0.00083 -0.00141 -2.76579 D44 1.41104 -0.00001 -0.00026 -0.00098 -0.00125 1.40979 D45 -0.73945 -0.00004 -0.00060 -0.00071 -0.00131 -0.74076 D46 1.41989 -0.00058 -0.00012 -0.00064 -0.00076 1.41912 D47 -0.68787 -0.00035 0.00020 -0.00080 -0.00060 -0.68848 D48 -2.83836 -0.00038 -0.00014 -0.00053 -0.00067 -2.83903 D49 -0.26710 0.00019 0.00094 0.00098 0.00192 -0.26518 D50 2.82023 0.00025 0.00023 0.00116 0.00139 2.82162 D51 -3.09716 -0.00008 0.00090 -0.00058 0.00032 -3.09683 D52 -0.00982 -0.00002 0.00019 -0.00040 -0.00021 -0.01003 D53 -2.81417 0.00025 -0.00036 -0.00074 -0.00110 -2.81527 D54 0.36034 0.00019 -0.00069 -0.00091 -0.00159 0.35875 D55 -0.01792 0.00001 -0.00016 0.00079 0.00063 -0.01729 D56 -3.12659 -0.00004 -0.00049 0.00063 0.00014 -3.12646 D57 0.03342 0.00002 -0.00014 -0.00017 -0.00031 0.03311 D58 -2.93878 -0.00001 0.00022 0.00184 0.00205 -2.93673 D59 3.11982 0.00008 -0.00088 0.00004 -0.00084 3.11898 D60 0.14762 0.00005 -0.00053 0.00205 0.00152 0.14914 D61 2.95685 0.00000 0.00055 -0.00048 0.00007 2.95692 D62 -0.04401 -0.00001 0.00003 0.00068 0.00071 -0.04330 D63 -0.40507 -0.00003 0.00007 -0.00282 -0.00274 -0.40781 D64 2.87726 -0.00004 -0.00044 -0.00165 -0.00209 2.87516 D65 0.96989 -0.00002 -0.00071 -0.00050 -0.00121 0.96869 D66 -2.26877 -0.00001 -0.00152 0.00033 -0.00119 -2.26996 D67 -1.93443 -0.00002 -0.00017 0.00205 0.00188 -1.93255 D68 1.11010 -0.00001 -0.00099 0.00288 0.00189 1.11199 D69 -1.94660 0.00002 0.00001 -0.00276 -0.00276 -1.94936 D70 0.00447 -0.00001 -0.00032 -0.00231 -0.00263 0.00184 D71 2.00071 0.00002 -0.00012 -0.00281 -0.00293 1.99778 D72 1.38768 -0.00003 0.00045 -0.00007 0.00037 1.38806 D73 -2.94443 -0.00006 0.00012 0.00039 0.00050 -2.94393 D74 -0.94819 -0.00003 0.00032 -0.00012 0.00020 -0.94799 D75 -0.03546 -0.00000 -0.00045 0.00115 0.00071 -0.03476 D76 -3.13853 -0.00001 -0.00023 0.00098 0.00075 -3.13777 D77 2.95206 0.00000 0.00013 -0.00012 0.00001 2.95206 D78 -0.15101 -0.00001 0.00034 -0.00029 0.00005 -0.15095 D79 0.03841 -0.00001 0.00009 -0.00092 -0.00084 0.03757 D80 -3.13606 0.00005 0.00043 -0.00077 -0.00034 -3.13640 D81 -2.97967 -0.00003 -0.00034 0.00005 -0.00029 -2.97997 D82 0.12905 0.00003 -0.00000 0.00021 0.00020 0.12925 D83 -3.05511 0.00001 -0.00087 0.00049 -0.00038 -3.05549 D84 0.08836 -0.00001 -0.00048 0.00020 -0.00027 0.08809 D85 0.12122 0.00000 -0.00067 0.00033 -0.00034 0.12088 D86 -3.01849 -0.00001 -0.00028 0.00005 -0.00023 -3.01872 D87 -3.09426 0.00001 0.00058 0.00008 0.00065 -3.09360 D88 0.02070 0.00001 0.00023 0.00005 0.00028 0.02098 D89 0.04932 0.00000 0.00099 -0.00022 0.00077 0.05009 D90 -3.11891 -0.00000 0.00065 -0.00025 0.00040 -3.11851 D91 -2.99952 0.00005 0.00233 0.00085 0.00317 -2.99634 D92 -0.45438 -0.00004 0.00009 -0.00170 -0.00161 -0.45599 D93 0.16758 0.00005 0.00265 0.00088 0.00353 0.17111 D94 2.71271 -0.00003 0.00042 -0.00167 -0.00125 2.71146 D95 -0.06255 0.00001 0.00016 -0.00017 -0.00001 -0.06256 D96 3.05178 0.00001 -0.00019 -0.00021 -0.00039 3.05139 D97 3.09059 0.00004 0.00013 0.00024 0.00037 3.09095 D98 -0.01148 -0.00002 -0.00027 0.00004 -0.00023 -0.01171 D99 0.77033 -0.00007 0.00022 0.00027 0.00049 0.77082 D100 2.89241 -0.00017 0.00021 0.00010 0.00030 2.89272 D101 -1.24461 -0.00013 0.00042 -0.00006 0.00036 -1.24425 D102 -1.19178 0.00007 0.00031 0.00012 0.00043 -1.19135 D103 0.93030 -0.00003 0.00030 -0.00005 0.00025 0.93054 D104 3.07646 0.00001 0.00051 -0.00020 0.00030 3.07677 D105 2.97531 0.00013 0.00047 -0.00034 0.00013 2.97544 D106 -1.18579 0.00003 0.00046 -0.00051 -0.00006 -1.18585 D107 0.96037 0.00007 0.00067 -0.00067 -0.00000 0.96037 D108 -2.70787 0.00025 -0.00111 0.00178 0.00067 -2.70720 D109 -0.61640 0.00013 -0.00110 0.00217 0.00107 -0.61533 D110 1.49798 0.00006 -0.00144 0.00257 0.00113 1.49911 D111 2.66179 0.00013 0.00175 -0.00150 0.00025 2.66204 D112 0.30580 0.00025 0.00162 -0.00131 0.00031 0.30611 D113 -1.57605 0.00011 0.00200 -0.00167 0.00033 -1.57572 D114 0.37104 0.00007 0.00101 0.00238 0.00339 0.37443 D115 2.43999 0.00003 0.00076 0.00252 0.00328 2.44326 D116 -1.82267 0.00003 0.00016 0.00249 0.00266 -1.82001 D117 -3.03560 0.00001 0.00081 0.00256 0.00337 -3.03223 D118 -0.96665 -0.00003 0.00056 0.00270 0.00325 -0.96340 D119 1.05388 -0.00004 -0.00004 0.00267 0.00263 1.05652 D120 -2.55481 0.00004 0.00336 0.00141 0.00477 -2.55003 D121 -0.51433 0.00004 0.00280 0.00152 0.00432 -0.51001 D122 1.53475 0.00004 0.00304 0.00162 0.00466 1.53941 D123 -0.52355 0.00001 0.00285 0.00186 0.00471 -0.51884 D124 1.51693 0.00000 0.00229 0.00197 0.00426 1.52119 D125 -2.71718 0.00000 0.00252 0.00207 0.00460 -2.71258 D126 1.50931 -0.00001 0.00234 0.00180 0.00414 1.51344 D127 -2.73340 -0.00001 0.00178 0.00190 0.00368 -2.72971 D128 -0.68432 -0.00001 0.00201 0.00201 0.00402 -0.68029 D129 -2.97756 -0.00004 0.00194 -0.00052 0.00141 -2.97614 D130 -0.90854 -0.00004 0.00161 -0.00065 0.00097 -0.90757 D131 1.14582 -0.00005 0.00186 -0.00060 0.00126 1.14708 D132 0.42297 0.00003 0.00207 -0.00061 0.00147 0.42443 D133 2.49198 0.00002 0.00175 -0.00073 0.00102 2.49300 D134 -1.73684 0.00002 0.00200 -0.00069 0.00131 -1.73553 D135 -3.02270 -0.00000 0.00066 -0.00240 -0.00174 -3.02444 D136 -1.00214 -0.00001 0.00024 -0.00191 -0.00167 -1.00381 D137 1.04089 0.00000 0.00057 -0.00245 -0.00187 1.03902 D138 0.20977 -0.00000 0.00143 -0.00316 -0.00174 0.20803 D139 2.23033 -0.00001 0.00100 -0.00267 -0.00167 2.22866 D140 -2.00982 0.00001 0.00134 -0.00321 -0.00187 -2.01170 D141 -1.38086 0.00003 -0.00247 0.00663 0.00416 -1.37670 D142 0.59694 -0.00004 -0.00290 0.00651 0.00361 0.60055 D143 2.98505 0.00016 -0.00254 0.00674 0.00420 2.98925 D144 1.22390 -0.00001 -0.00238 -0.00129 -0.00366 1.22024 D145 -2.98380 0.00002 -0.00245 -0.00101 -0.00346 -2.98726 D146 -0.89056 -0.00001 -0.00247 -0.00134 -0.00380 -0.89437 D147 0.84577 0.00001 -0.00024 -0.00146 -0.00170 0.84408 D148 2.93688 -0.00003 -0.00020 -0.00155 -0.00175 2.93513 D149 -1.27255 -0.00001 -0.00013 -0.00162 -0.00175 -1.27429 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.011335 0.001800 NO RMS Displacement 0.002119 0.001200 NO Predicted change in Energy=-3.402377D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:42:08 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.091878 14.153986 -1.563764 2 8 0 21.032358 13.888697 -2.684709 3 8 0 20.175656 13.505627 -0.188213 4 8 0 20.044723 15.802365 -1.235560 5 6 0 20.747917 16.760431 -2.032702 6 1 0 20.681177 16.499663 -3.093483 7 1 0 21.807618 16.770660 -1.751153 8 6 0 20.203739 18.163468 -1.792036 9 1 0 20.831872 18.861349 -2.362666 10 8 0 18.822341 18.294197 -2.287237 11 6 0 18.065517 19.103348 -1.418322 12 1 0 17.417965 19.767996 -1.993254 13 7 0 17.151634 18.207841 -0.605677 14 6 0 17.487692 16.919403 -0.340151 15 1 0 18.271258 16.391569 -0.868097 16 7 0 16.795635 16.420324 0.672535 17 6 0 15.927082 17.421201 1.069303 18 6 0 14.822690 17.386349 1.965795 19 8 0 14.351919 16.427562 2.587099 20 7 0 14.226407 18.667416 2.053438 21 1 0 13.479398 18.736578 2.736202 22 6 0 14.584701 19.767731 1.299858 23 7 0 13.933969 20.937730 1.564451 24 1 0 14.124672 21.684907 0.910386 25 1 0 13.004878 20.923738 1.960385 26 7 0 15.525233 19.743871 0.380289 27 6 0 16.163690 18.556458 0.294229 28 6 0 20.071956 18.618928 -0.337037 29 1 0 19.584635 17.815477 0.210508 30 6 0 19.059990 19.768935 -0.470876 31 1 0 18.633458 20.081262 0.483547 32 1 0 19.520243 20.635612 -0.959525 33 8 0 21.274493 18.908092 0.311544 34 78 0 17.442637 14.620594 1.435205 35 7 0 19.354955 15.339862 1.785846 36 7 0 15.434717 13.974333 1.256084 37 7 0 18.341256 12.750791 1.701557 38 1 0 17.746032 11.945506 1.509378 39 1 0 19.082396 12.809770 0.947131 40 1 0 18.789137 12.590544 2.604987 41 1 0 15.225915 13.076875 1.692818 42 1 0 14.882327 14.703237 1.739805 43 1 0 15.135291 13.925465 0.281200 44 1 0 19.511735 16.383521 1.871991 45 1 0 19.696720 14.978610 2.678935 46 1 0 19.959105 14.945839 1.042863 47 15 0 21.211801 18.758251 2.004667 48 8 0 22.585029 18.427356 2.467835 49 8 0 19.975248 17.925466 2.319486 50 8 0 20.768795 20.294185 2.406076 51 6 0 21.787772 21.291539 2.402164 52 1 0 22.119287 21.513728 1.378723 53 1 0 21.353217 22.195375 2.840964 54 1 0 22.652897 20.970916 2.990643 55 8 0 18.512154 13.921332 -2.013411 56 6 0 18.156077 14.270257 -3.353457 57 1 0 18.869659 13.848457 -4.067205 58 1 0 17.158681 13.860663 -3.539693 59 1 0 18.122663 15.361271 -3.480446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023391 0.0940285 0.0687104 Leave Link 202 at Mon Dec 8 20:42:08 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.6554705179 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:42:08 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= 19306 NPrTT= 120500 LenC2= 16230 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.71D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:42:08 2025, MaxMem= 4026531840 cpu: 10.6 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:42:08 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002182 0.002005 -0.003721 Rot= 1.000000 -0.000058 0.000005 0.000031 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:42:09 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52031212222 DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52031212222 IErMin= 1 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.266 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=4.21D-04 OVMax= 8.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -2465.52033148022 Delta-E= -0.000019358002 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52033148022 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.103D+01 Coeff: -0.325D-01 0.103D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.56D-04 DE=-1.94D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.05D+00 E= -2465.52033122910 Delta-E= 0.000000251117 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.52033148022 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.665D+00 0.376D+00 Coeff: -0.410D-01 0.665D+00 0.376D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.16D-04 DE= 2.51D-07 OVMax= 1.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 1.07D+00 4.42D-01 E= -2465.52033182510 Delta-E= -0.000000595997 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52033182510 IErMin= 4 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.208D+00 0.173D+00 0.635D+00 Coeff: -0.155D-01 0.208D+00 0.173D+00 0.635D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.52D-05 DE=-5.96D-07 OVMax= 4.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.08D+00 4.70D-01 7.52D-01 E= -2465.52033183497 Delta-E= -0.000000009866 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52033183497 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.591D-01 0.682D-01 0.399D+00 0.479D+00 Coeff: -0.518D-02 0.591D-01 0.682D-01 0.399D+00 0.479D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=9.00D-06 DE=-9.87D-09 OVMax= 1.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.08D+00 4.73D-01 8.11D-01 5.93D-01 E= -2465.52033183861 Delta-E= -0.000000003644 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52033183861 IErMin= 6 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-03 0.160D-02 0.131D-01 0.138D+00 0.293D+00 0.555D+00 Coeff: -0.615D-03 0.160D-02 0.131D-01 0.138D+00 0.293D+00 0.555D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=3.11D-06 DE=-3.64D-09 OVMax= 7.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 1.08D+00 4.78D-01 8.25D-01 6.72D-01 CP: 6.16D-01 E= -2465.52033183902 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52033183902 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.484D-02 0.154D-02 0.482D-01 0.135D+00 0.340D+00 Coeff-Com: 0.480D+00 Coeff: 0.114D-03-0.484D-02 0.154D-02 0.482D-01 0.135D+00 0.340D+00 Coeff: 0.480D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=8.93D-07 DE=-4.10D-10 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.08D+00 4.78D-01 8.28D-01 6.72D-01 CP: 6.79D-01 6.46D-01 E= -2465.52033183903 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52033183903 IErMin= 8 ErrMin= 8.32D-08 ErrMax= 8.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.315D-02-0.791D-03 0.111D-01 0.433D-01 0.130D+00 Coeff-Com: 0.276D+00 0.544D+00 Coeff: 0.144D-03-0.315D-02-0.791D-03 0.111D-01 0.433D-01 0.130D+00 Coeff: 0.276D+00 0.544D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=3.47D-07 DE=-1.36D-11 OVMax= 7.52D-07 SCF Done: E(RB3LYP) = -2465.52033184 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0386 KE= 2.373856903695D+03 PE=-1.563492512867D+04 EE= 5.862892422619D+03 Leave Link 502 at Mon Dec 8 20:42:34 2025, MaxMem= 4026531840 cpu: 603.2 elap: 25.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:42:34 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= 19306 NPrTT= 120500 LenC2= 16230 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:42:34 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:42:35 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:42:45 2025, MaxMem= 4026531840 cpu: 251.6 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.33031075D+00 1.35364840D-02 4.96296968D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000033027 -0.000025269 -0.000050447 2 8 -0.000013511 0.000001290 0.000024158 3 8 -0.000141609 -0.000004212 0.000047269 4 8 0.000165581 0.000012090 -0.000012469 5 6 -0.000206187 -0.000015814 0.000017471 6 1 0.000011627 -0.000010053 -0.000014861 7 1 0.000011615 0.000009822 -0.000040530 8 6 0.000003145 -0.000057420 -0.000016710 9 1 0.000032187 0.000028334 0.000034157 10 8 -0.000008374 -0.000043172 0.000007305 11 6 -0.000172505 -0.000049399 -0.000335984 12 1 -0.000015953 -0.000000348 0.000018606 13 7 0.000202464 0.000060427 0.000415527 14 6 0.000112232 0.000119066 0.000172821 15 1 -0.000024680 -0.000018148 -0.000004010 16 7 0.000212186 0.000198003 -0.000273853 17 6 -0.000165880 -0.000212535 0.000115278 18 6 -0.000024069 0.000036983 -0.000011080 19 8 0.000012958 -0.000042076 0.000003494 20 7 0.000003191 -0.000034207 0.000000032 21 1 0.000012505 0.000005456 0.000007190 22 6 0.000064171 -0.000018461 -0.000064673 23 7 -0.000015330 0.000060026 0.000081891 24 1 -0.000004888 -0.000009298 -0.000006522 25 1 -0.000014689 -0.000007329 -0.000038292 26 7 -0.000058674 0.000038441 0.000006035 27 6 -0.000042108 -0.000049289 -0.000135208 28 6 0.000041103 0.000370964 0.000292581 29 1 0.000025798 0.000012132 -0.000012105 30 6 0.000026708 -0.000132744 -0.000128790 31 1 -0.000026552 0.000016278 -0.000001433 32 1 0.000011477 -0.000015364 0.000014340 33 8 0.000079015 -0.000182376 -0.000255497 34 78 -0.000074658 -0.000012929 0.000052872 35 7 0.000036111 0.000011566 -0.000077135 36 7 -0.000040408 -0.000023741 0.000006716 37 7 -0.000013640 0.000064759 -0.000080406 38 1 0.000015131 0.000001454 -0.000017406 39 1 -0.000034619 -0.000061811 0.000011887 40 1 0.000014734 0.000020913 0.000033955 41 1 0.000002450 0.000005492 -0.000008398 42 1 0.000014998 -0.000003126 -0.000008442 43 1 -0.000002768 0.000011315 0.000010914 44 1 0.000068014 -0.000106280 0.000022035 45 1 0.000012832 0.000028178 0.000004892 46 1 0.000010255 0.000051550 0.000047534 47 15 -0.000294977 0.000044242 0.000205658 48 8 0.000025341 0.000038180 0.000039311 49 8 0.000125859 -0.000015395 -0.000048311 50 8 -0.000015459 -0.000110178 -0.000005693 51 6 0.000058879 0.000032080 -0.000078144 52 1 -0.000034273 -0.000029500 0.000022697 53 1 0.000017109 0.000002772 0.000011047 54 1 -0.000012776 -0.000005034 0.000010320 55 8 0.000054566 0.000032422 -0.000005751 56 6 0.000012941 0.000057259 0.000022506 57 1 -0.000003027 -0.000024309 -0.000017144 58 1 0.000002731 -0.000016117 -0.000022332 59 1 -0.000005265 -0.000035561 0.000011124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415527 RMS 0.000090391 Leave Link 716 at Mon Dec 8 20:42:45 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000566569 RMS 0.000090497 Search for a local minimum. Step number 128 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90497D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 DE= -4.13D-06 DEPred=-3.40D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 2.8177D+00 6.9646D-02 Trust test= 1.21D+00 RLast= 2.32D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 1 Eigenvalues --- 0.00113 0.00171 0.00237 0.00253 0.00326 Eigenvalues --- 0.00425 0.00620 0.00632 0.00757 0.01012 Eigenvalues --- 0.01166 0.01345 0.01427 0.01468 0.01669 Eigenvalues --- 0.01686 0.01758 0.01896 0.02017 0.02077 Eigenvalues --- 0.02239 0.02359 0.02488 0.02758 0.02834 Eigenvalues --- 0.03066 0.03300 0.03376 0.03495 0.03625 Eigenvalues --- 0.03800 0.03924 0.04027 0.04418 0.04568 Eigenvalues --- 0.04768 0.05099 0.05250 0.05614 0.05917 Eigenvalues --- 0.05995 0.06083 0.06337 0.06718 0.06936 Eigenvalues --- 0.07038 0.07613 0.08128 0.08709 0.09358 Eigenvalues --- 0.09886 0.09923 0.10224 0.10299 0.10486 Eigenvalues --- 0.11021 0.11502 0.11869 0.12060 0.12400 Eigenvalues --- 0.12523 0.13452 0.14312 0.14562 0.14974 Eigenvalues --- 0.15001 0.15242 0.15521 0.15721 0.15730 Eigenvalues --- 0.15773 0.15908 0.15949 0.15981 0.16021 Eigenvalues --- 0.16084 0.16095 0.16167 0.16435 0.16492 Eigenvalues --- 0.16628 0.16733 0.16925 0.17332 0.18010 Eigenvalues --- 0.18418 0.19244 0.19766 0.20017 0.20782 Eigenvalues --- 0.21320 0.22309 0.22416 0.22906 0.23454 Eigenvalues --- 0.24149 0.24306 0.24363 0.24813 0.24965 Eigenvalues --- 0.25172 0.25319 0.26329 0.26869 0.27249 Eigenvalues --- 0.27690 0.28623 0.29560 0.30149 0.30649 Eigenvalues --- 0.31549 0.32822 0.33403 0.33575 0.33645 Eigenvalues --- 0.34188 0.34220 0.34308 0.34345 0.34366 Eigenvalues --- 0.34439 0.34451 0.34499 0.34625 0.34644 Eigenvalues --- 0.34753 0.35192 0.35623 0.35788 0.36238 Eigenvalues --- 0.36473 0.37008 0.37307 0.39570 0.40259 Eigenvalues --- 0.41115 0.42119 0.42622 0.43007 0.43271 Eigenvalues --- 0.43408 0.43484 0.43595 0.43758 0.43955 Eigenvalues --- 0.44298 0.44394 0.44638 0.45797 0.47040 Eigenvalues --- 0.47562 0.48552 0.49888 0.50080 0.52128 Eigenvalues --- 0.54674 0.56679 0.58617 0.59859 0.62862 Eigenvalues --- 0.65345 0.66839 0.66895 0.72569 0.74994 Eigenvalues --- 0.80105 0.92429 1.30574 1.55569 5.67290 Eigenvalues --- 17.57189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 RFO step: Lambda=-5.69991104D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -4.13D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1147390650D-02 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 1.51D-05 Info= 0 Equed=N FErr= 2.95D-14 BErr= 1.10D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.99711 0.22723 -0.02845 -0.28529 -0.03757 RFO-DIIS coefs: 0.12698 Iteration 1 RMS(Cart)= 0.00329412 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 ITry= 1 IFail=0 DXMaxC= 2.20D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00003 0.00002 -0.00003 -0.00001 2.81015 R2 2.87805 0.00004 0.00002 -0.00000 0.00001 2.87807 R3 3.17738 0.00001 0.00039 0.00013 0.00052 3.17790 R4 3.13480 -0.00006 -0.00027 -0.00006 -0.00033 3.13447 R5 2.70423 -0.00002 -0.00007 -0.00019 -0.00026 2.70397 R6 2.06811 0.00002 -0.00007 0.00007 0.00000 2.06812 R7 2.07211 0.00000 0.00010 0.00006 0.00016 2.07226 R8 2.87994 -0.00003 -0.00008 -0.00001 -0.00009 2.87985 R9 2.07630 0.00002 -0.00005 0.00009 0.00004 2.07633 R10 2.78411 -0.00007 0.00012 -0.00005 0.00007 2.78418 R11 2.89186 0.00007 -0.00004 0.00012 0.00008 2.89194 R12 2.66077 -0.00007 -0.00052 0.00012 -0.00040 2.66037 R13 2.06286 -0.00000 -0.00002 -0.00003 -0.00005 2.06281 R14 2.86436 -0.00009 0.00091 -0.00023 0.00068 2.86503 R15 2.88432 -0.00003 -0.00016 0.00003 -0.00014 2.88418 R16 2.56579 -0.00015 -0.00010 -0.00002 -0.00012 2.56568 R17 2.60987 0.00002 -0.00020 0.00005 -0.00015 2.60973 R18 2.04520 -0.00001 0.00006 -0.00008 -0.00002 2.04518 R19 2.50241 -0.00030 0.00029 -0.00028 0.00000 2.50241 R20 2.61409 0.00000 -0.00007 0.00002 -0.00006 2.61403 R21 3.89087 0.00001 0.00028 -0.00010 0.00019 3.89105 R22 2.68886 -0.00004 0.00004 -0.00010 -0.00005 2.68880 R23 2.63583 0.00013 -0.00002 0.00011 0.00010 2.63593 R24 2.33511 0.00003 -0.00003 0.00015 0.00012 2.33523 R25 2.67539 -0.00001 -0.00003 -0.00011 -0.00013 2.67526 R26 1.91691 -0.00000 0.00001 -0.00001 -0.00000 1.91690 R27 2.60957 0.00006 -0.00008 0.00006 -0.00002 2.60955 R28 2.57888 0.00006 0.00040 -0.00016 0.00024 2.57912 R29 2.48610 -0.00000 -0.00013 0.00002 -0.00011 2.48599 R30 1.91081 -0.00000 0.00010 -0.00006 0.00004 1.91085 R31 1.90869 -0.00000 0.00014 -0.00008 0.00006 1.90875 R32 2.55287 0.00004 0.00003 0.00001 0.00004 2.55291 R33 2.05522 -0.00003 0.00012 0.00000 0.00012 2.05534 R34 2.90582 -0.00003 0.00012 0.00009 0.00021 2.90603 R35 2.63911 -0.00014 -0.00020 0.00009 -0.00011 2.63900 R36 2.06179 0.00001 0.00001 0.00001 0.00002 2.06181 R37 2.07159 -0.00001 0.00002 -0.00001 0.00001 2.07160 R38 3.21423 0.00017 0.00056 -0.00020 0.00036 3.21459 R39 3.91737 0.00011 -0.00013 0.00042 0.00029 3.91766 R40 4.00046 0.00003 0.00023 -0.00001 0.00022 4.00068 R41 3.95247 -0.00004 0.00015 -0.00008 0.00007 3.95255 R42 2.00099 -0.00009 0.00005 -0.00021 -0.00016 2.00083 R43 1.93170 -0.00000 -0.00000 -0.00004 -0.00004 1.93166 R44 1.95682 -0.00005 -0.00005 0.00009 0.00004 1.95687 R45 1.92693 -0.00001 -0.00001 -0.00001 -0.00002 1.92691 R46 1.95513 -0.00001 -0.00001 0.00008 0.00007 1.95521 R47 1.92941 -0.00001 0.00000 -0.00002 -0.00002 1.92939 R48 1.92688 -0.00001 -0.00001 -0.00001 -0.00002 1.92686 R49 2.00162 -0.00004 -0.00021 0.00008 -0.00014 2.00148 R50 1.92943 0.00003 0.00001 0.00003 0.00004 1.92947 R51 2.80913 0.00003 -0.00014 0.00009 -0.00005 2.80909 R52 2.87940 -0.00010 -0.00011 -0.00010 -0.00021 2.87919 R53 3.11460 -0.00012 -0.00039 0.00023 -0.00016 3.11444 R54 2.69446 0.00002 0.00005 0.00009 0.00014 2.69461 R55 2.07586 -0.00004 -0.00007 -0.00005 -0.00012 2.07575 R56 2.06863 -0.00000 0.00003 -0.00001 0.00002 2.06865 R57 2.06797 -0.00000 0.00001 -0.00003 -0.00002 2.06796 R58 2.70189 0.00000 0.00007 -0.00002 0.00005 2.70194 R59 2.06712 0.00002 -0.00001 0.00002 0.00001 2.06713 R60 2.06772 0.00001 0.00001 -0.00000 0.00001 2.06772 R61 2.07660 -0.00004 -0.00002 -0.00005 -0.00007 2.07652 A1 2.17740 0.00009 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-3.11851 -0.00000 -0.00015 0.00035 0.00021 -3.11831 D91 -2.99634 0.00001 0.00206 0.00001 0.00207 -2.99428 D92 -0.45599 -0.00003 -0.00141 0.00130 -0.00011 -0.45610 D93 0.17111 0.00001 0.00235 -0.00004 0.00231 0.17342 D94 2.71146 -0.00004 -0.00112 0.00126 0.00014 2.71159 D95 -0.06256 -0.00000 0.00008 0.00003 0.00012 -0.06244 D96 3.05139 0.00000 -0.00023 0.00008 -0.00015 3.05124 D97 3.09095 0.00000 0.00022 0.00021 0.00043 3.09138 D98 -0.01171 -0.00000 -0.00013 0.00005 -0.00008 -0.01179 D99 0.77082 -0.00003 -0.00029 0.00041 0.00013 0.77095 D100 2.89272 -0.00009 -0.00018 0.00009 -0.00009 2.89263 D101 -1.24425 -0.00007 -0.00001 -0.00003 -0.00005 -1.24429 D102 -1.19135 0.00004 -0.00020 0.00021 0.00001 -1.19134 D103 0.93054 -0.00002 -0.00009 -0.00011 -0.00020 0.93034 D104 3.07677 -0.00000 0.00008 -0.00024 -0.00016 3.07661 D105 2.97544 0.00008 -0.00037 0.00032 -0.00005 2.97539 D106 -1.18585 0.00002 -0.00026 0.00000 -0.00026 -1.18611 D107 0.96037 0.00004 -0.00010 -0.00012 -0.00022 0.96015 D108 -2.70720 0.00006 -0.00154 0.00036 -0.00118 -2.70837 D109 -0.61533 0.00001 -0.00146 0.00032 -0.00114 -0.61647 D110 1.49911 -0.00003 -0.00160 0.00048 -0.00111 1.49800 D111 2.66204 0.00011 0.00339 0.00190 0.00530 2.66733 D112 0.30611 0.00013 0.00314 0.00200 0.00515 0.31126 D113 -1.57572 0.00005 0.00351 0.00157 0.00507 -1.57065 D114 0.37443 0.00001 0.00068 0.00132 0.00199 0.37642 D115 2.44326 0.00000 0.00048 0.00135 0.00183 2.44509 D116 -1.82001 0.00001 -0.00025 0.00161 0.00137 -1.81864 D117 -3.03223 -0.00000 0.00067 0.00149 0.00216 -3.03007 D118 -0.96340 -0.00002 0.00047 0.00152 0.00199 -0.96140 D119 1.05652 -0.00001 -0.00025 0.00178 0.00153 1.05805 D120 -2.55003 0.00001 0.00292 -0.00091 0.00201 -2.54803 D121 -0.51001 0.00001 0.00257 -0.00058 0.00199 -0.50802 D122 1.53941 0.00001 0.00288 -0.00080 0.00209 1.54150 D123 -0.51884 0.00000 0.00269 -0.00075 0.00194 -0.51690 D124 1.52119 0.00000 0.00234 -0.00042 0.00193 1.52311 D125 -2.71258 0.00001 0.00266 -0.00063 0.00203 -2.71055 D126 1.51344 -0.00001 0.00188 -0.00047 0.00140 1.51485 D127 -2.72971 -0.00001 0.00153 -0.00014 0.00139 -2.72833 D128 -0.68029 -0.00000 0.00185 -0.00036 0.00149 -0.67881 D129 -2.97614 -0.00001 0.00216 -0.00207 0.00009 -2.97605 D130 -0.90757 -0.00001 0.00186 -0.00183 0.00003 -0.90754 D131 1.14708 -0.00003 0.00205 -0.00201 0.00003 1.14712 D132 0.42443 0.00001 0.00215 -0.00219 -0.00004 0.42440 D133 2.49300 0.00001 0.00185 -0.00195 -0.00010 2.49290 D134 -1.73553 -0.00000 0.00204 -0.00214 -0.00010 -1.73562 D135 -3.02444 0.00001 -0.00046 0.00009 -0.00037 -3.02481 D136 -1.00381 0.00000 -0.00009 -0.00030 -0.00039 -1.00420 D137 1.03902 0.00001 -0.00031 -0.00007 -0.00037 1.03865 D138 0.20803 0.00001 -0.00032 -0.00017 -0.00049 0.20754 D139 2.22866 -0.00000 0.00005 -0.00056 -0.00051 2.22814 D140 -2.01170 0.00001 -0.00017 -0.00033 -0.00050 -2.01220 D141 -1.37670 0.00004 0.00009 0.00021 0.00030 -1.37640 D142 0.60055 0.00002 -0.00056 0.00037 -0.00019 0.60036 D143 2.98925 0.00004 0.00007 0.00019 0.00026 2.98952 D144 1.22024 -0.00001 0.00229 0.00092 0.00321 1.22344 D145 -2.98726 0.00001 0.00237 0.00101 0.00338 -2.98388 D146 -0.89437 0.00001 0.00216 0.00101 0.00317 -0.89120 D147 0.84408 0.00001 -0.00194 0.00016 -0.00178 0.84229 D148 2.93513 -0.00002 -0.00195 0.00007 -0.00188 2.93325 D149 -1.27429 -0.00001 -0.00192 0.00009 -0.00183 -1.27612 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.022042 0.001800 NO RMS Displacement 0.003295 0.001200 NO Predicted change in Energy=-2.672518D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:42:45 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.090753 14.152947 -1.565112 2 8 0 21.031121 13.887775 -2.686169 3 8 0 20.174255 13.503897 -0.189862 4 8 0 20.044578 15.801486 -1.236165 5 6 0 20.748700 16.759497 -2.032309 6 1 0 20.682667 16.499068 -3.093217 7 1 0 21.808309 16.769254 -1.750079 8 6 0 20.205483 18.162832 -1.791498 9 1 0 20.834413 18.860290 -2.361803 10 8 0 18.824371 18.294759 -2.287292 11 6 0 18.067814 19.103710 -1.418300 12 1 0 17.419819 19.768035 -1.993055 13 7 0 17.154226 18.208404 -0.604438 14 6 0 17.489646 16.919663 -0.339892 15 1 0 18.272889 16.391682 -0.868148 16 7 0 16.797042 16.420163 0.672213 17 6 0 15.928948 17.421110 1.069704 18 6 0 14.824647 17.386477 1.966272 19 8 0 14.353586 16.427709 2.587511 20 7 0 14.228736 18.667612 2.054296 21 1 0 13.481563 18.736592 2.736896 22 6 0 14.587482 19.768156 1.301285 23 7 0 13.937250 20.938415 1.566620 24 1 0 14.126919 21.685175 0.911747 25 1 0 13.008132 20.924153 1.962564 26 7 0 15.528075 19.744377 0.381860 27 6 0 16.166053 18.556724 0.295213 28 6 0 20.073673 18.618599 -0.336551 29 1 0 19.585661 17.815620 0.211195 30 6 0 19.062307 19.769220 -0.470937 31 1 0 18.635624 20.081956 0.483297 32 1 0 19.523029 20.635637 -0.959611 33 8 0 21.276384 18.906825 0.311998 34 78 0 17.442553 14.620024 1.435446 35 7 0 19.356189 15.336649 1.785213 36 7 0 15.433759 13.975903 1.257031 37 7 0 18.338823 12.749155 1.702522 38 1 0 17.742232 11.944686 1.511218 39 1 0 19.079459 12.806731 0.947594 40 1 0 18.787139 12.588661 2.605714 41 1 0 15.223887 13.078901 1.694164 42 1 0 14.882420 14.705729 1.740644 43 1 0 15.134203 13.927029 0.282196 44 1 0 19.514376 16.379892 1.872779 45 1 0 19.698076 14.973618 2.677509 46 1 0 19.959181 14.942511 1.041320 47 15 0 21.211594 18.758630 2.005378 48 8 0 22.585433 18.433506 2.470734 49 8 0 19.977737 17.921746 2.319361 50 8 0 20.762477 20.293516 2.403649 51 6 0 21.778305 21.294182 2.399359 52 1 0 22.107888 21.517757 1.375661 53 1 0 21.341553 22.196456 2.839224 54 1 0 22.644958 20.975968 2.986876 55 8 0 18.511026 13.922004 -2.014983 56 6 0 18.155755 14.271393 -3.355150 57 1 0 18.870123 13.850332 -4.068557 58 1 0 17.158768 13.861284 -3.542460 59 1 0 18.121831 15.362435 -3.481420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023856 0.0940063 0.0687120 Leave Link 202 at Mon Dec 8 20:42:45 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.7630384051 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:42:45 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16230 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.71D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:42:46 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:42:46 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001802 0.002132 0.000032 Rot= 1.000000 -0.000029 -0.000025 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30913778154 Leave Link 401 at Mon Dec 8 20:42:48 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52029894418 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52029894418 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.00D-03 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -2465.52033418771 Delta-E= -0.000035243531 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52033418771 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.105D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.62D-04 DE=-3.52D-05 OVMax= 2.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.06D+00 E= -2465.52033413152 Delta-E= 0.000000056186 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2465.52033418771 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.639D+00 0.400D+00 Coeff: -0.390D-01 0.639D+00 0.400D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=9.52D-05 DE= 5.62D-08 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.08D+00 4.23D-01 E= -2465.52033464877 Delta-E= -0.000000517252 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52033464877 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.171D+00 0.200D+00 0.640D+00 Coeff: -0.115D-01 0.171D+00 0.200D+00 0.640D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=3.35D-05 DE=-5.17D-07 OVMax= 6.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 1.08D+00 5.13D-01 7.60D-01 E= -2465.52033466625 Delta-E= -0.000000017479 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52033466625 IErMin= 5 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.461D-01 0.925D-01 0.434D+00 0.431D+00 Coeff: -0.349D-02 0.461D-01 0.925D-01 0.434D+00 0.431D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.30D-05 DE=-1.75D-08 OVMax= 2.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.08D+00 5.09D-01 8.72D-01 5.78D-01 E= -2465.52033467453 Delta-E= -0.000000008282 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52033467453 IErMin= 6 ErrMin= 6.16D-07 ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 9.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.509D-02 0.155D-01 0.119D+00 0.218D+00 0.652D+00 Coeff: 0.138D-04-0.509D-02 0.155D-01 0.119D+00 0.218D+00 0.652D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=8.58D-06 DE=-8.28D-09 OVMax= 8.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.08D+00 5.16D-01 8.92D-01 6.68D-01 CP: 8.08D-01 E= -2465.52033467501 Delta-E= -0.000000000472 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52033467501 IErMin= 7 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.853D-02-0.816D-03 0.243D-01 0.845D-01 0.391D+00 Coeff-Com: 0.509D+00 Coeff: 0.390D-03-0.853D-02-0.816D-03 0.243D-01 0.845D-01 0.391D+00 Coeff: 0.509D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=3.41D-06 DE=-4.72D-10 OVMax= 3.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.08D+00 5.17D-01 9.02D-01 6.75D-01 CP: 9.14D-01 8.13D-01 E= -2465.52033467499 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.52033467501 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.385D-02-0.298D-02-0.655D-02 0.106D-01 0.105D+00 Coeff-Com: 0.287D+00 0.611D+00 Coeff: 0.211D-03-0.385D-02-0.298D-02-0.655D-02 0.106D-01 0.105D+00 Coeff: 0.287D+00 0.611D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.89D-06 DE= 1.91D-11 OVMax= 2.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 1.00D+00 1.08D+00 5.18D-01 9.05D-01 6.88D-01 CP: 9.49D-01 9.16D-01 8.10D-01 E= -2465.52033467504 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.52033467504 IErMin= 9 ErrMin= 3.97D-08 ErrMax= 3.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.957D-04-0.146D-02-0.955D-02-0.138D-01-0.331D-01 Coeff-Com: 0.453D-01 0.352D+00 0.661D+00 Coeff: 0.285D-04-0.957D-04-0.146D-02-0.955D-02-0.138D-01-0.331D-01 Coeff: 0.453D-01 0.352D+00 0.661D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=1.04D-06 DE=-5.09D-11 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.39D-09 CP: 1.00D+00 1.08D+00 5.18D-01 9.08D-01 6.93D-01 CP: 9.66D-01 9.66D-01 9.49D-01 8.39D-01 E= -2465.52033467518 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2465.52033467518 IErMin=10 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 2.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.483D-03-0.467D-03-0.482D-02-0.964D-02-0.339D-01 Coeff-Com: -0.120D-01 0.126D+00 0.385D+00 0.549D+00 Coeff: -0.108D-04 0.483D-03-0.467D-03-0.482D-02-0.964D-02-0.339D-01 Coeff: -0.120D-01 0.126D+00 0.385D+00 0.549D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.68D-09 MaxDP=2.53D-07 DE=-1.46D-10 OVMax= 2.91D-07 SCF Done: E(RB3LYP) = -2465.52033468 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0386 KE= 2.373857269741D+03 PE=-1.563514111414D+04 EE= 5.863000471318D+03 Leave Link 502 at Mon Dec 8 20:43:19 2025, MaxMem= 4026531840 cpu: 744.8 elap: 31.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:43:19 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= 19306 NPrTT= 120500 LenC2= 16230 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:43:19 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:43:19 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:43:30 2025, MaxMem= 4026531840 cpu: 252.0 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.33131156D+00 1.08403217D-02 4.98766018D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000026227 0.000076723 0.000012309 2 8 0.000003669 -0.000010239 0.000012149 3 8 -0.000217272 -0.000026124 0.000059334 4 8 0.000171227 -0.000080168 0.000035642 5 6 -0.000091280 -0.000017394 0.000008728 6 1 0.000004688 0.000011514 -0.000023549 7 1 -0.000022480 -0.000012840 -0.000048486 8 6 -0.000011519 -0.000030422 -0.000039897 9 1 0.000018525 0.000021179 0.000028860 10 8 -0.000027982 -0.000104132 0.000017724 11 6 -0.000233272 -0.000029545 -0.000188043 12 1 -0.000019487 0.000014685 0.000019428 13 7 0.000195019 0.000018369 0.000217774 14 6 0.000046035 0.000105924 0.000190499 15 1 -0.000007699 -0.000020399 -0.000010603 16 7 0.000247477 0.000137132 -0.000139066 17 6 -0.000166990 -0.000150177 0.000050276 18 6 -0.000026161 0.000005744 0.000003435 19 8 0.000006259 -0.000013967 -0.000007402 20 7 -0.000000077 -0.000029773 0.000012010 21 1 0.000014941 0.000012542 0.000013235 22 6 0.000039745 0.000034698 -0.000028490 23 7 -0.000037616 0.000004737 0.000047154 24 1 0.000023727 -0.000006886 0.000010510 25 1 -0.000007686 -0.000008144 -0.000041345 26 7 -0.000045911 0.000029722 -0.000020669 27 6 -0.000020931 -0.000002457 -0.000104029 28 6 -0.000008072 0.000309730 0.000187993 29 1 0.000054073 0.000024501 -0.000030930 30 6 0.000052407 -0.000104748 -0.000096065 31 1 -0.000014814 0.000021000 -0.000014560 32 1 0.000019007 -0.000025015 0.000005813 33 8 0.000040091 -0.000189842 -0.000136670 34 78 -0.000075454 0.000002063 0.000001782 35 7 -0.000004151 -0.000022034 -0.000016844 36 7 0.000010607 -0.000013548 -0.000001482 37 7 0.000080925 0.000081527 -0.000178435 38 1 0.000027337 -0.000010833 -0.000031476 39 1 -0.000068013 -0.000061882 0.000066241 40 1 0.000013130 0.000033795 0.000017138 41 1 0.000009051 -0.000005185 -0.000007485 42 1 0.000001362 -0.000003644 -0.000003923 43 1 -0.000010141 0.000011731 0.000008786 44 1 0.000035835 -0.000047337 -0.000058179 45 1 0.000018151 0.000021825 0.000025806 46 1 0.000005931 0.000058326 0.000028683 47 15 -0.000153647 -0.000007931 0.000069130 48 8 0.000018073 0.000027712 0.000054333 49 8 0.000086288 0.000000506 0.000008721 50 8 -0.000001251 -0.000019894 0.000093426 51 6 0.000027851 0.000043604 -0.000024595 52 1 -0.000001584 -0.000010315 0.000003323 53 1 -0.000009805 -0.000004440 -0.000013914 54 1 -0.000010339 -0.000016518 -0.000007912 55 8 0.000007079 -0.000018384 -0.000033647 56 6 -0.000003288 0.000032733 0.000021204 57 1 -0.000003582 -0.000012534 -0.000009479 58 1 -0.000001190 -0.000008833 -0.000008275 59 1 -0.000003042 -0.000016439 -0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309730 RMS 0.000070771 Leave Link 716 at Mon Dec 8 20:43:30 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000951219 RMS 0.000135665 Search for a local minimum. Step number 129 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13566D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 DE= -2.84D-06 DEPred=-2.67D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 2.8177D+00 4.8289D-02 Trust test= 1.06D+00 RLast= 1.61D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 1 Eigenvalues --- 0.00113 0.00164 0.00232 0.00257 0.00315 Eigenvalues --- 0.00430 0.00588 0.00629 0.00777 0.01003 Eigenvalues --- 0.01166 0.01376 0.01401 0.01462 0.01674 Eigenvalues --- 0.01718 0.01752 0.01907 0.02025 0.02084 Eigenvalues --- 0.02254 0.02363 0.02484 0.02770 0.02818 Eigenvalues --- 0.03070 0.03294 0.03374 0.03526 0.03640 Eigenvalues --- 0.03787 0.03918 0.04033 0.04431 0.04560 Eigenvalues --- 0.04731 0.05090 0.05257 0.05602 0.05829 Eigenvalues --- 0.05971 0.06102 0.06327 0.06718 0.06814 Eigenvalues --- 0.07048 0.07565 0.08214 0.08707 0.09339 Eigenvalues --- 0.09889 0.09930 0.10252 0.10443 0.10721 Eigenvalues --- 0.11143 0.11588 0.11884 0.12039 0.12384 Eigenvalues --- 0.12574 0.13332 0.14301 0.14530 0.14942 Eigenvalues --- 0.15059 0.15295 0.15434 0.15710 0.15738 Eigenvalues --- 0.15770 0.15907 0.15948 0.15973 0.16025 Eigenvalues --- 0.16082 0.16087 0.16164 0.16456 0.16500 Eigenvalues --- 0.16628 0.16679 0.16906 0.17316 0.17921 Eigenvalues --- 0.18379 0.19188 0.19757 0.20036 0.20910 Eigenvalues --- 0.21226 0.22049 0.22436 0.22808 0.23469 Eigenvalues --- 0.24117 0.24259 0.24396 0.24757 0.24857 Eigenvalues --- 0.25003 0.25195 0.26078 0.26895 0.27419 Eigenvalues --- 0.27897 0.28528 0.29130 0.30222 0.30720 Eigenvalues --- 0.31373 0.32822 0.33404 0.33575 0.33671 Eigenvalues --- 0.34195 0.34220 0.34310 0.34338 0.34360 Eigenvalues --- 0.34428 0.34461 0.34505 0.34623 0.34658 Eigenvalues --- 0.34749 0.35161 0.35594 0.35915 0.36294 Eigenvalues --- 0.36510 0.36981 0.37320 0.39488 0.40352 Eigenvalues --- 0.40816 0.42107 0.42734 0.43173 0.43296 Eigenvalues --- 0.43402 0.43485 0.43593 0.43780 0.43956 Eigenvalues --- 0.44299 0.44378 0.44665 0.46043 0.47053 Eigenvalues --- 0.47463 0.48445 0.49864 0.50053 0.52068 Eigenvalues --- 0.54670 0.56388 0.58430 0.59708 0.62835 Eigenvalues --- 0.65347 0.66813 0.67086 0.72661 0.74800 Eigenvalues --- 0.79681 0.92356 1.33600 1.60415 5.63079 Eigenvalues --- 17.73019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 RFO step: Lambda=-2.45617179D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -2.84D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6783651977D-03 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 3.54D-06 Info= 0 Equed=N FErr= 5.24D-14 BErr= 9.13D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.52559 -0.34684 -0.26324 -0.12421 0.25543 RFO-DIIS coefs: -0.03076 -0.01598 Iteration 1 RMS(Cart)= 0.00273672 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ITry= 1 IFail=0 DXMaxC= 1.59D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81015 -0.00000 -0.00002 0.00002 -0.00000 2.81015 R2 2.87807 0.00005 0.00002 -0.00012 -0.00010 2.87796 R3 3.17790 -0.00003 0.00015 0.00004 0.00020 3.17810 R4 3.13447 0.00002 -0.00011 0.00007 -0.00004 3.13443 R5 2.70397 0.00010 -0.00022 -0.00005 -0.00026 2.70371 R6 2.06812 0.00002 0.00004 0.00003 0.00007 2.06818 R7 2.07226 -0.00003 0.00008 -0.00008 -0.00000 2.07226 R8 2.87985 0.00002 -0.00005 0.00008 0.00003 2.87988 R9 2.07633 0.00001 0.00005 -0.00001 0.00004 2.07637 R10 2.78418 -0.00005 -0.00003 0.00005 0.00002 2.78420 R11 2.89194 0.00005 0.00016 0.00009 0.00025 2.89219 R12 2.66037 -0.00004 -0.00014 -0.00001 -0.00015 2.66022 R13 2.06281 0.00001 -0.00003 0.00002 -0.00001 2.06280 R14 2.86503 -0.00025 0.00022 -0.00002 0.00020 2.86523 R15 2.88418 0.00003 -0.00006 0.00012 0.00006 2.88424 R16 2.56568 -0.00033 -0.00006 -0.00001 -0.00008 2.56560 R17 2.60973 0.00004 -0.00004 -0.00002 -0.00005 2.60968 R18 2.04518 0.00001 -0.00005 0.00002 -0.00003 2.04515 R19 2.50241 -0.00049 -0.00012 -0.00004 -0.00015 2.50226 R20 2.61403 0.00012 -0.00001 0.00001 0.00000 2.61403 R21 3.89105 -0.00008 0.00002 -0.00013 -0.00011 3.89094 R22 2.68880 -0.00002 -0.00002 0.00002 -0.00000 2.68880 R23 2.63593 0.00025 0.00008 0.00003 0.00011 2.63604 R24 2.33523 0.00000 0.00005 -0.00001 0.00004 2.33526 R25 2.67526 0.00002 -0.00005 -0.00002 -0.00006 2.67520 R26 1.91690 -0.00000 -0.00001 0.00001 -0.00000 1.91690 R27 2.60955 0.00007 0.00000 0.00002 0.00002 2.60957 R28 2.57912 0.00000 0.00006 0.00009 0.00014 2.57927 R29 2.48599 0.00002 -0.00005 -0.00002 -0.00007 2.48592 R30 1.91085 -0.00001 -0.00000 0.00003 0.00003 1.91088 R31 1.90875 -0.00001 -0.00000 0.00004 0.00003 1.90878 R32 2.55291 0.00002 0.00004 0.00003 0.00007 2.55298 R33 2.05534 -0.00006 0.00006 -0.00006 -0.00001 2.05533 R34 2.90603 -0.00002 0.00013 0.00001 0.00014 2.90617 R35 2.63900 -0.00002 -0.00007 0.00007 -0.00000 2.63900 R36 2.06181 -0.00000 0.00001 -0.00000 0.00001 2.06183 R37 2.07160 -0.00001 0.00000 -0.00003 -0.00003 2.07157 R38 3.21459 0.00018 0.00029 0.00012 0.00041 3.21500 R39 3.91766 0.00005 0.00021 -0.00010 0.00011 3.91777 R40 4.00068 -0.00001 0.00004 -0.00009 -0.00005 4.00063 R41 3.95255 -0.00003 -0.00009 -0.00011 -0.00020 3.95234 R42 2.00083 -0.00005 -0.00017 0.00004 -0.00012 2.00071 R43 1.93166 0.00002 -0.00001 0.00001 0.00000 1.93166 R44 1.95687 -0.00004 0.00012 -0.00051 -0.00040 1.95647 R45 1.92691 -0.00000 -0.00002 0.00000 -0.00001 1.92690 R46 1.95521 -0.00001 -0.00001 -0.00002 -0.00003 1.95518 R47 1.92939 -0.00001 -0.00001 0.00001 -0.00000 1.92939 R48 1.92686 -0.00000 -0.00001 0.00001 -0.00000 1.92686 R49 2.00148 -0.00010 -0.00004 -0.00006 -0.00010 2.00138 R50 1.92947 0.00002 0.00003 -0.00001 0.00003 1.92949 R51 2.80909 0.00003 -0.00002 0.00000 -0.00002 2.80907 R52 2.87919 -0.00007 -0.00020 -0.00000 -0.00020 2.87899 R53 3.11444 0.00000 0.00005 -0.00001 0.00004 3.11448 R54 2.69461 0.00001 0.00009 0.00004 0.00014 2.69474 R55 2.07575 -0.00001 -0.00006 0.00000 -0.00006 2.07569 R56 2.06865 -0.00001 -0.00001 0.00000 -0.00000 2.06865 R57 2.06796 -0.00001 -0.00001 -0.00002 -0.00003 2.06793 R58 2.70194 0.00001 0.00001 0.00002 0.00003 2.70197 R59 2.06713 0.00001 0.00000 -0.00000 0.00000 2.06713 R60 2.06772 0.00001 0.00001 0.00001 0.00002 2.06775 R61 2.07652 -0.00002 -0.00005 -0.00001 -0.00005 2.07647 A1 2.17739 0.00012 -0.00002 0.00006 0.00004 2.17743 A2 1.91732 0.00006 -0.00008 -0.00007 -0.00015 1.91717 A3 1.95300 -0.00005 0.00004 -0.00004 0.00000 1.95300 A4 1.81589 0.00001 0.00001 -0.00016 -0.00015 1.81573 A5 1.81089 -0.00017 0.00014 0.00005 0.00019 1.81107 A6 1.73492 0.00001 -0.00011 0.00021 0.00009 1.73501 A7 2.13411 0.00058 0.00016 0.00010 0.00026 2.13436 A8 1.92875 0.00013 0.00001 -0.00001 0.00000 1.92875 A9 1.91585 0.00024 0.00010 0.00009 0.00018 1.91603 A10 1.93179 -0.00057 0.00018 0.00020 0.00038 1.93218 A11 1.88590 -0.00007 -0.00016 -0.00015 -0.00031 1.88559 A12 1.92923 0.00011 -0.00006 -0.00020 -0.00026 1.92897 A13 1.87085 0.00017 -0.00008 0.00006 -0.00001 1.87083 A14 1.87390 0.00019 -0.00012 -0.00002 -0.00014 1.87375 A15 1.94274 -0.00023 -0.00007 0.00008 0.00001 1.94275 A16 2.04337 -0.00005 0.00032 -0.00001 0.00031 2.04368 A17 1.88081 0.00008 0.00004 0.00001 0.00005 1.88086 A18 1.93235 -0.00007 -0.00026 -0.00016 -0.00042 1.93194 A19 1.78496 0.00008 0.00008 0.00010 0.00018 1.78514 A20 1.92570 -0.00012 0.00006 -0.00006 -0.00001 1.92569 A21 1.92166 0.00005 0.00000 0.00019 0.00020 1.92186 A22 1.89216 -0.00044 0.00028 -0.00033 -0.00005 1.89210 A23 1.85828 0.00015 -0.00010 0.00001 -0.00010 1.85818 A24 1.85910 0.00033 -0.00003 0.00006 0.00003 1.85913 A25 2.03561 -0.00003 0.00013 0.00002 0.00015 2.03576 A26 1.89329 -0.00009 -0.00026 0.00001 -0.00025 1.89304 A27 2.11328 -0.00095 -0.00015 -0.00019 -0.00035 2.11293 A28 2.25484 0.00090 0.00051 0.00003 0.00053 2.25538 A29 1.86424 0.00007 0.00004 0.00001 0.00004 1.86429 A30 2.14929 -0.00008 0.00022 -0.00005 0.00017 2.14945 A31 1.95817 0.00018 -0.00007 0.00001 -0.00005 1.95811 A32 2.17434 -0.00010 -0.00014 0.00004 -0.00010 2.17424 A33 1.84929 0.00004 0.00016 0.00000 0.00016 1.84945 A34 2.03656 -0.00053 0.00046 0.00014 0.00060 2.03716 A35 2.37870 0.00050 -0.00076 -0.00015 -0.00091 2.37779 A36 2.27905 0.00012 0.00019 0.00002 0.00021 2.27927 A37 1.89957 -0.00012 -0.00015 -0.00001 -0.00017 1.89940 A38 2.09626 0.00001 -0.00007 0.00002 -0.00005 2.09621 A39 2.25430 -0.00000 0.00004 -0.00001 0.00003 2.25433 A40 1.92181 -0.00004 0.00003 -0.00003 0.00001 1.92181 A41 2.10645 0.00004 -0.00007 0.00003 -0.00003 2.10642 A42 1.99702 -0.00001 -0.00006 0.00003 -0.00003 1.99699 A43 2.18703 0.00004 0.00005 0.00001 0.00005 2.18708 A44 2.09914 -0.00003 0.00002 -0.00004 -0.00002 2.09912 A45 2.04157 -0.00004 -0.00002 -0.00005 -0.00007 2.04150 A46 2.15610 0.00004 -0.00003 0.00003 -0.00001 2.15609 A47 2.08520 0.00000 0.00005 0.00002 0.00008 2.08527 A48 2.00199 -0.00002 -0.00011 -0.00014 -0.00025 2.00175 A49 2.09711 -0.00001 -0.00017 -0.00017 -0.00034 2.09677 A50 2.02288 0.00001 -0.00015 -0.00014 -0.00030 2.02258 A51 1.98053 -0.00006 0.00000 -0.00002 -0.00002 1.98051 A52 1.85250 -0.00017 0.00004 -0.00002 0.00002 1.85253 A53 2.21609 0.00016 -0.00006 0.00002 -0.00004 2.21605 A54 2.21410 0.00001 0.00003 -0.00001 0.00001 2.21411 A55 1.87294 -0.00007 0.00015 -0.00012 0.00004 1.87298 A56 1.76848 0.00002 -0.00020 -0.00012 -0.00032 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D143 2.98952 -0.00002 0.00266 -0.00044 0.00223 2.99174 D144 1.22344 -0.00001 -0.00013 0.00008 -0.00004 1.22340 D145 -2.98388 -0.00001 0.00002 -0.00001 0.00001 -2.98387 D146 -0.89120 0.00000 -0.00012 0.00010 -0.00001 -0.89121 D147 0.84229 0.00001 -0.00119 -0.00089 -0.00208 0.84021 D148 2.93325 -0.00001 -0.00126 -0.00092 -0.00218 2.93107 D149 -1.27612 -0.00000 -0.00126 -0.00093 -0.00220 -1.27832 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.015930 0.001800 NO RMS Displacement 0.002737 0.001200 NO Predicted change in Energy=-1.214495D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:43:30 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.089300 14.151558 -1.565896 2 8 0 21.030750 13.886583 -2.686088 3 8 0 20.171085 13.501898 -0.190892 4 8 0 20.043945 15.800042 -1.236024 5 6 0 20.749050 16.758231 -2.030833 6 1 0 20.683879 16.498511 -3.092005 7 1 0 21.808493 16.767379 -1.747969 8 6 0 20.206431 18.161818 -1.790042 9 1 0 20.836055 18.858939 -2.360035 10 8 0 18.825601 18.294539 -2.286433 11 6 0 18.069217 19.103973 -1.417871 12 1 0 17.421351 19.768306 -1.992757 13 7 0 17.155436 18.209072 -0.603582 14 6 0 17.490341 16.920031 -0.340058 15 1 0 18.273111 16.391915 -0.868847 16 7 0 16.797652 16.420146 0.671693 17 6 0 15.930018 17.421092 1.070190 18 6 0 14.825810 17.386414 1.966869 19 8 0 14.354336 16.427483 2.587585 20 7 0 14.230569 18.667759 2.055835 21 1 0 13.483709 18.736698 2.738780 22 6 0 14.589703 19.768672 1.303525 23 7 0 13.939926 20.939054 1.569825 24 1 0 14.129645 21.685961 0.915113 25 1 0 13.010455 20.924511 1.964975 26 7 0 15.530085 19.745086 0.383933 27 6 0 16.167553 18.557181 0.296427 28 6 0 20.074613 18.618116 -0.335125 29 1 0 19.585868 17.815680 0.212752 30 6 0 19.063898 19.769288 -0.470515 31 1 0 18.636978 20.082997 0.483299 32 1 0 19.525482 20.635081 -0.959449 33 8 0 21.277575 18.905280 0.313430 34 78 0 17.442331 14.619923 1.435276 35 7 0 19.356439 15.335516 1.784916 36 7 0 15.433362 13.976644 1.256127 37 7 0 18.337192 12.748603 1.703076 38 1 0 17.739988 11.944370 1.512695 39 1 0 19.077405 12.805208 0.947734 40 1 0 18.785912 12.588514 2.606154 41 1 0 15.222932 13.079200 1.692064 42 1 0 14.882300 14.706212 1.740409 43 1 0 15.134117 13.929135 0.281133 44 1 0 19.514983 16.378593 1.873032 45 1 0 19.698648 14.971827 2.676823 46 1 0 19.958893 14.941918 1.040593 47 15 0 21.211657 18.758986 2.007152 48 8 0 22.585910 18.437963 2.474094 49 8 0 19.979692 17.919520 2.321157 50 8 0 20.758554 20.293342 2.403035 51 6 0 21.771905 21.296602 2.395386 52 1 0 22.099458 21.518770 1.370764 53 1 0 21.333523 22.198682 2.834020 54 1 0 22.640059 20.981651 2.982416 55 8 0 18.509953 13.921871 -2.017666 56 6 0 18.156496 14.271125 -3.358366 57 1 0 18.872478 13.851016 -4.070717 58 1 0 17.160308 13.859889 -3.547512 59 1 0 18.121481 15.362138 -3.484352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024242 0.0939845 0.0687101 Leave Link 202 at Mon Dec 8 20:43:30 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.7445437072 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:43:30 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54274. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.71D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:43:30 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:43:30 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.003180 0.003434 -0.003011 Rot= 1.000000 -0.000051 0.000003 0.000052 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:43:31 2025, MaxMem= 4026531840 cpu: 5.4 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52031120475 DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52031120475 IErMin= 1 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=7.39D-04 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -2465.52033626864 Delta-E= -0.000025063891 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52033626864 IErMin= 2 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.107D+01 Coeff: -0.650D-01 0.107D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.21D-04 DE=-2.51D-05 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.08D+00 E= -2465.52033640196 Delta-E= -0.000000133322 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52033640196 IErMin= 3 ErrMin= 9.45D-06 ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.599D+00 0.442D+00 Coeff: -0.416D-01 0.599D+00 0.442D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=5.74D-05 DE=-1.33D-07 OVMax= 5.28D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 1.08D+00 5.46D-01 E= -2465.52033653278 Delta-E= -0.000000130817 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52033653278 IErMin= 4 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.138D+00 0.240D+00 0.633D+00 Coeff: -0.104D-01 0.138D+00 0.240D+00 0.633D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.50D-05 DE=-1.31D-07 OVMax= 2.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.08D+00 6.15D-01 7.43D-01 E= -2465.52033654339 Delta-E= -0.000000010615 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52033654339 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.332D-01 0.101D+00 0.345D+00 0.524D+00 Coeff: -0.279D-02 0.332D-01 0.101D+00 0.345D+00 0.524D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=6.97D-06 DE=-1.06D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 1.09D+00 6.20D-01 8.10D-01 6.71D-01 E= -2465.52033654445 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52033654445 IErMin= 6 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04-0.282D-02 0.239D-01 0.112D+00 0.328D+00 0.539D+00 Coeff: -0.360D-04-0.282D-02 0.239D-01 0.112D+00 0.328D+00 0.539D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=3.02D-06 DE=-1.05D-09 OVMax= 5.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.09D+00 6.27D-01 8.14D-01 7.60D-01 CP: 5.99D-01 E= -2465.52033654488 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52033654488 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.556D-02 0.406D-02 0.327D-01 0.150D+00 0.340D+00 Coeff-Com: 0.479D+00 Coeff: 0.270D-03-0.556D-02 0.406D-02 0.327D-01 0.150D+00 0.340D+00 Coeff: 0.479D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.69D-06 DE=-4.33D-10 OVMax= 2.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.81D-09 CP: 1.00D+00 1.09D+00 6.27D-01 8.19D-01 7.67D-01 CP: 7.02D-01 6.87D-01 E= -2465.52033654472 Delta-E= 0.000000000158 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.52033654488 IErMin= 8 ErrMin= 4.13D-08 ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.273D-02-0.835D-03 0.330D-02 0.376D-01 0.112D+00 Coeff-Com: 0.258D+00 0.593D+00 Coeff: 0.152D-03-0.273D-02-0.835D-03 0.330D-02 0.376D-01 0.112D+00 Coeff: 0.258D+00 0.593D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=9.15D-07 DE= 1.58D-10 OVMax= 8.49D-07 SCF Done: E(RB3LYP) = -2465.52033654 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0386 KE= 2.373857638920D+03 PE=-1.563510011872D+04 EE= 5.862977599548D+03 Leave Link 502 at Mon Dec 8 20:43:56 2025, MaxMem= 4026531840 cpu: 602.7 elap: 25.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:43:56 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54274. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:43:56 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:43:57 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:44:07 2025, MaxMem= 4026531840 cpu: 251.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.33062086D+00 1.14342544D-02 4.95950383D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000023527 0.000118518 -0.000011448 2 8 0.000009891 -0.000021645 0.000006004 3 8 -0.000192070 -0.000039337 0.000054507 4 8 0.000138174 -0.000087835 0.000102776 5 6 -0.000053266 -0.000003273 -0.000100352 6 1 -0.000006440 0.000008266 -0.000011249 7 1 -0.000019867 -0.000009135 -0.000023528 8 6 0.000019224 -0.000014952 0.000002210 9 1 0.000006830 0.000007722 0.000017661 10 8 -0.000021413 -0.000108310 -0.000005065 11 6 -0.000191224 -0.000023776 -0.000088826 12 1 -0.000005657 0.000016880 0.000010541 13 7 0.000208640 0.000003081 0.000147425 14 6 0.000023134 0.000088001 0.000161426 15 1 0.000006403 -0.000018455 -0.000009922 16 7 0.000188070 0.000091944 0.000007504 17 6 -0.000130708 -0.000078552 -0.000025928 18 6 -0.000021158 -0.000014981 0.000015843 19 8 0.000011444 0.000002370 -0.000011646 20 7 0.000000315 -0.000011952 0.000016012 21 1 0.000011692 0.000014237 0.000012035 22 6 0.000000391 0.000037757 -0.000013088 23 7 -0.000029201 -0.000019936 0.000032502 24 1 0.000028591 -0.000004698 0.000014936 25 1 -0.000005211 -0.000005173 -0.000036759 26 7 -0.000018871 0.000009725 -0.000030237 27 6 -0.000043803 0.000027003 -0.000088786 28 6 -0.000053351 0.000214624 0.000085864 29 1 0.000046594 0.000006277 -0.000012127 30 6 0.000066062 -0.000062056 -0.000044148 31 1 -0.000005680 0.000015822 -0.000013022 32 1 0.000008824 -0.000010239 -0.000009516 33 8 -0.000003455 -0.000140340 -0.000063135 34 78 -0.000081432 -0.000029708 -0.000054309 35 7 -0.000085165 0.000033589 0.000061086 36 7 0.000033611 -0.000008491 -0.000010549 37 7 0.000100332 0.000061617 -0.000144899 38 1 0.000023756 -0.000009031 -0.000026171 39 1 -0.000064714 -0.000047862 0.000053248 40 1 0.000005388 0.000024287 0.000006920 41 1 0.000011863 -0.000008055 -0.000002157 42 1 -0.000013723 0.000007741 0.000006082 43 1 -0.000013264 0.000005123 0.000007288 44 1 0.000038689 -0.000040328 -0.000037942 45 1 0.000016648 0.000024432 0.000017805 46 1 0.000054590 -0.000014591 -0.000052536 47 15 -0.000086002 -0.000019896 0.000020895 48 8 0.000011817 0.000019615 0.000015546 49 8 0.000036708 0.000007124 0.000011150 50 8 0.000008654 0.000019691 0.000083919 51 6 -0.000011410 0.000026243 -0.000001414 52 1 0.000016020 0.000000597 -0.000003090 53 1 -0.000012751 -0.000005232 -0.000016676 54 1 -0.000000205 -0.000012273 -0.000007900 55 8 0.000020613 -0.000028268 -0.000028982 56 6 -0.000014531 0.000014832 0.000021710 57 1 0.000003600 -0.000005185 -0.000000509 58 1 -0.000000276 -0.000003930 0.000007726 59 1 0.000004751 0.000000377 -0.000014708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214624 RMS 0.000055950 Leave Link 716 at Mon Dec 8 20:44:07 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 0.000716921 RMS 0.000110103 Search for a local minimum. Step number 130 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11010D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 DE= -1.87D-06 DEPred=-1.21D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.8177D+00 3.5959D-02 Trust test= 1.54D+00 RLast= 1.20D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 -1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 1 Eigenvalues --- 0.00112 0.00176 0.00236 0.00262 0.00348 Eigenvalues --- 0.00424 0.00606 0.00736 0.00760 0.01010 Eigenvalues --- 0.01056 0.01326 0.01388 0.01465 0.01675 Eigenvalues --- 0.01744 0.01753 0.01903 0.02035 0.02072 Eigenvalues --- 0.02167 0.02366 0.02501 0.02673 0.02774 Eigenvalues --- 0.03023 0.03279 0.03384 0.03469 0.03639 Eigenvalues --- 0.03820 0.03915 0.04061 0.04265 0.04432 Eigenvalues --- 0.04800 0.05045 0.05257 0.05531 0.05701 Eigenvalues --- 0.06012 0.06102 0.06334 0.06604 0.06744 Eigenvalues --- 0.07146 0.07495 0.08094 0.08737 0.09364 Eigenvalues --- 0.09889 0.09931 0.10254 0.10331 0.10449 Eigenvalues --- 0.11060 0.11604 0.11836 0.12052 0.12352 Eigenvalues --- 0.12535 0.13167 0.14333 0.14541 0.15035 Eigenvalues --- 0.15043 0.15272 0.15389 0.15728 0.15753 Eigenvalues --- 0.15781 0.15907 0.15949 0.15987 0.16029 Eigenvalues --- 0.16086 0.16100 0.16212 0.16462 0.16496 Eigenvalues --- 0.16631 0.16690 0.16924 0.17334 0.17977 Eigenvalues --- 0.18343 0.19083 0.19737 0.19985 0.20838 Eigenvalues --- 0.21283 0.21821 0.22432 0.22715 0.23511 Eigenvalues --- 0.24139 0.24402 0.24548 0.24706 0.24897 Eigenvalues --- 0.25046 0.25237 0.26082 0.26856 0.27463 Eigenvalues --- 0.27868 0.28417 0.28985 0.30619 0.30969 Eigenvalues --- 0.31508 0.32849 0.33331 0.33590 0.33860 Eigenvalues --- 0.34190 0.34211 0.34329 0.34352 0.34390 Eigenvalues --- 0.34457 0.34468 0.34524 0.34625 0.34687 Eigenvalues --- 0.34810 0.35212 0.35621 0.35782 0.36389 Eigenvalues --- 0.36597 0.36730 0.37238 0.39544 0.40187 Eigenvalues --- 0.40561 0.42107 0.42815 0.43145 0.43314 Eigenvalues --- 0.43380 0.43459 0.43542 0.43770 0.43956 Eigenvalues --- 0.44222 0.44305 0.44574 0.46296 0.47150 Eigenvalues --- 0.47271 0.48200 0.49909 0.50185 0.52136 Eigenvalues --- 0.54642 0.55731 0.58669 0.59830 0.62821 Eigenvalues --- 0.65398 0.66784 0.67009 0.72157 0.73409 Eigenvalues --- 0.80946 0.92656 1.34430 1.48966 5.60428 Eigenvalues --- 16.57517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.20530934D-06. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.87D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8711301297D-03 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.53D-06 Info= 0 Equed=N FErr= 3.21D-13 BErr= 8.19D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.92604 0.91962 -0.76500 -0.18466 -0.08872 RFO-DIIS coefs: 0.23245 0.00742 -0.04717 Iteration 1 RMS(Cart)= 0.00228262 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ITry= 1 IFail=0 DXMaxC= 1.48D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81015 0.00001 -0.00003 0.00001 -0.00001 2.81014 R2 2.87796 0.00006 0.00002 -0.00005 -0.00003 2.87793 R3 3.17810 -0.00005 0.00022 -0.00002 0.00020 3.17829 R4 3.13443 -0.00000 -0.00016 -0.00003 -0.00018 3.13425 R5 2.70371 0.00011 -0.00024 -0.00001 -0.00025 2.70346 R6 2.06818 0.00001 0.00004 0.00002 0.00006 2.06824 R7 2.07226 -0.00003 0.00010 -0.00009 0.00001 2.07227 R8 2.87988 0.00002 -0.00007 0.00007 -0.00000 2.87987 R9 2.07637 -0.00000 0.00007 -0.00003 0.00004 2.07641 R10 2.78420 -0.00004 -0.00003 0.00009 0.00006 2.78425 R11 2.89219 0.00003 0.00016 0.00008 0.00024 2.89242 R12 2.66022 -0.00000 -0.00013 0.00001 -0.00013 2.66009 R13 2.06280 0.00001 -0.00004 0.00003 -0.00001 2.06279 R14 2.86523 -0.00022 0.00021 -0.00004 0.00017 2.86540 R15 2.88424 0.00002 -0.00007 0.00010 0.00003 2.88427 R16 2.56560 -0.00026 -0.00006 -0.00001 -0.00007 2.56553 R17 2.60968 0.00004 -0.00004 -0.00002 -0.00006 2.60961 R18 2.04515 0.00002 -0.00005 0.00004 -0.00002 2.04513 R19 2.50226 -0.00037 -0.00015 -0.00002 -0.00016 2.50210 R20 2.61403 0.00012 -0.00001 0.00002 0.00001 2.61404 R21 3.89094 -0.00006 0.00007 -0.00016 -0.00009 3.89085 R22 2.68880 -0.00001 -0.00005 0.00003 -0.00002 2.68879 R23 2.63604 0.00020 0.00010 0.00002 0.00012 2.63615 R24 2.33526 -0.00001 0.00009 -0.00003 0.00006 2.33532 R25 2.67520 0.00002 -0.00008 -0.00000 -0.00008 2.67511 R26 1.91690 0.00000 -0.00001 0.00001 -0.00000 1.91690 R27 2.60957 0.00005 0.00001 0.00002 0.00003 2.60960 R28 2.57927 -0.00002 0.00004 0.00013 0.00017 2.57943 R29 2.48592 0.00004 -0.00005 -0.00003 -0.00007 2.48585 R30 1.91088 -0.00001 -0.00001 0.00004 0.00003 1.91091 R31 1.90878 -0.00001 -0.00001 0.00005 0.00004 1.90882 R32 2.55298 0.00000 0.00003 0.00005 0.00008 2.55306 R33 2.05533 -0.00003 0.00006 -0.00005 0.00001 2.05533 R34 2.90617 -0.00005 0.00014 -0.00010 0.00004 2.90621 R35 2.63900 -0.00004 -0.00005 -0.00001 -0.00007 2.63893 R36 2.06183 -0.00000 0.00002 0.00000 0.00002 2.06184 R37 2.07157 -0.00000 0.00000 -0.00001 -0.00001 2.07156 R38 3.21500 0.00010 0.00022 0.00022 0.00044 3.21544 R39 3.91777 0.00002 0.00032 -0.00015 0.00017 3.91794 R40 4.00063 -0.00002 0.00006 -0.00007 -0.00000 4.00062 R41 3.95234 -0.00001 -0.00009 -0.00010 -0.00019 3.95215 R42 2.00071 -0.00004 -0.00020 0.00004 -0.00015 2.00056 R43 1.93166 0.00001 -0.00002 0.00003 0.00001 1.93167 R44 1.95647 0.00008 0.00012 -0.00024 -0.00012 1.95635 R45 1.92690 0.00000 -0.00002 0.00001 -0.00001 1.92688 R46 1.95518 0.00002 0.00002 -0.00001 0.00002 1.95519 R47 1.92939 -0.00000 -0.00002 0.00001 -0.00001 1.92938 R48 1.92686 -0.00000 -0.00001 0.00001 -0.00000 1.92686 R49 2.00138 -0.00009 -0.00003 -0.00007 -0.00010 2.00128 R50 1.92949 0.00000 0.00004 -0.00001 0.00003 1.92952 R51 2.80907 0.00001 0.00000 -0.00002 -0.00001 2.80905 R52 2.87899 -0.00003 -0.00020 0.00000 -0.00020 2.87879 R53 3.11448 0.00004 0.00005 -0.00002 0.00002 3.11450 R54 2.69474 0.00000 0.00011 0.00003 0.00014 2.69489 R55 2.07569 0.00001 -0.00008 0.00002 -0.00006 2.07563 R56 2.06865 -0.00001 0.00000 -0.00000 -0.00000 2.06865 R57 2.06793 -0.00000 -0.00002 -0.00001 -0.00003 2.06790 R58 2.70197 -0.00001 0.00001 -0.00001 0.00001 2.70198 R59 2.06713 0.00000 0.00001 0.00000 0.00001 2.06714 R60 2.06775 0.00000 0.00001 0.00000 0.00001 2.06775 R61 2.07647 0.00000 -0.00006 0.00001 -0.00005 2.07642 A1 2.17743 0.00009 -0.00004 0.00003 -0.00000 2.17742 A2 1.91717 0.00007 -0.00011 0.00004 -0.00007 1.91710 A3 1.95300 -0.00003 0.00004 0.00001 0.00006 1.95306 A4 1.81573 0.00003 0.00008 -0.00020 -0.00011 1.81562 A5 1.81107 -0.00017 0.00016 -0.00010 0.00006 1.81113 A6 1.73501 -0.00001 -0.00016 0.00025 0.00009 1.73510 A7 2.13436 0.00044 0.00021 -0.00004 0.00017 2.13453 A8 1.92875 0.00013 -0.00003 0.00007 0.00003 1.92879 A9 1.91603 0.00018 0.00016 0.00000 0.00017 1.91620 A10 1.93218 -0.00048 0.00025 0.00002 0.00027 1.93244 A11 1.88559 -0.00005 -0.00017 -0.00007 -0.00024 1.88535 A12 1.92897 0.00010 -0.00013 -0.00013 -0.00026 1.92871 A13 1.87083 0.00014 -0.00009 0.00012 0.00002 1.87086 A14 1.87375 0.00014 -0.00015 0.00002 -0.00013 1.87363 A15 1.94275 -0.00016 -0.00015 0.00004 -0.00010 1.94264 A16 2.04368 -0.00005 0.00049 -0.00008 0.00042 2.04410 A17 1.88086 0.00005 0.00008 0.00001 0.00009 1.88095 A18 1.93194 -0.00004 -0.00036 -0.00002 -0.00038 1.93156 A19 1.78514 0.00005 0.00008 0.00002 0.00009 1.78523 A20 1.92569 -0.00010 0.00005 -0.00009 -0.00004 1.92566 A21 1.92186 0.00005 -0.00003 0.00017 0.00014 1.92200 A22 1.89210 -0.00039 0.00037 -0.00031 0.00006 1.89217 A23 1.85818 0.00012 -0.00010 0.00005 -0.00005 1.85813 A24 1.85913 0.00024 0.00005 -0.00004 0.00001 1.85913 A25 2.03576 -0.00006 0.00019 -0.00015 0.00005 2.03581 A26 1.89304 -0.00001 -0.00046 0.00025 -0.00021 1.89283 A27 2.11293 -0.00072 -0.00020 -0.00000 -0.00020 2.11273 A28 2.25538 0.00069 0.00069 -0.00015 0.00054 2.25592 A29 1.86429 0.00004 0.00005 -0.00001 0.00004 1.86432 A30 2.14945 -0.00008 0.00025 -0.00008 0.00017 2.14963 A31 1.95811 0.00018 -0.00008 0.00005 -0.00003 1.95809 A32 2.17424 -0.00009 -0.00015 0.00003 -0.00012 2.17412 A33 1.84945 -0.00000 0.00018 -0.00006 0.00012 1.84958 A34 2.03716 -0.00051 0.00062 -0.00025 0.00037 2.03753 A35 2.37779 0.00053 -0.00089 0.00044 -0.00045 2.37734 A36 2.27927 0.00008 0.00023 -0.00004 0.00018 2.27945 A37 1.89940 -0.00008 -0.00017 0.00003 -0.00014 1.89926 A38 2.09621 0.00000 -0.00008 0.00004 -0.00004 2.09617 A39 2.25433 -0.00000 0.00004 -0.00002 0.00001 2.25434 A40 1.92181 -0.00003 0.00006 -0.00004 0.00002 1.92183 A41 2.10642 0.00003 -0.00009 0.00006 -0.00003 2.10639 A42 1.99699 -0.00001 -0.00008 0.00007 -0.00002 1.99697 A43 2.18708 0.00003 0.00005 -0.00000 0.00004 2.18712 A44 2.09912 -0.00002 0.00004 -0.00007 -0.00003 2.09909 A45 2.04150 -0.00003 -0.00001 -0.00007 -0.00009 2.04142 A46 2.15609 0.00003 -0.00004 0.00004 0.00000 2.15610 A47 2.08527 0.00000 0.00005 0.00004 0.00008 2.08536 A48 2.00175 -0.00002 -0.00006 -0.00025 -0.00031 2.00144 A49 2.09677 -0.00000 -0.00012 -0.00029 -0.00041 2.09636 A50 2.02258 0.00001 -0.00011 -0.00026 -0.00037 2.02222 A51 1.98051 -0.00004 0.00001 -0.00002 -0.00001 1.98050 A52 1.85253 -0.00013 0.00004 -0.00002 0.00001 1.85254 A53 2.21605 0.00013 -0.00005 0.00004 -0.00001 2.21605 A54 2.21411 0.00001 0.00002 -0.00003 -0.00000 2.21411 A55 1.87298 -0.00005 0.00019 -0.00009 0.00010 1.87308 A56 1.76816 0.00005 -0.00019 -0.00004 -0.00024 1.76793 A57 2.01374 0.00002 -0.00016 -0.00006 -0.00022 2.01352 A58 1.87683 -0.00007 0.00004 0.00000 0.00005 1.87688 A59 1.88059 -0.00001 -0.00012 -0.00005 -0.00016 1.88042 A60 2.04103 0.00005 0.00025 0.00022 0.00047 2.04150 A61 1.72810 -0.00009 0.00003 0.00003 0.00005 1.72816 A62 1.99648 0.00006 -0.00018 0.00005 -0.00014 1.99635 A63 1.91968 -0.00001 0.00021 -0.00015 0.00006 1.91974 A64 1.97732 -0.00009 -0.00001 0.00018 0.00017 1.97749 A65 1.93235 0.00015 0.00009 -0.00014 -0.00006 1.93230 A66 1.90454 -0.00002 -0.00011 0.00003 -0.00008 1.90445 A67 1.99466 0.00002 -0.00069 0.00036 -0.00033 1.99434 A68 1.62065 -0.00007 0.00026 -0.00014 0.00013 1.62078 A69 1.50792 0.00009 -0.00007 0.00010 0.00003 1.50795 A70 1.46280 -0.00007 -0.00002 0.00010 0.00008 1.46288 A71 1.71629 0.00004 -0.00028 -0.00004 -0.00032 1.71597 A72 2.08559 0.00004 -0.00001 0.00011 0.00010 2.08569 A73 1.91074 0.00002 -0.00004 0.00013 0.00008 1.91082 A74 1.85957 0.00000 -0.00008 0.00005 -0.00003 1.85954 A75 1.80059 -0.00003 0.00001 -0.00010 -0.00009 1.80050 A76 1.92543 -0.00004 0.00012 -0.00020 -0.00008 1.92535 A77 1.87258 -0.00001 0.00000 0.00001 0.00001 1.87260 A78 2.01207 -0.00002 0.00015 -0.00010 0.00005 2.01213 A79 1.82508 0.00001 -0.00011 0.00009 -0.00002 1.82506 A80 1.95312 0.00002 -0.00016 0.00005 -0.00011 1.95301 A81 1.88661 0.00000 0.00003 0.00005 0.00009 1.88670 A82 1.88265 0.00000 0.00002 -0.00001 0.00000 1.88266 A83 1.90042 -0.00001 0.00007 -0.00008 -0.00001 1.90041 A84 2.01662 0.00002 0.00006 0.00009 0.00015 2.01677 A85 1.73138 0.00006 -0.00009 0.00006 -0.00003 1.73135 A86 2.02814 -0.00005 -0.00003 -0.00013 -0.00016 2.02798 A87 1.89478 -0.00003 0.00001 -0.00001 0.00000 1.89478 A88 1.87431 0.00000 -0.00000 0.00003 0.00003 1.87434 A89 1.90925 0.00000 0.00005 -0.00005 -0.00000 1.90925 A90 1.87075 -0.00002 -0.00000 -0.00005 -0.00005 1.87070 A91 1.85866 0.00003 -0.00004 0.00009 0.00005 1.85870 A92 1.74135 0.00006 -0.00022 0.00012 -0.00010 1.74125 A93 2.16983 -0.00001 0.00007 0.00000 0.00007 2.16990 A94 1.96034 -0.00004 -0.00014 0.00000 -0.00014 1.96020 A95 1.81436 -0.00001 0.00027 -0.00013 0.00014 1.81450 A96 2.04692 0.00001 -0.00050 0.00014 -0.00035 2.04656 A97 1.93823 0.00001 -0.00019 -0.00003 -0.00022 1.93801 A98 1.86820 -0.00001 0.00018 -0.00008 0.00010 1.86830 A99 1.93735 -0.00001 -0.00012 0.00001 -0.00011 1.93724 A100 1.90342 -0.00000 0.00013 -0.00003 0.00010 1.90352 A101 1.89868 -0.00001 0.00015 -0.00000 0.00015 1.89883 A102 1.91764 0.00002 -0.00015 0.00014 -0.00001 1.91762 A103 2.04536 0.00004 -0.00007 0.00018 0.00011 2.04547 A104 1.93372 -0.00001 0.00000 0.00001 0.00002 1.93374 A105 1.87061 -0.00001 0.00002 -0.00004 -0.00001 1.87060 A106 1.93683 0.00002 -0.00007 0.00006 -0.00001 1.93682 A107 1.91664 0.00000 -0.00008 -0.00002 -0.00010 1.91654 A108 1.90447 -0.00001 0.00009 -0.00000 0.00009 1.90456 A109 1.90110 0.00000 0.00003 -0.00002 0.00001 1.90111 A110 3.22421 0.00014 -0.00035 0.00006 -0.00029 3.22392 A111 3.17909 -0.00002 -0.00030 0.00006 -0.00024 3.17884 A112 2.88289 -0.00008 0.00017 -0.00020 -0.00003 2.88287 A113 3.05126 0.00002 0.00031 -0.00002 0.00029 3.05155 D1 0.08178 0.00013 -0.00004 0.00100 0.00096 0.08274 D2 2.44914 0.00032 -0.00011 0.00093 0.00082 2.44996 D3 -1.96896 0.00014 0.00003 0.00085 0.00088 -1.96808 D4 -0.60942 -0.00003 0.00078 -0.00029 0.00049 -0.60893 D5 -3.00015 0.00001 0.00066 -0.00026 0.00040 -2.99975 D6 1.41417 0.00003 0.00058 -0.00010 0.00048 1.41465 D7 0.69455 0.00008 0.00049 -0.00063 -0.00014 0.69441 D8 -1.38357 -0.00005 0.00061 -0.00058 0.00003 -1.38354 D9 2.83759 -0.00004 0.00047 -0.00073 -0.00027 2.83732 D10 3.06227 0.00006 -0.00011 0.00038 0.00027 3.06253 D11 -1.16639 0.00012 -0.00019 0.00043 0.00024 -1.16616 D12 0.87795 0.00003 0.00014 0.00044 0.00057 0.87852 D13 -1.07800 -0.00004 -0.00007 0.00038 0.00031 -1.07769 D14 0.97653 0.00002 -0.00015 0.00044 0.00028 0.97681 D15 3.02087 -0.00007 0.00017 0.00044 0.00062 3.02148 D16 0.97289 0.00003 -0.00040 0.00030 -0.00010 0.97279 D17 3.02742 0.00009 -0.00048 0.00035 -0.00013 3.02728 D18 -1.21143 0.00000 -0.00015 0.00035 0.00020 -1.21123 D19 2.48529 -0.00018 0.00013 0.00017 0.00029 2.48558 D20 -1.74768 -0.00007 -0.00010 0.00023 0.00013 -1.74755 D21 0.28929 -0.00007 -0.00043 0.00022 -0.00021 0.28908 D22 -0.82701 0.00014 0.00008 -0.00023 -0.00015 -0.82716 D23 -2.79211 0.00021 0.00005 -0.00018 -0.00014 -2.79225 D24 1.26890 0.00010 -0.00003 -0.00039 -0.00042 1.26848 D25 -2.98193 0.00002 0.00021 -0.00018 0.00003 -2.98191 D26 1.33616 0.00009 0.00018 -0.00014 0.00004 1.33619 D27 -0.88601 -0.00003 0.00010 -0.00035 -0.00025 -0.88626 D28 1.30140 -0.00005 0.00023 -0.00020 0.00003 1.30143 D29 -0.66370 0.00002 0.00020 -0.00016 0.00004 -0.66366 D30 -2.88587 -0.00009 0.00012 -0.00036 -0.00025 -2.88612 D31 2.43381 0.00010 0.00073 -0.00026 0.00047 2.43429 D32 -1.82180 0.00019 0.00099 -0.00039 0.00059 -1.82121 D33 0.21176 0.00006 0.00058 -0.00023 0.00035 0.21212 D34 0.47803 -0.00004 -0.00128 0.00054 -0.00074 0.47729 D35 -3.04638 -0.00002 0.00065 -0.00004 0.00061 -3.04577 D36 2.54580 -0.00006 -0.00110 0.00056 -0.00053 2.54526 D37 -0.97861 -0.00003 0.00084 -0.00002 0.00082 -0.97780 D38 -1.53292 0.00002 -0.00111 0.00051 -0.00060 -1.53352 D39 1.22586 0.00005 0.00082 -0.00007 0.00075 1.22661 D40 -0.61497 -0.00002 -0.00049 0.00009 -0.00040 -0.61537 D41 -2.72272 0.00012 -0.00041 -0.00016 -0.00057 -2.72329 D42 1.41010 0.00011 -0.00030 -0.00011 -0.00041 1.40968 D43 -2.76749 -0.00014 -0.00050 -0.00008 -0.00057 -2.76806 D44 1.40795 -0.00000 -0.00042 -0.00033 -0.00075 1.40720 D45 -0.74242 -0.00002 -0.00031 -0.00028 -0.00059 -0.74301 D46 1.41797 -0.00041 -0.00034 -0.00011 -0.00045 1.41751 D47 -0.68977 -0.00027 -0.00027 -0.00036 -0.00063 -0.69040 D48 -2.84015 -0.00028 -0.00016 -0.00032 -0.00047 -2.84062 D49 -0.26309 0.00012 0.00086 -0.00036 0.00050 -0.26259 D50 2.82428 0.00019 0.00134 -0.00028 0.00105 2.82534 D51 -3.09758 -0.00008 -0.00084 0.00014 -0.00070 -3.09828 D52 -0.01020 -0.00001 -0.00036 0.00021 -0.00015 -0.01035 D53 -2.81758 0.00013 -0.00114 0.00019 -0.00095 -2.81854 D54 0.35606 0.00011 -0.00139 0.00038 -0.00102 0.35504 D55 -0.01682 -0.00000 0.00051 -0.00032 0.00019 -0.01663 D56 -3.12636 -0.00002 0.00026 -0.00014 0.00012 -3.12624 D57 0.03292 0.00002 0.00005 -0.00001 0.00004 0.03295 D58 -2.93535 -0.00012 0.00057 -0.00067 -0.00010 -2.93546 D59 3.11938 0.00009 0.00055 0.00006 0.00061 3.11999 D60 0.15111 -0.00004 0.00107 -0.00060 0.00047 0.15158 D61 2.95741 -0.00000 0.00011 -0.00001 0.00010 2.95752 D62 -0.04280 -0.00002 0.00029 -0.00020 0.00009 -0.04271 D63 -0.40877 -0.00001 -0.00029 0.00073 0.00044 -0.40833 D64 2.87420 -0.00002 -0.00011 0.00054 0.00042 2.87463 D65 0.96655 0.00001 -0.00089 0.00012 -0.00077 0.96578 D66 -2.27144 0.00003 -0.00052 0.00008 -0.00044 -2.27188 D67 -1.93297 -0.00005 -0.00039 -0.00070 -0.00109 -1.93406 D68 1.11222 -0.00003 -0.00002 -0.00074 -0.00076 1.11146 D69 -1.95241 0.00001 -0.00130 -0.00003 -0.00134 -1.95375 D70 -0.00105 -0.00002 -0.00126 -0.00004 -0.00130 -0.00235 D71 1.99488 -0.00004 -0.00121 -0.00015 -0.00136 1.99352 D72 1.38632 0.00002 -0.00102 -0.00103 -0.00205 1.38427 D73 -2.94551 -0.00001 -0.00098 -0.00104 -0.00201 -2.94752 D74 -0.94958 -0.00003 -0.00092 -0.00115 -0.00207 -0.95165 D75 -0.03425 -0.00001 0.00042 -0.00023 0.00019 -0.03406 D76 -3.13736 -0.00001 0.00036 -0.00029 0.00007 -3.13728 D77 2.95256 0.00001 0.00022 -0.00002 0.00020 2.95276 D78 -0.15054 -0.00000 0.00016 -0.00008 0.00008 -0.15046 D79 0.03696 0.00001 -0.00051 0.00033 -0.00018 0.03678 D80 -3.13663 0.00003 -0.00025 0.00014 -0.00011 -3.13674 D81 -2.98063 -0.00001 -0.00038 0.00017 -0.00021 -2.98084 D82 0.12896 0.00001 -0.00013 -0.00002 -0.00015 0.12881 D83 -3.05563 0.00001 -0.00018 0.00049 0.00031 -3.05532 D84 0.08774 0.00000 -0.00012 0.00012 0.00001 0.08774 D85 0.12066 0.00001 -0.00023 0.00044 0.00021 0.12087 D86 -3.01916 -0.00000 -0.00017 0.00007 -0.00010 -3.01926 D87 -3.09326 -0.00000 0.00009 -0.00009 0.00000 -3.09326 D88 0.02115 -0.00000 0.00002 -0.00006 -0.00004 0.02111 D89 0.05020 -0.00001 0.00016 -0.00048 -0.00032 0.04988 D90 -3.11857 -0.00001 0.00009 -0.00046 -0.00037 -3.11894 D91 -2.99385 -0.00002 0.00074 -0.00031 0.00043 -2.99341 D92 -0.45725 -0.00003 0.00024 -0.00173 -0.00149 -0.45874 D93 0.17377 -0.00002 0.00081 -0.00034 0.00048 0.17425 D94 2.71037 -0.00003 0.00031 -0.00175 -0.00144 2.70893 D95 -0.06254 0.00001 0.00004 -0.00004 -0.00000 -0.06254 D96 3.05123 0.00001 -0.00003 -0.00002 -0.00005 3.05117 D97 3.09144 0.00001 0.00032 -0.00014 0.00018 3.09162 D98 -0.01167 -0.00001 0.00001 0.00009 0.00010 -0.01158 D99 0.77101 -0.00006 0.00014 0.00001 0.00015 0.77116 D100 2.89275 -0.00009 -0.00006 0.00016 0.00010 2.89285 D101 -1.24432 -0.00006 -0.00014 0.00022 0.00008 -1.24424 D102 -1.19117 0.00000 -0.00000 0.00013 0.00012 -1.19105 D103 0.93057 -0.00003 -0.00021 0.00028 0.00007 0.93064 D104 3.07669 -0.00000 -0.00029 0.00034 0.00005 3.07674 D105 2.97527 0.00004 -0.00005 0.00003 -0.00002 2.97524 D106 -1.18618 0.00001 -0.00026 0.00019 -0.00007 -1.18625 D107 0.95994 0.00003 -0.00034 0.00024 -0.00009 0.95985 D108 -2.70939 0.00005 -0.00086 0.00021 -0.00065 -2.71004 D109 -0.61765 -0.00002 -0.00080 0.00002 -0.00078 -0.61843 D110 1.49713 -0.00008 -0.00067 0.00014 -0.00053 1.49660 D111 2.67143 0.00004 0.00355 0.00014 0.00368 2.67512 D112 0.31525 0.00004 0.00350 0.00010 0.00360 0.31885 D113 -1.56675 0.00002 0.00330 0.00017 0.00347 -1.56328 D114 0.37727 0.00003 0.00134 -0.00069 0.00065 0.37791 D115 2.44604 0.00004 0.00131 -0.00064 0.00067 2.44671 D116 -1.81747 0.00005 0.00125 -0.00054 0.00071 -1.81676 D117 -3.02902 -0.00006 0.00155 -0.00090 0.00066 -3.02836 D118 -0.96025 -0.00005 0.00153 -0.00085 0.00068 -0.95957 D119 1.05943 -0.00005 0.00147 -0.00075 0.00072 1.06015 D120 -2.54876 -0.00002 0.00033 -0.00055 -0.00022 -2.54898 D121 -0.50834 -0.00001 0.00048 -0.00048 -0.00000 -0.50834 D122 1.54092 -0.00001 0.00046 -0.00050 -0.00004 1.54088 D123 -0.51737 -0.00001 0.00045 -0.00053 -0.00008 -0.51744 D124 1.52306 -0.00000 0.00060 -0.00046 0.00014 1.52320 D125 -2.71086 0.00000 0.00058 -0.00049 0.00010 -2.71077 D126 1.51461 -0.00001 0.00034 -0.00043 -0.00009 1.51452 D127 -2.72815 -0.00000 0.00049 -0.00036 0.00013 -2.72802 D128 -0.67889 0.00000 0.00047 -0.00038 0.00009 -0.67881 D129 -2.97741 -0.00004 -0.00083 0.00013 -0.00070 -2.97812 D130 -0.90861 -0.00004 -0.00078 0.00020 -0.00058 -0.90919 D131 1.14580 -0.00004 -0.00084 0.00018 -0.00066 1.14514 D132 0.42288 0.00005 -0.00100 0.00033 -0.00068 0.42220 D133 2.49168 0.00005 -0.00095 0.00040 -0.00055 2.49113 D134 -1.73709 0.00004 -0.00102 0.00038 -0.00063 -1.73772 D135 -3.02553 0.00001 -0.00048 -0.00020 -0.00068 -3.02621 D136 -1.00487 0.00001 -0.00050 -0.00014 -0.00063 -1.00550 D137 1.03785 0.00003 -0.00051 -0.00021 -0.00072 1.03714 D138 0.20640 -0.00001 -0.00079 -0.00018 -0.00096 0.20543 D139 2.22706 -0.00001 -0.00080 -0.00012 -0.00092 2.22614 D140 -2.01341 0.00002 -0.00081 -0.00019 -0.00100 -2.01441 D141 -1.37411 0.00003 0.00155 0.00020 0.00175 -1.37236 D142 0.60254 0.00003 0.00138 0.00021 0.00159 0.60413 D143 2.99174 -0.00002 0.00159 0.00010 0.00169 2.99344 D144 1.22340 -0.00001 0.00147 -0.00047 0.00100 1.22440 D145 -2.98387 -0.00001 0.00163 -0.00057 0.00106 -2.98282 D146 -0.89121 -0.00000 0.00149 -0.00045 0.00104 -0.89017 D147 0.84021 0.00001 -0.00112 0.00038 -0.00074 0.83947 D148 2.93107 -0.00000 -0.00121 0.00034 -0.00086 2.93021 D149 -1.27832 0.00001 -0.00119 0.00033 -0.00086 -1.27919 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.014812 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-1.157967D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:44:07 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.088422 14.150614 -1.566796 2 8 0 21.030833 13.885683 -2.686181 3 8 0 20.168576 13.500335 -0.192007 4 8 0 20.043878 15.799055 -1.236070 5 6 0 20.749372 16.757380 -2.030130 6 1 0 20.684319 16.498312 -3.091502 7 1 0 21.808840 16.766024 -1.747318 8 6 0 20.207322 18.161131 -1.789026 9 1 0 20.837352 18.858035 -2.358875 10 8 0 18.826560 18.294411 -2.285545 11 6 0 18.070527 19.104182 -1.417101 12 1 0 17.422584 19.768497 -1.991908 13 7 0 17.156825 18.209675 -0.602126 14 6 0 17.491483 16.920520 -0.339038 15 1 0 18.273915 16.392193 -0.868098 16 7 0 16.798539 16.420403 0.672310 17 6 0 15.930878 17.421222 1.071081 18 6 0 14.826529 17.386491 1.967572 19 8 0 14.354894 16.427495 2.588124 20 7 0 14.231419 18.667836 2.056719 21 1 0 13.484656 18.736762 2.739771 22 6 0 14.590734 19.768918 1.304716 23 7 0 13.940898 20.939302 1.571315 24 1 0 14.130586 21.686110 0.916457 25 1 0 13.010861 20.924228 1.965165 26 7 0 15.531244 19.745505 0.385306 27 6 0 16.168690 18.557553 0.297645 28 6 0 20.075770 18.617882 -0.334095 29 1 0 19.586654 17.815875 0.214087 30 6 0 19.065574 19.769466 -0.470081 31 1 0 18.638659 20.083966 0.483485 32 1 0 19.527633 20.634784 -0.959399 33 8 0 21.279042 18.904200 0.314181 34 78 0 17.442074 14.619759 1.435739 35 7 0 19.356991 15.333703 1.784856 36 7 0 15.432710 13.977712 1.256623 37 7 0 18.335164 12.747668 1.703280 38 1 0 17.737063 11.943917 1.513692 39 1 0 19.074755 12.803322 0.947333 40 1 0 18.784508 12.587526 2.606057 41 1 0 15.221845 13.080078 1.691939 42 1 0 14.882170 14.707310 1.741475 43 1 0 15.133312 13.931074 0.281639 44 1 0 19.516475 16.376508 1.873521 45 1 0 19.699451 14.969243 2.676358 46 1 0 19.958693 14.940140 1.039995 47 15 0 21.212470 18.759153 2.008218 48 8 0 22.587266 18.441995 2.476181 49 8 0 19.982469 17.917014 2.322251 50 8 0 20.755593 20.292842 2.402398 51 6 0 21.766595 21.298553 2.392155 52 1 0 22.091620 21.520535 1.366722 53 1 0 21.326970 22.199965 2.830917 54 1 0 22.636492 20.986002 2.977857 55 8 0 18.509460 13.922111 -2.020152 56 6 0 18.157465 14.271648 -3.361166 57 1 0 18.874218 13.851695 -4.072843 58 1 0 17.161533 13.860335 -3.551514 59 1 0 18.122468 15.362660 -3.486914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024310 0.0939659 0.0687008 Leave Link 202 at Mon Dec 8 20:44:07 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.5803373869 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:44:07 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54271. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.71D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:44:08 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:44:08 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002381 0.002670 -0.000190 Rot= 1.000000 -0.000028 -0.000014 0.000041 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:44:08 2025, MaxMem= 4026531840 cpu: 5.4 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52031860892 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52031860892 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.80D-04 OVMax= 8.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -2465.52033754816 Delta-E= -0.000018939245 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52033754816 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.20D-05 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= 0.141 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.38D-04 DE=-1.89D-05 OVMax= 1.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.08D+00 E= -2465.52033765986 Delta-E= -0.000000111700 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52033765986 IErMin= 3 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.581D+00 0.456D+00 Coeff: -0.378D-01 0.581D+00 0.456D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=5.12D-05 DE=-1.12D-07 OVMax= 8.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.97D-07 CP: 1.00D+00 1.08D+00 5.19D-01 E= -2465.52033774791 Delta-E= -0.000000088043 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52033774791 IErMin= 4 ErrMin= 3.97D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-02 0.137D+00 0.269D+00 0.604D+00 Coeff: -0.981D-02 0.137D+00 0.269D+00 0.604D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=2.39D-05 DE=-8.80D-08 OVMax= 3.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.09D+00 6.35D-01 7.24D-01 E= -2465.52033775904 Delta-E= -0.000000011131 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52033775904 IErMin= 5 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.345D-01 0.127D+00 0.370D+00 0.471D+00 Coeff: -0.282D-02 0.345D-01 0.127D+00 0.370D+00 0.471D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=8.77D-06 DE=-1.11D-08 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 1.00D+00 1.09D+00 6.37D-01 8.18D-01 6.43D-01 E= -2465.52033776043 Delta-E= -0.000000001394 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52033776043 IErMin= 6 ErrMin= 5.44D-07 ErrMax= 5.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.600D-02 0.267D-01 0.110D+00 0.279D+00 0.589D+00 Coeff: 0.130D-03-0.600D-02 0.267D-01 0.110D+00 0.279D+00 0.589D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=5.82D-06 DE=-1.39D-09 OVMax= 5.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.09D+00 6.48D-01 8.29D-01 7.50D-01 CP: 7.42D-01 E= -2465.52033776072 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52033776072 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.760D-02 0.926D-03 0.215D-01 0.109D+00 0.344D+00 Coeff-Com: 0.532D+00 Coeff: 0.381D-03-0.760D-02 0.926D-03 0.215D-01 0.109D+00 0.344D+00 Coeff: 0.532D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.73D-06 DE=-2.92D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.09D+00 6.50D-01 8.39D-01 7.61D-01 CP: 8.60D-01 8.13D-01 E= -2465.52033776069 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.52033776072 IErMin= 8 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 3.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.321D-02-0.384D-02-0.640D-02 0.133D-01 0.886D-01 Coeff-Com: 0.298D+00 0.613D+00 Coeff: 0.189D-03-0.321D-02-0.384D-02-0.640D-02 0.133D-01 0.886D-01 Coeff: 0.298D+00 0.613D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=1.42D-06 DE= 3.64D-11 OVMax= 1.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.38D-09 CP: 1.00D+00 1.09D+00 6.50D-01 8.43D-01 7.78D-01 CP: 8.89D-01 9.35D-01 8.12D-01 E= -2465.52033776069 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -2465.52033776072 IErMin= 9 ErrMin= 2.40D-08 ErrMax= 2.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 4.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.431D-04-0.273D-02-0.980D-02-0.192D-01-0.310D-01 Coeff-Com: 0.582D-01 0.392D+00 0.613D+00 Coeff: 0.240D-04-0.431D-04-0.273D-02-0.980D-02-0.192D-01-0.310D-01 Coeff: 0.582D-01 0.392D+00 0.613D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=6.84D-07 DE= 0.00D+00 OVMax= 7.37D-07 SCF Done: E(RB3LYP) = -2465.52033776 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0386 KE= 2.373857729153D+03 PE=-1.563476844290D+04 EE= 5.862810038602D+03 Leave Link 502 at Mon Dec 8 20:44:36 2025, MaxMem= 4026531840 cpu: 672.3 elap: 28.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:44:36 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54271. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:44:37 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:44:37 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:44:47 2025, MaxMem= 4026531840 cpu: 252.1 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.33336920D+00 1.04968836D-02 4.94519764D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000040857 0.000150177 0.000005152 2 8 0.000014570 -0.000023753 -0.000005516 3 8 -0.000189439 -0.000049549 0.000063058 4 8 0.000104277 -0.000121915 0.000157443 5 6 -0.000011159 0.000016453 -0.000170471 6 1 -0.000011966 0.000007444 -0.000000760 7 1 -0.000023824 -0.000008977 -0.000004879 8 6 0.000026093 0.000005111 0.000032155 9 1 -0.000009738 -0.000000935 0.000005316 10 8 -0.000019424 -0.000110659 -0.000008653 11 6 -0.000167775 -0.000000734 -0.000018531 12 1 -0.000002856 0.000015591 0.000002337 13 7 0.000203646 -0.000017636 0.000064873 14 6 0.000018615 0.000075982 0.000125733 15 1 0.000030795 -0.000008424 -0.000013681 16 7 0.000129233 0.000045899 0.000134336 17 6 -0.000101356 -0.000023554 -0.000089035 18 6 -0.000011311 -0.000031807 0.000028423 19 8 0.000008276 0.000022423 -0.000014625 20 7 -0.000001225 0.000003192 0.000016366 21 1 0.000008737 0.000016080 0.000011153 22 6 -0.000029737 0.000042911 0.000009528 23 7 -0.000024159 -0.000045545 0.000013486 24 1 0.000034080 -0.000000932 0.000018940 25 1 -0.000003520 -0.000001911 -0.000031269 26 7 0.000007507 -0.000013124 -0.000039832 27 6 -0.000047316 0.000054660 -0.000063709 28 6 -0.000065423 0.000111018 -0.000008189 29 1 0.000032220 -0.000005223 -0.000008440 30 6 0.000056986 -0.000028847 -0.000003492 31 1 0.000006114 0.000012486 -0.000011904 32 1 0.000003702 -0.000005349 -0.000019241 33 8 -0.000018242 -0.000093710 0.000034981 34 78 -0.000081988 -0.000039900 -0.000106069 35 7 -0.000111389 0.000050150 0.000112772 36 7 0.000058104 -0.000001520 -0.000012626 37 7 0.000135931 0.000044619 -0.000145285 38 1 0.000020088 -0.000009881 -0.000019830 39 1 -0.000054322 -0.000028414 0.000066547 40 1 0.000003670 0.000014293 -0.000009570 41 1 0.000010155 -0.000012225 0.000001218 42 1 -0.000025005 0.000014749 0.000009934 43 1 -0.000012902 0.000000906 0.000002916 44 1 0.000019708 -0.000010921 -0.000051154 45 1 0.000011071 0.000017732 0.000012686 46 1 0.000066554 -0.000049275 -0.000089505 47 15 0.000001428 -0.000033742 -0.000046262 48 8 0.000003321 0.000011557 -0.000012439 49 8 -0.000012710 0.000003783 0.000024209 50 8 0.000015383 0.000061368 0.000087916 51 6 -0.000048594 0.000006656 0.000019864 52 1 0.000035427 0.000011648 -0.000010611 53 1 -0.000020205 -0.000007575 -0.000021234 54 1 0.000008384 -0.000008755 -0.000009395 55 8 -0.000000151 -0.000030628 -0.000034703 56 6 -0.000022480 -0.000012729 0.000018224 57 1 0.000007154 0.000003659 0.000005794 58 1 -0.000001896 0.000002080 0.000012259 59 1 0.000008026 0.000015521 -0.000016713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203646 RMS 0.000054159 Leave Link 716 at Mon Dec 8 20:44:47 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 0.000753690 RMS 0.000121266 Search for a local minimum. Step number 131 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12127D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 DE= -1.22D-06 DEPred=-1.16D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 2.8177D+00 3.1269D-02 Trust test= 1.05D+00 RLast= 1.04D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 0 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 0 Eigenvalues --- 0.00114 0.00177 0.00232 0.00260 0.00343 Eigenvalues --- 0.00429 0.00632 0.00723 0.00798 0.00942 Eigenvalues --- 0.01028 0.01290 0.01381 0.01468 0.01669 Eigenvalues --- 0.01712 0.01805 0.01860 0.01923 0.02076 Eigenvalues --- 0.02188 0.02369 0.02506 0.02705 0.02776 Eigenvalues --- 0.03010 0.03256 0.03392 0.03477 0.03640 Eigenvalues --- 0.03830 0.03882 0.04037 0.04176 0.04471 Eigenvalues --- 0.04797 0.05049 0.05261 0.05508 0.05693 Eigenvalues --- 0.05998 0.06089 0.06334 0.06509 0.06729 Eigenvalues --- 0.07120 0.07484 0.07971 0.08739 0.09398 Eigenvalues --- 0.09891 0.09936 0.10253 0.10432 0.10510 Eigenvalues --- 0.11158 0.11630 0.11851 0.12053 0.12330 Eigenvalues --- 0.12625 0.13075 0.14340 0.14582 0.14843 Eigenvalues --- 0.15045 0.15300 0.15423 0.15723 0.15757 Eigenvalues --- 0.15788 0.15905 0.15951 0.15983 0.16028 Eigenvalues --- 0.16087 0.16103 0.16215 0.16420 0.16498 Eigenvalues --- 0.16629 0.16728 0.16928 0.17184 0.17918 Eigenvalues --- 0.18402 0.18995 0.19740 0.19955 0.20849 Eigenvalues --- 0.21286 0.21794 0.22478 0.22716 0.23491 Eigenvalues --- 0.24152 0.24325 0.24398 0.24712 0.24900 Eigenvalues --- 0.25022 0.25227 0.25982 0.26789 0.27422 Eigenvalues --- 0.27905 0.28457 0.28949 0.30746 0.31057 Eigenvalues --- 0.31326 0.32728 0.33178 0.33621 0.33802 Eigenvalues --- 0.34183 0.34218 0.34324 0.34349 0.34364 Eigenvalues --- 0.34458 0.34470 0.34524 0.34630 0.34691 Eigenvalues --- 0.34767 0.35263 0.35619 0.35739 0.36311 Eigenvalues --- 0.36521 0.36607 0.37118 0.39592 0.40325 Eigenvalues --- 0.40653 0.42115 0.42864 0.43159 0.43322 Eigenvalues --- 0.43363 0.43447 0.43527 0.43768 0.43954 Eigenvalues --- 0.44128 0.44303 0.44538 0.45888 0.47117 Eigenvalues --- 0.47382 0.48184 0.49883 0.50067 0.52090 Eigenvalues --- 0.54719 0.55611 0.58938 0.60177 0.62836 Eigenvalues --- 0.65471 0.66805 0.67149 0.72161 0.74312 Eigenvalues --- 0.80161 0.92558 1.33229 1.37831 5.60430 Eigenvalues --- 16.07846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.90927174D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.22D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8214571260D-03 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 4.92D-08 Info= 0 Equed=N FErr= 4.16D-12 BErr= 8.11D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.90D-08 Info= 0 Equed=N FErr= 3.72D-12 BErr= 4.15D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.88D-07 Info= 0 Equed=N FErr= 1.00D-12 BErr= 3.52D-17 Old DIIS coefficients: 2.52779 -2.45194 0.98157 -0.08880 0.10089 Old DIIS coefficients: -0.17140 0.10190 0.00000 0.00000 RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.19684 -2.00000 0.85305 -0.07718 0.08768 RFO-DIIS coefs: -0.14896 0.08856 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00204698 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ITry= 1 IFail=0 DXMaxC= 1.08D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81014 0.00002 -0.00002 -0.00001 -0.00003 2.81011 R2 2.87793 0.00007 0.00005 -0.00005 0.00000 2.87793 R3 3.17829 -0.00007 0.00007 -0.00000 0.00007 3.17837 R4 3.13425 0.00002 -0.00018 -0.00004 -0.00022 3.13403 R5 2.70346 0.00018 -0.00012 0.00001 -0.00011 2.70335 R6 2.06824 -0.00000 0.00003 0.00002 0.00005 2.06830 R7 2.07227 -0.00002 0.00003 -0.00006 -0.00003 2.07225 R8 2.87987 0.00001 -0.00005 0.00000 -0.00005 2.87983 R9 2.07641 -0.00001 0.00002 0.00001 0.00003 2.07644 R10 2.78425 -0.00006 0.00005 0.00009 0.00014 2.78439 R11 2.89242 -0.00002 0.00011 0.00007 0.00018 2.89261 R12 2.66009 0.00000 -0.00005 0.00000 -0.00005 2.66005 R13 2.06279 0.00001 -0.00001 0.00002 0.00002 2.06280 R14 2.86540 -0.00025 0.00006 -0.00012 -0.00006 2.86534 R15 2.88427 0.00002 -0.00002 0.00012 0.00010 2.88438 R16 2.56553 -0.00028 -0.00003 -0.00004 -0.00007 2.56546 R17 2.60961 0.00004 -0.00004 -0.00005 -0.00008 2.60953 R18 2.04513 0.00003 -0.00001 0.00005 0.00004 2.04517 R19 2.50210 -0.00034 -0.00009 -0.00005 -0.00014 2.50196 R20 2.61404 0.00015 0.00001 0.00002 0.00004 2.61408 R21 3.89085 -0.00006 -0.00000 -0.00014 -0.00014 3.89071 R22 2.68879 0.00000 -0.00001 0.00005 0.00004 2.68882 R23 2.63615 0.00021 0.00006 0.00006 0.00012 2.63627 R24 2.33532 -0.00003 0.00003 -0.00001 0.00002 2.33534 R25 2.67511 0.00003 -0.00004 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1.99242 D72 1.38427 0.00005 -0.00204 -0.00219 -0.00423 1.38004 D73 -2.94752 0.00002 -0.00202 -0.00224 -0.00425 -2.95178 D74 -0.95165 -0.00002 -0.00203 -0.00228 -0.00431 -0.95596 D75 -0.03406 -0.00002 0.00021 -0.00029 -0.00009 -0.03415 D76 -3.13728 -0.00002 0.00011 -0.00029 -0.00018 -3.13747 D77 2.95276 0.00001 0.00022 0.00007 0.00030 2.95306 D78 -0.15046 0.00001 0.00012 0.00008 0.00020 -0.15026 D79 0.03678 0.00001 -0.00029 0.00039 0.00009 0.03688 D80 -3.13674 0.00004 -0.00012 0.00007 -0.00006 -3.13680 D81 -2.98084 -0.00002 -0.00031 0.00009 -0.00023 -2.98107 D82 0.12881 0.00001 -0.00015 -0.00023 -0.00038 0.12844 D83 -3.05532 0.00001 0.00018 0.00056 0.00073 -3.05459 D84 0.08774 -0.00000 -0.00002 0.00008 0.00006 0.08780 D85 0.12087 0.00000 0.00009 0.00056 0.00065 0.12151 D86 -3.01926 -0.00001 -0.00011 0.00008 -0.00003 -3.01928 D87 -3.09326 0.00000 0.00004 -0.00005 -0.00001 -3.09326 D88 0.02111 -0.00000 -0.00008 -0.00012 -0.00020 0.02091 D89 0.04988 -0.00001 -0.00017 -0.00055 -0.00072 0.04917 D90 -3.11894 -0.00001 -0.00029 -0.00062 -0.00091 -3.11984 D91 -2.99341 -0.00003 0.00018 -0.00017 0.00001 -2.99341 D92 -0.45874 -0.00003 -0.00098 -0.00266 -0.00364 -0.46238 D93 0.17425 -0.00003 0.00029 -0.00010 0.00019 0.17444 D94 2.70893 -0.00003 -0.00087 -0.00258 -0.00346 2.70547 D95 -0.06254 0.00001 0.00007 -0.00002 0.00005 -0.06249 D96 3.05117 0.00001 -0.00005 -0.00010 -0.00015 3.05103 D97 3.09162 0.00002 0.00024 -0.00019 0.00005 3.09167 D98 -0.01158 -0.00001 0.00004 0.00019 0.00023 -0.01134 D99 0.77116 -0.00008 0.00004 0.00000 0.00004 0.77120 D100 2.89285 -0.00009 -0.00004 0.00001 -0.00003 2.89282 D101 -1.24424 -0.00006 -0.00000 0.00010 0.00010 -1.24414 D102 -1.19105 -0.00001 -0.00006 0.00014 0.00008 -1.19097 D103 0.93064 -0.00003 -0.00014 0.00014 0.00000 0.93065 D104 3.07674 0.00000 -0.00010 0.00024 0.00014 3.07688 D105 2.97524 0.00003 -0.00002 0.00003 0.00001 2.97526 D106 -1.18625 0.00001 -0.00011 0.00004 -0.00006 -1.18631 D107 0.95985 0.00004 -0.00006 0.00013 0.00007 0.95992 D108 -2.71004 0.00006 -0.00057 0.00158 0.00101 -2.70903 D109 -0.61843 -0.00001 -0.00061 0.00132 0.00071 -0.61772 D110 1.49660 -0.00009 -0.00053 0.00146 0.00093 1.49753 D111 2.67512 0.00001 0.00189 -0.00101 0.00088 2.67600 D112 0.31885 0.00001 0.00185 -0.00097 0.00088 0.31974 D113 -1.56328 0.00002 0.00178 -0.00106 0.00072 -1.56256 D114 0.37791 0.00004 -0.00009 -0.00085 -0.00094 0.37698 D115 2.44671 0.00005 -0.00010 -0.00077 -0.00087 2.44584 D116 -1.81676 0.00005 -0.00017 -0.00047 -0.00064 -1.81740 D117 -3.02836 -0.00007 -0.00015 -0.00093 -0.00108 -3.02944 D118 -0.95957 -0.00006 -0.00015 -0.00086 -0.00101 -0.96057 D119 1.06015 -0.00006 -0.00022 -0.00056 -0.00078 1.05937 D120 -2.54898 -0.00002 0.00000 -0.00132 -0.00132 -2.55031 D121 -0.50834 -0.00002 -0.00002 -0.00105 -0.00107 -0.50941 D122 1.54088 -0.00002 0.00013 -0.00116 -0.00102 1.53986 D123 -0.51744 -0.00001 0.00004 -0.00119 -0.00115 -0.51860 D124 1.52320 -0.00000 0.00002 -0.00092 -0.00090 1.52230 D125 -2.71077 0.00000 0.00018 -0.00103 -0.00085 -2.71162 D126 1.51452 -0.00000 -0.00010 -0.00091 -0.00101 1.51350 D127 -2.72802 -0.00000 -0.00013 -0.00064 -0.00076 -2.72879 D128 -0.67881 0.00000 0.00003 -0.00074 -0.00071 -0.67952 D129 -2.97812 -0.00004 0.00016 -0.00038 -0.00022 -2.97833 D130 -0.90919 -0.00004 0.00010 -0.00016 -0.00007 -0.90925 D131 1.14514 -0.00004 0.00019 -0.00026 -0.00008 1.14507 D132 0.42220 0.00006 0.00023 -0.00028 -0.00005 0.42215 D133 2.49113 0.00005 0.00016 -0.00007 0.00010 2.49123 D134 -1.73772 0.00005 0.00025 -0.00017 0.00009 -1.73764 D135 -3.02621 0.00000 -0.00033 -0.00013 -0.00045 -3.02666 D136 -1.00550 0.00002 -0.00028 -0.00014 -0.00042 -1.00592 D137 1.03714 0.00004 -0.00030 -0.00016 -0.00046 1.03667 D138 0.20543 -0.00002 -0.00043 -0.00033 -0.00076 0.20467 D139 2.22614 -0.00000 -0.00038 -0.00034 -0.00073 2.22541 D140 -2.01441 0.00002 -0.00040 -0.00036 -0.00077 -2.01518 D141 -1.37236 0.00002 0.00083 -0.00007 0.00076 -1.37160 D142 0.60413 0.00001 0.00071 0.00001 0.00072 0.60485 D143 2.99344 -0.00003 0.00088 -0.00017 0.00070 2.99414 D144 1.22440 -0.00002 0.00105 -0.00012 0.00093 1.22532 D145 -2.98282 -0.00002 0.00110 -0.00016 0.00094 -2.98187 D146 -0.89017 -0.00001 0.00107 -0.00007 0.00100 -0.88917 D147 0.83947 0.00000 0.00007 -0.00087 -0.00080 0.83867 D148 2.93021 0.00001 -0.00001 -0.00092 -0.00093 2.92928 D149 -1.27919 0.00001 0.00000 -0.00093 -0.00093 -1.28011 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.010756 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-1.415518D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:44:47 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.087823 14.150520 -1.567240 2 8 0 21.031048 13.885397 -2.685872 3 8 0 20.166019 13.499234 -0.192814 4 8 0 20.044928 15.798767 -1.235136 5 6 0 20.749215 16.757181 -2.030057 6 1 0 20.682962 16.498167 -3.091397 7 1 0 21.809044 16.765999 -1.748662 8 6 0 20.207194 18.160887 -1.788790 9 1 0 20.836812 18.857767 -2.359155 10 8 0 18.826025 18.293785 -2.284496 11 6 0 18.070619 19.104073 -1.416027 12 1 0 17.422242 19.768213 -1.990562 13 7 0 17.157502 18.209875 -0.600115 14 6 0 17.492876 16.921150 -0.336030 15 1 0 18.275555 16.392767 -0.864711 16 7 0 16.799484 16.421070 0.674932 17 6 0 15.930603 17.421377 1.072399 18 6 0 14.825612 17.386437 1.968120 19 8 0 14.354268 16.427506 2.589014 20 7 0 14.229541 18.667384 2.056012 21 1 0 13.482671 18.736461 2.738933 22 6 0 14.588550 19.768258 1.303529 23 7 0 13.937482 20.938349 1.569121 24 1 0 14.127348 21.684595 0.913628 25 1 0 13.005951 20.921923 1.959473 26 7 0 15.529799 19.745042 0.384932 27 6 0 16.168333 18.557515 0.298541 28 6 0 20.076537 18.618371 -0.333908 29 1 0 19.587791 17.816621 0.214934 30 6 0 19.066324 19.769832 -0.469944 31 1 0 18.639814 20.084966 0.483606 32 1 0 19.528105 20.634833 -0.960086 33 8 0 21.280320 18.904479 0.313398 34 78 0 17.442075 14.619773 1.437407 35 7 0 19.357665 15.332382 1.785752 36 7 0 15.432466 13.978512 1.258587 37 7 0 18.333906 12.747007 1.703561 38 1 0 17.735124 11.943666 1.514380 39 1 0 19.072822 12.802218 0.946989 40 1 0 18.783950 12.586488 2.605934 41 1 0 15.221591 13.080676 1.693474 42 1 0 14.882159 14.707997 1.743904 43 1 0 15.132736 13.932429 0.283677 44 1 0 19.518344 16.375000 1.873857 45 1 0 19.700153 14.968146 2.677350 46 1 0 19.958805 14.938131 1.040793 47 15 0 21.215192 18.758701 2.007723 48 8 0 22.590658 18.442639 2.474489 49 8 0 19.986280 17.915338 2.322387 50 8 0 20.757466 20.291816 2.402912 51 6 0 21.767603 21.298454 2.391328 52 1 0 22.090100 21.521498 1.365344 53 1 0 21.328210 22.199124 2.831824 54 1 0 22.639007 20.986016 2.974823 55 8 0 18.509181 13.923771 -2.022168 56 6 0 18.158343 14.274377 -3.363197 57 1 0 18.875664 13.854923 -4.074618 58 1 0 17.162592 13.863167 -3.554741 59 1 0 18.123408 15.365468 -3.488084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1023676 0.0939594 0.0686851 Leave Link 202 at Mon Dec 8 20:44:47 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.1839394173 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:44:48 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54267. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.70D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:44:48 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:44:48 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001325 0.001464 0.006801 Rot= 1.000000 0.000027 -0.000062 0.000024 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:44:48 2025, MaxMem= 4026531840 cpu: 5.4 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52032280834 DIIS: error= 7.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52032280834 IErMin= 1 ErrMin= 7.65D-05 ErrMax= 7.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.61D-04 OVMax= 5.38D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -2465.52034010757 Delta-E= -0.000017299239 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034010757 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.106D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.12D-04 DE=-1.73D-05 OVMax= 1.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.08D+00 E= -2465.52034022682 Delta-E= -0.000000119247 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034022682 IErMin= 3 ErrMin= 6.95D-06 ErrMax= 6.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.583D+00 0.453D+00 Coeff: -0.364D-01 0.583D+00 0.453D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=4.09D-05 DE=-1.19D-07 OVMax= 7.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 1.00D+00 1.09D+00 5.89D-01 E= -2465.52034031818 Delta-E= -0.000000091356 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034031818 IErMin= 4 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.135D+00 0.276D+00 0.599D+00 Coeff: -0.102D-01 0.135D+00 0.276D+00 0.599D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.05D-05 DE=-9.14D-08 OVMax= 2.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.10D+00 6.80D-01 7.58D-01 E= -2465.52034033167 Delta-E= -0.000000013489 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034033167 IErMin= 5 ErrMin= 9.56D-07 ErrMax= 9.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-02 0.256D-01 0.118D+00 0.342D+00 0.517D+00 Coeff: -0.264D-02 0.256D-01 0.118D+00 0.342D+00 0.517D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=6.71D-06 DE=-1.35D-08 OVMax= 1.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.28D-08 CP: 1.00D+00 1.10D+00 6.94D-01 8.11D-01 6.63D-01 E= -2465.52034033328 Delta-E= -0.000000001613 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034033328 IErMin= 6 ErrMin= 3.92D-07 ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.101D-01 0.210D-01 0.992D-01 0.326D+00 0.564D+00 Coeff: 0.271D-03-0.101D-01 0.210D-01 0.992D-01 0.326D+00 0.564D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.96D-06 DE=-1.61D-09 OVMax= 6.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.10D+00 7.01D-01 8.22D-01 7.61D-01 CP: 6.88D-01 E= -2465.52034033355 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52034033355 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.810D-02 0.256D-02 0.303D-01 0.148D+00 0.330D+00 Coeff-Com: 0.498D+00 Coeff: 0.365D-03-0.810D-02 0.256D-02 0.303D-01 0.148D+00 0.330D+00 Coeff: 0.498D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.42D-06 DE=-2.72D-10 OVMax= 1.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.10D+00 7.01D-01 8.28D-01 7.73D-01 CP: 7.79D-01 8.33D-01 E= -2465.52034033342 Delta-E= 0.000000000130 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2465.52034033355 IErMin= 8 ErrMin= 6.22D-08 ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.278D-02-0.289D-02-0.225D-02 0.219D-01 0.835D-01 Coeff-Com: 0.287D+00 0.616D+00 Coeff: 0.161D-03-0.278D-02-0.289D-02-0.225D-02 0.219D-01 0.835D-01 Coeff: 0.287D+00 0.616D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=1.03D-06 DE= 1.30D-10 OVMax= 1.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.46D-09 CP: 1.00D+00 1.10D+00 7.02D-01 8.30D-01 7.86D-01 CP: 8.01D-01 9.65D-01 8.28D-01 E= -2465.52034033344 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -2465.52034033355 IErMin= 9 ErrMin= 2.74D-08 ErrMax= 2.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 4.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04 0.745D-04-0.232D-02-0.800D-02-0.192D-01-0.209D-01 Coeff-Com: 0.651D-01 0.379D+00 0.606D+00 Coeff: 0.207D-04 0.745D-04-0.232D-02-0.800D-02-0.192D-01-0.209D-01 Coeff: 0.651D-01 0.379D+00 0.606D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=5.89D-07 DE=-2.09D-11 OVMax= 6.07D-07 SCF Done: E(RB3LYP) = -2465.52034033 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0386 KE= 2.373857560130D+03 PE=-1.563397156131D+04 EE= 5.862409721428D+03 Leave Link 502 at Mon Dec 8 20:45:16 2025, MaxMem= 4026531840 cpu: 671.8 elap: 28.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:45:17 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54267. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:45:17 2025, MaxMem= 4026531840 cpu: 9.4 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:45:17 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:45:28 2025, MaxMem= 4026531840 cpu: 251.7 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.33875869D+00 8.80423462D-03 4.93699895D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000055246 0.000153112 0.000037583 2 8 0.000018927 -0.000021462 -0.000024017 3 8 -0.000162839 -0.000036276 0.000073340 4 8 0.000065031 -0.000136754 0.000178714 5 6 0.000001574 0.000033041 -0.000221295 6 1 -0.000008384 -0.000002154 0.000012876 7 1 -0.000021754 -0.000006588 0.000012902 8 6 0.000005828 0.000042438 0.000059929 9 1 -0.000023487 -0.000012334 -0.000009518 10 8 0.000021657 -0.000083871 -0.000014894 11 6 -0.000154910 -0.000004130 0.000021756 12 1 0.000002186 0.000005185 -0.000007853 13 7 0.000185713 0.000004837 0.000048254 14 6 0.000039190 0.000053605 0.000067782 15 1 0.000040387 0.000002774 -0.000008433 16 7 0.000073228 0.000016322 0.000174742 17 6 -0.000065279 0.000004170 -0.000100644 18 6 0.000003959 -0.000037481 0.000022170 19 8 0.000003052 0.000031272 -0.000009125 20 7 0.000001816 0.000020475 0.000008387 21 1 0.000004743 0.000013126 0.000007395 22 6 -0.000048557 0.000039790 0.000034350 23 7 -0.000018262 -0.000064342 -0.000015668 24 1 0.000033391 0.000004710 0.000021175 25 1 0.000000091 0.000003503 -0.000017593 26 7 0.000030696 -0.000034263 -0.000041216 27 6 -0.000073827 0.000056534 -0.000040907 28 6 -0.000035658 -0.000003711 -0.000054205 29 1 0.000008801 -0.000015474 0.000004448 30 6 0.000034376 0.000003556 -0.000006350 31 1 0.000016083 0.000010455 -0.000005212 32 1 0.000000148 0.000002672 -0.000016238 33 8 -0.000010938 -0.000047141 0.000146119 34 78 -0.000084168 -0.000034266 -0.000130616 35 7 -0.000077343 0.000059722 0.000129963 36 7 0.000064655 0.000005098 -0.000013537 37 7 0.000139555 0.000021783 -0.000114809 38 1 0.000013366 -0.000009376 -0.000009540 39 1 -0.000034384 -0.000009108 0.000054972 40 1 0.000002678 0.000001505 -0.000020689 41 1 0.000003910 -0.000011975 0.000005371 42 1 -0.000029480 0.000018167 0.000012051 43 1 -0.000005737 -0.000004342 -0.000001747 44 1 -0.000007422 0.000009477 -0.000051859 45 1 0.000004115 0.000005251 0.000000215 46 1 0.000057776 -0.000065831 -0.000102721 47 15 0.000070711 -0.000044893 -0.000119680 48 8 -0.000006312 0.000004395 -0.000038827 49 8 -0.000052855 -0.000012887 0.000020147 50 8 0.000000756 0.000103085 0.000075633 51 6 -0.000070162 -0.000022449 0.000022079 52 1 0.000044599 0.000017479 -0.000015044 53 1 -0.000023074 -0.000008103 -0.000019319 54 1 0.000014908 0.000000185 -0.000006454 55 8 -0.000045069 -0.000028174 -0.000036240 56 6 -0.000018781 -0.000033843 0.000011447 57 1 0.000009484 0.000010991 0.000012477 58 1 -0.000002625 0.000007361 0.000014990 59 1 0.000008670 0.000025156 -0.000017012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221295 RMS 0.000055313 Leave Link 716 at Mon Dec 8 20:45:28 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000778351 RMS 0.000128551 Search for a local minimum. Step number 132 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12855D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -2.57D-06 DEPred=-1.42D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 2.8177D+00 4.4062D-02 Trust test= 1.82D+00 RLast= 1.47D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 1 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 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 Eigenvalues --- 0.00114 0.00179 0.00210 0.00252 0.00341 Eigenvalues --- 0.00417 0.00515 0.00656 0.00765 0.00830 Eigenvalues --- 0.01015 0.01234 0.01381 0.01458 0.01581 Eigenvalues --- 0.01678 0.01758 0.01846 0.01920 0.02068 Eigenvalues --- 0.02214 0.02378 0.02527 0.02647 0.02781 Eigenvalues --- 0.03026 0.03249 0.03377 0.03469 0.03642 Eigenvalues --- 0.03807 0.03863 0.04038 0.04125 0.04454 Eigenvalues --- 0.04807 0.05065 0.05268 0.05557 0.05758 Eigenvalues --- 0.06014 0.06083 0.06312 0.06487 0.06725 Eigenvalues --- 0.07066 0.07581 0.07857 0.08742 0.09475 Eigenvalues --- 0.09896 0.09941 0.10252 0.10426 0.10474 Eigenvalues --- 0.11126 0.11654 0.11861 0.12059 0.12343 Eigenvalues --- 0.12587 0.13022 0.14352 0.14720 0.14783 Eigenvalues --- 0.15081 0.15330 0.15556 0.15718 0.15750 Eigenvalues --- 0.15793 0.15911 0.15962 0.15979 0.16029 Eigenvalues --- 0.16085 0.16104 0.16215 0.16421 0.16493 Eigenvalues --- 0.16634 0.16844 0.16936 0.17150 0.17843 Eigenvalues --- 0.18452 0.19110 0.19718 0.19914 0.20900 Eigenvalues --- 0.21378 0.21891 0.22502 0.22747 0.23512 Eigenvalues --- 0.24207 0.24388 0.24481 0.24811 0.24974 Eigenvalues --- 0.25123 0.25270 0.25915 0.26587 0.27372 Eigenvalues --- 0.27796 0.28777 0.28904 0.30469 0.31069 Eigenvalues --- 0.31442 0.32693 0.33319 0.33611 0.33788 Eigenvalues --- 0.34178 0.34221 0.34319 0.34352 0.34379 Eigenvalues --- 0.34458 0.34481 0.34539 0.34630 0.34671 Eigenvalues --- 0.34760 0.35248 0.35603 0.35861 0.36258 Eigenvalues --- 0.36597 0.36801 0.37103 0.39563 0.40340 Eigenvalues --- 0.40925 0.42111 0.42819 0.42949 0.43275 Eigenvalues --- 0.43408 0.43488 0.43537 0.43724 0.43952 Eigenvalues --- 0.44204 0.44304 0.44532 0.45721 0.47117 Eigenvalues --- 0.47676 0.48522 0.49924 0.50118 0.52253 Eigenvalues --- 0.54882 0.55795 0.59240 0.61780 0.63021 Eigenvalues --- 0.65691 0.66930 0.67262 0.72863 0.76141 Eigenvalues --- 0.80785 0.92885 1.22526 1.35082 5.59220 Eigenvalues --- 14.83384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.79795982D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.57D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2152207091D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.39D-08 Info= 0 Equed=N FErr= 7.01D-11 BErr= 5.72D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.89D-08 Info= 0 Equed=N FErr= 5.60D-11 BErr= 9.62D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.95D-07 Info= 0 Equed=N FErr= 5.83D-12 BErr= 7.19D-17 Old DIIS coefficients: 3.23906 -0.28971 -2.83315 0.04451 0.79565 Old DIIS coefficients: 0.41005 -0.25811 -0.10831 0.00000 0.00000 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.53504 -0.22674 -2.00000 0.03484 0.62271 RFO-DIIS coefs: 0.32092 -0.20201 -0.08477 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00589870 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ITry= 1 IFail=0 DXMaxC= 3.30D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81011 0.00003 -0.00005 0.00001 -0.00004 2.81007 R2 2.87793 0.00007 -0.00001 0.00003 0.00002 2.87795 R3 3.17837 -0.00010 0.00020 -0.00022 -0.00002 3.17835 R4 3.13403 0.00005 -0.00037 0.00001 -0.00036 3.13367 R5 2.70335 0.00021 -0.00003 0.00008 0.00005 2.70340 R6 2.06830 -0.00001 0.00006 -0.00002 0.00004 2.06834 R7 2.07225 -0.00002 -0.00010 -0.00000 -0.00010 2.07214 R8 2.87983 -0.00002 -0.00006 -0.00006 -0.00012 2.87971 R9 2.07644 -0.00002 -0.00000 0.00002 0.00002 2.07646 R10 2.78439 -0.00009 0.00042 -0.00003 0.00039 2.78478 R11 2.89261 -0.00007 0.00011 0.00006 0.00017 2.89277 R12 2.66005 -0.00001 -0.00005 0.00018 0.00013 2.66018 R13 2.06280 0.00001 0.00005 -0.00001 0.00004 2.06284 R14 2.86534 -0.00026 -0.00014 -0.00033 -0.00048 2.86486 R15 2.88438 0.00002 0.00023 0.00004 0.00027 2.88465 R16 2.56546 -0.00027 -0.00013 -0.00002 -0.00015 2.56531 R17 2.60953 0.00003 -0.00013 -0.00007 -0.00021 2.60932 R18 2.04517 0.00003 0.00010 -0.00000 0.00010 2.04526 R19 2.50196 -0.00031 -0.00017 -0.00009 -0.00026 2.50169 R20 2.61408 0.00016 0.00007 0.00003 0.00011 2.61418 R21 3.89071 -0.00006 -0.00047 -0.00013 -0.00060 3.89011 R22 2.68882 0.00000 0.00004 0.00002 0.00005 2.68888 R23 2.63627 0.00020 0.00012 0.00009 0.00021 2.63649 R24 2.33534 -0.00003 0.00006 -0.00000 0.00006 2.33540 R25 2.67505 0.00004 -0.00015 0.00002 -0.00013 2.67492 R26 1.91690 0.00000 0.00001 -0.00000 0.00001 1.91691 R27 2.60963 0.00001 0.00007 -0.00003 0.00004 2.60967 R28 2.57970 -0.00006 0.00055 0.00008 0.00063 2.58032 R29 2.48577 0.00005 -0.00015 -0.00002 -0.00017 2.48560 R30 1.91096 -0.00000 0.00013 0.00002 0.00015 1.91112 R31 1.90890 -0.00001 0.00017 0.00003 0.00020 1.90910 R32 2.55317 -0.00006 0.00018 0.00000 0.00019 2.55335 R33 2.05529 0.00001 -0.00009 0.00000 -0.00008 2.05521 R34 2.90606 -0.00002 -0.00034 -0.00007 -0.00042 2.90565 R35 2.63883 0.00000 -0.00012 -0.00003 -0.00015 2.63868 R36 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R37 2.07156 0.00001 0.00001 0.00001 0.00002 2.07159 R38 3.21600 -0.00008 0.00074 -0.00001 0.00072 3.21672 R39 3.91800 -0.00002 -0.00000 0.00010 0.00009 3.91809 R40 4.00057 -0.00003 -0.00007 -0.00002 -0.00009 4.00047 R41 3.95195 0.00004 -0.00013 -0.00002 -0.00015 3.95180 R42 2.00046 0.00000 -0.00004 -0.00004 -0.00008 2.00038 R43 1.93170 -0.00000 0.00005 -0.00001 0.00004 1.93174 R44 1.95636 0.00013 0.00011 0.00003 0.00014 1.95650 R45 1.92688 0.00001 0.00001 0.00000 0.00001 1.92689 R46 1.95522 0.00003 0.00013 0.00003 0.00016 1.95538 R47 1.92938 0.00000 0.00001 0.00000 0.00001 1.92940 R48 1.92686 0.00000 0.00001 0.00000 0.00001 1.92687 R49 2.00119 -0.00006 -0.00015 -0.00005 -0.00020 2.00099 R50 1.92954 -0.00002 -0.00002 0.00001 -0.00000 1.92954 R51 2.80907 -0.00002 0.00005 -0.00006 -0.00001 2.80906 R52 2.87865 0.00005 -0.00007 -0.00000 -0.00008 2.87858 R53 3.11440 0.00011 -0.00022 0.00008 -0.00014 3.11425 R54 2.69498 -0.00003 0.00006 -0.00002 0.00004 2.69502 R55 2.07560 0.00003 0.00003 -0.00001 0.00001 2.07562 R56 2.06863 -0.00001 -0.00004 0.00000 -0.00003 2.06860 R57 2.06787 0.00001 -0.00003 0.00002 -0.00001 2.06786 R58 2.70196 -0.00002 -0.00006 -0.00000 -0.00006 2.70190 R59 2.06717 -0.00001 0.00005 0.00000 0.00005 2.06722 R60 2.06776 -0.00000 0.00000 0.00000 0.00001 2.06777 R61 2.07638 0.00003 -0.00003 0.00001 -0.00002 2.07636 A1 2.17740 0.00009 0.00007 0.00004 0.00012 2.17752 A2 1.91711 0.00007 0.00012 0.00005 0.00017 1.91728 A3 1.95308 -0.00002 0.00007 -0.00010 -0.00003 1.95306 A4 1.81543 0.00002 -0.00050 -0.00014 -0.00064 1.81479 A5 1.81106 -0.00014 -0.00026 -0.00005 -0.00031 1.81075 A6 1.73541 -0.00005 0.00059 0.00025 0.00084 1.73625 A7 2.13444 0.00051 -0.00034 -0.00006 -0.00039 2.13405 A8 1.92889 0.00021 0.00030 -0.00002 0.00028 1.92917 A9 1.91624 0.00018 -0.00009 -0.00013 -0.00022 1.91602 A10 1.93267 -0.00065 0.00011 0.00018 0.00029 1.93296 A11 1.88519 -0.00005 -0.00013 -0.00001 -0.00014 1.88506 A12 1.92834 0.00016 -0.00048 -0.00002 -0.00050 1.92784 A13 1.87100 0.00016 0.00029 -0.00001 0.00027 1.87128 A14 1.87360 0.00020 0.00008 -0.00005 0.00003 1.87363 A15 1.94251 -0.00009 -0.00022 -0.00003 -0.00024 1.94227 A16 2.04444 -0.00022 0.00038 0.00013 0.00051 2.04495 A17 1.88103 -0.00000 0.00001 0.00001 0.00003 1.88106 A18 1.93128 0.00003 -0.00010 -0.00010 -0.00020 1.93107 A19 1.78523 0.00008 -0.00020 0.00004 -0.00016 1.78507 A20 1.92559 -0.00013 -0.00015 -0.00004 -0.00020 1.92539 A21 1.92224 0.00007 0.00044 -0.00000 0.00044 1.92268 A22 1.89199 -0.00051 -0.00044 -0.00009 -0.00053 1.89145 A23 1.85815 0.00015 0.00013 -0.00009 0.00004 1.85819 A24 1.85910 0.00024 -0.00011 0.00010 -0.00001 1.85909 A25 2.03570 -0.00008 -0.00026 0.00001 -0.00025 2.03545 A26 1.89288 0.00007 0.00020 0.00007 0.00027 1.89315 A27 2.11265 -0.00078 -0.00008 -0.00006 -0.00014 2.11252 A28 2.25634 0.00073 0.00062 0.00042 0.00103 2.25738 A29 1.86434 0.00005 0.00005 0.00003 0.00008 1.86442 A30 2.14968 -0.00010 -0.00009 0.00006 -0.00003 2.14965 A31 1.95812 0.00018 0.00009 -0.00000 0.00009 1.95821 A32 2.17408 -0.00008 0.00009 -0.00003 0.00005 2.17413 A33 1.84962 -0.00004 -0.00005 0.00004 -0.00002 1.84960 A34 2.03732 -0.00066 -0.00063 -0.00023 -0.00088 2.03644 A35 2.37790 0.00072 0.00150 0.00064 0.00213 2.38003 A36 2.27959 0.00009 0.00003 0.00016 0.00018 2.27977 A37 1.89916 -0.00006 -0.00004 -0.00007 -0.00010 1.89905 A38 2.09618 -0.00003 0.00011 -0.00006 0.00005 2.09622 A39 2.25433 0.00002 -0.00011 0.00003 -0.00007 2.25425 A40 1.92184 -0.00002 0.00000 0.00001 0.00001 1.92185 A41 2.10640 -0.00001 0.00011 -0.00004 0.00007 2.10647 A42 1.99704 -0.00000 0.00019 0.00006 0.00025 1.99730 A43 2.18715 0.00002 -0.00002 0.00005 0.00003 2.18718 A44 2.09899 -0.00002 -0.00017 -0.00011 -0.00028 2.09871 A45 2.04125 -0.00001 -0.00030 -0.00006 -0.00036 2.04089 A46 2.15613 0.00003 0.00011 -0.00002 0.00009 2.15622 A47 2.08549 -0.00001 0.00018 0.00008 0.00026 2.08575 A48 2.00079 -0.00001 -0.00117 -0.00049 -0.00168 1.99911 A49 2.09562 0.00001 -0.00139 -0.00044 -0.00185 2.09377 A50 2.02154 0.00001 -0.00129 -0.00046 -0.00178 2.01976 A51 1.98051 -0.00003 0.00002 0.00000 0.00002 1.98053 A52 1.85255 -0.00013 -0.00006 -0.00001 -0.00007 1.85248 A53 2.21608 0.00011 0.00022 -0.00004 0.00018 2.21626 A54 2.21406 0.00003 -0.00016 0.00004 -0.00012 2.21394 A55 1.87305 -0.00008 -0.00017 0.00009 -0.00007 1.87298 A56 1.76785 0.00008 0.00001 -0.00008 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0.60545 D143 2.99414 -0.00001 -0.00016 0.00083 0.00067 2.99480 D144 1.22532 -0.00002 -0.00125 -0.00021 -0.00146 1.22387 D145 -2.98187 -0.00002 -0.00135 -0.00014 -0.00149 -2.98336 D146 -0.88917 -0.00002 -0.00113 -0.00019 -0.00133 -0.89050 D147 0.83867 -0.00000 -0.00056 -0.00053 -0.00109 0.83758 D148 2.92928 0.00001 -0.00078 -0.00053 -0.00131 2.92797 D149 -1.28011 0.00001 -0.00075 -0.00054 -0.00129 -1.28140 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.033000 0.001800 NO RMS Displacement 0.005896 0.001200 NO Predicted change in Energy=-3.226607D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:45:28 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.085901 14.150563 -1.568102 2 8 0 21.029549 13.884235 -2.686063 3 8 0 20.159874 13.496380 -0.194807 4 8 0 20.049166 15.798117 -1.231887 5 6 0 20.749639 16.756441 -2.030326 6 1 0 20.679908 16.496573 -3.091259 7 1 0 21.810416 16.766264 -1.752771 8 6 0 20.207260 18.159929 -1.788996 9 1 0 20.835151 18.856792 -2.361297 10 8 0 18.824771 18.291242 -2.282045 11 6 0 18.071075 19.103027 -1.413377 12 1 0 17.421518 19.766552 -1.987328 13 7 0 17.159759 18.209735 -0.594931 14 6 0 17.497439 16.922389 -0.327492 15 1 0 18.281412 16.394185 -0.854536 16 7 0 16.802762 16.422612 0.682557 17 6 0 15.930171 17.421491 1.075658 18 6 0 14.823263 17.385907 1.969030 19 8 0 14.352807 16.427136 2.590905 20 7 0 14.224174 18.665631 2.053007 21 1 0 13.476654 18.735086 2.735186 22 6 0 14.582201 19.765749 1.298914 23 7 0 13.927541 20.934977 1.561165 24 1 0 14.118102 21.679618 0.903927 25 1 0 12.992037 20.915015 1.942010 26 7 0 15.525667 19.743006 0.382713 27 6 0 16.167445 18.556835 0.300293 28 6 0 20.079055 18.619146 -0.334347 29 1 0 19.591380 17.817973 0.216199 30 6 0 19.068702 19.770221 -0.470106 31 1 0 18.643753 20.086889 0.483658 32 1 0 19.529386 20.634497 -0.962581 33 8 0 21.283902 18.905134 0.310859 34 78 0 17.442777 14.619461 1.441957 35 7 0 19.360054 15.328662 1.788263 36 7 0 15.432256 13.980800 1.264660 37 7 0 18.331764 12.744764 1.703363 38 1 0 17.731244 11.942677 1.514344 39 1 0 19.068973 12.799657 0.945249 40 1 0 18.783513 12.582315 2.604535 41 1 0 15.221213 13.082983 1.699520 42 1 0 14.882722 14.710614 1.750540 43 1 0 15.131503 13.935050 0.290042 44 1 0 19.523423 16.370998 1.874233 45 1 0 19.702377 14.965380 2.680338 46 1 0 19.959729 14.932118 1.043239 47 15 0 21.222334 18.757319 2.005526 48 8 0 22.599392 18.443507 2.469092 49 8 0 19.995613 17.911384 2.321637 50 8 0 20.762544 20.288987 2.403603 51 6 0 21.770444 21.297875 2.390518 52 1 0 22.090846 21.521774 1.364056 53 1 0 21.329672 22.197474 2.831783 54 1 0 22.643454 20.987142 2.972508 55 8 0 18.507250 13.929838 -2.025262 56 6 0 18.157833 14.285554 -3.365282 57 1 0 18.874957 13.867321 -4.077663 58 1 0 17.161627 13.876410 -3.558886 59 1 0 18.124541 15.377103 -3.486487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1022142 0.0939588 0.0686587 Leave Link 202 at Mon Dec 8 20:45:28 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.5326518550 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:45:28 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54267. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.69D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:45:28 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:45:28 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001783 0.001877 0.020946 Rot= 1.000000 0.000101 -0.000183 0.000039 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= 1.50D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= -2465.30925693037 Leave Link 401 at Mon Dec 8 20:45:30 2025, MaxMem= 4026531840 cpu: 38.9 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= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52021557849 DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52021557849 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.266 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.53D-03 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 E= -2465.52034337066 Delta-E= -0.000127792174 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034337066 IErMin= 2 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 8.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.105D+01 Coeff: -0.532D-01 0.105D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=2.83D-04 DE=-1.28D-04 OVMax= 3.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 1.08D+00 E= -2465.52034428875 Delta-E= -0.000000918092 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034428875 IErMin= 3 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-07 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.580D+00 0.455D+00 Coeff: -0.350D-01 0.580D+00 0.455D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.21D-04 DE=-9.18D-07 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.09D+00 5.98D-01 E= -2465.52034496716 Delta-E= -0.000000678405 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034496716 IErMin= 4 ErrMin= 9.20D-06 ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-02 0.133D+00 0.281D+00 0.597D+00 Coeff: -0.993D-02 0.133D+00 0.281D+00 0.597D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=4.61D-05 DE=-6.78D-07 OVMax= 7.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.10D+00 6.88D-01 7.57D-01 E= -2465.52034507335 Delta-E= -0.000000106191 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034507335 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.209D-01 0.116D+00 0.337D+00 0.529D+00 Coeff: -0.235D-02 0.209D-01 0.116D+00 0.337D+00 0.529D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.74D-05 DE=-1.06D-07 OVMax= 3.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.10D+00 7.04D-01 8.08D-01 6.80D-01 E= -2465.52034508502 Delta-E= -0.000000011670 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034508502 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.114D-01 0.209D-01 0.101D+00 0.327D+00 0.562D+00 Coeff: 0.315D-03-0.114D-01 0.209D-01 0.101D+00 0.327D+00 0.562D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.06D-05 DE=-1.17D-08 OVMax= 1.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.57D-08 CP: 1.00D+00 1.10D+00 7.11D-01 8.21D-01 7.65D-01 CP: 7.07D-01 E= -2465.52034508744 Delta-E= -0.000000002424 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52034508744 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 2.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.817D-02 0.250D-02 0.301D-01 0.141D+00 0.314D+00 Coeff-Com: 0.520D+00 Coeff: 0.353D-03-0.817D-02 0.250D-02 0.301D-01 0.141D+00 0.314D+00 Coeff: 0.520D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=4.00D-06 DE=-2.42D-09 OVMax= 4.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.10D+00 7.11D-01 8.26D-01 7.81D-01 CP: 7.87D-01 8.51D-01 E= -2465.52034508756 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52034508756 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.262D-02-0.289D-02-0.264D-02 0.190D-01 0.765D-01 Coeff-Com: 0.306D+00 0.607D+00 Coeff: 0.150D-03-0.262D-02-0.289D-02-0.264D-02 0.190D-01 0.765D-01 Coeff: 0.306D+00 0.607D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=2.78D-06 DE=-1.22D-10 OVMax= 3.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.10D+00 7.12D-01 8.29D-01 7.92D-01 CP: 8.10D-01 9.82D-01 8.25D-01 E= -2465.52034508762 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2465.52034508762 IErMin= 9 ErrMin= 7.20D-08 ErrMax= 7.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04 0.151D-03-0.236D-02-0.833D-02-0.197D-01-0.212D-01 Coeff-Com: 0.783D-01 0.389D+00 0.584D+00 Coeff: 0.192D-04 0.151D-03-0.236D-02-0.833D-02-0.197D-01-0.212D-01 Coeff: 0.783D-01 0.389D+00 0.584D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.58D-06 DE=-5.82D-11 OVMax= 1.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.57D-09 CP: 1.00D+00 1.10D+00 7.12D-01 8.30D-01 7.96D-01 CP: 8.27D-01 1.02D+00 9.72D-01 7.03D-01 E= -2465.52034508760 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2465.52034508762 IErMin=10 ErrMin= 3.44D-08 ErrMax= 3.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 9.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.508D-03-0.927D-03-0.440D-02-0.143D-01-0.238D-01 Coeff-Com: -0.105D-02 0.137D+00 0.345D+00 0.563D+00 Coeff: -0.113D-04 0.508D-03-0.927D-03-0.440D-02-0.143D-01-0.238D-01 Coeff: -0.105D-02 0.137D+00 0.345D+00 0.563D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=5.00D-07 DE= 2.18D-11 OVMax= 5.22D-07 SCF Done: E(RB3LYP) = -2465.52034509 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0386 KE= 2.373857713091D+03 PE=-1.563265784962D+04 EE= 5.861747139590D+03 Leave Link 502 at Mon Dec 8 20:46:01 2025, MaxMem= 4026531840 cpu: 751.0 elap: 31.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:46:01 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54267. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:46:02 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:46:02 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:46:13 2025, MaxMem= 4026531840 cpu: 252.4 elap: 10.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35016023D+00 6.43381776D-03 4.91209665D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000054454 0.000143052 0.000087605 2 8 0.000017157 -0.000011086 -0.000038430 3 8 -0.000046298 -0.000018586 0.000066339 4 8 0.000004801 -0.000142008 0.000147908 5 6 -0.000021059 0.000048067 -0.000238941 6 1 0.000001399 -0.000019394 0.000032684 7 1 -0.000003201 -0.000001440 0.000036315 8 6 -0.000057757 0.000094241 0.000062242 9 1 -0.000029525 -0.000022546 -0.000027419 10 8 0.000128031 -0.000003313 -0.000005625 11 6 -0.000113091 -0.000020504 0.000067230 12 1 0.000008005 -0.000015421 -0.000022886 13 7 0.000115888 0.000061454 0.000023976 14 6 0.000086726 0.000019283 -0.000023989 15 1 0.000031642 0.000008021 -0.000001727 16 7 -0.000044305 0.000005008 0.000160389 17 6 0.000004971 0.000004280 -0.000061134 18 6 0.000027833 -0.000024968 -0.000009074 19 8 -0.000021837 0.000069006 0.000023589 20 7 0.000005284 0.000042016 -0.000011913 21 1 -0.000002236 0.000003279 0.000000905 22 6 -0.000065220 0.000033821 0.000075710 23 7 -0.000021896 -0.000089875 -0.000084776 24 1 0.000030018 0.000016127 0.000025752 25 1 0.000010698 0.000014551 0.000022707 26 7 0.000064844 -0.000064707 -0.000039297 27 6 -0.000094310 0.000032602 0.000001072 28 6 0.000049721 -0.000183069 -0.000050484 29 1 -0.000026595 -0.000025137 0.000018857 30 6 -0.000037711 0.000072035 -0.000048519 31 1 0.000024957 -0.000000215 0.000006589 32 1 -0.000001323 0.000011219 -0.000001793 33 8 0.000024119 0.000046211 0.000264592 34 78 -0.000082396 -0.000042466 -0.000119095 35 7 0.000000050 0.000090327 0.000109426 36 7 0.000074367 -0.000020341 -0.000021951 37 7 0.000060026 -0.000019835 -0.000027417 38 1 0.000001713 -0.000007006 0.000016909 39 1 0.000021586 0.000022951 0.000009674 40 1 0.000004105 -0.000016404 -0.000024681 41 1 -0.000006667 -0.000006040 0.000009233 42 1 -0.000025319 0.000011938 0.000007496 43 1 0.000011398 -0.000011785 -0.000008090 44 1 -0.000038042 -0.000000323 -0.000028673 45 1 -0.000007705 -0.000006246 -0.000021101 46 1 0.000033934 -0.000059745 -0.000100851 47 15 0.000092221 -0.000091234 -0.000208771 48 8 -0.000017212 -0.000003604 -0.000056372 49 8 -0.000051529 -0.000046098 -0.000006539 50 8 -0.000031971 0.000167630 0.000035196 51 6 -0.000074146 -0.000066473 0.000001693 52 1 0.000038200 0.000015449 -0.000011772 53 1 -0.000011503 -0.000001773 -0.000004014 54 1 0.000019378 0.000015842 0.000004764 55 8 -0.000129259 -0.000004957 -0.000022586 56 6 0.000003486 -0.000054473 -0.000009909 57 1 0.000008776 0.000016303 0.000015438 58 1 -0.000002860 0.000012584 0.000011659 59 1 0.000005184 0.000023775 -0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264592 RMS 0.000060457 Leave Link 716 at Mon Dec 8 20:46:13 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000599085 RMS 0.000105769 Search for a local minimum. Step number 133 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10577D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= -4.75D-06 DEPred=-3.23D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 2.8177D+00 1.2497D-01 Trust test= 1.47D+00 RLast= 4.17D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 1 ITU= 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 1 Eigenvalues --- 0.00113 0.00180 0.00192 0.00250 0.00326 Eigenvalues --- 0.00405 0.00462 0.00627 0.00765 0.00820 Eigenvalues --- 0.01013 0.01212 0.01380 0.01448 0.01568 Eigenvalues --- 0.01677 0.01750 0.01848 0.01920 0.02068 Eigenvalues --- 0.02201 0.02377 0.02528 0.02615 0.02777 Eigenvalues --- 0.03035 0.03254 0.03376 0.03460 0.03645 Eigenvalues --- 0.03793 0.03857 0.04040 0.04157 0.04459 Eigenvalues --- 0.04784 0.05073 0.05271 0.05580 0.05758 Eigenvalues --- 0.05998 0.06104 0.06306 0.06486 0.06752 Eigenvalues --- 0.07088 0.07636 0.07860 0.08723 0.09475 Eigenvalues --- 0.09901 0.09937 0.10255 0.10393 0.10465 Eigenvalues --- 0.11132 0.11640 0.11872 0.12054 0.12363 Eigenvalues --- 0.12586 0.13005 0.14357 0.14647 0.14800 Eigenvalues --- 0.15074 0.15351 0.15546 0.15720 0.15759 Eigenvalues --- 0.15807 0.15914 0.15966 0.15981 0.16031 Eigenvalues --- 0.16083 0.16104 0.16204 0.16480 0.16500 Eigenvalues --- 0.16658 0.16828 0.16912 0.17251 0.17833 Eigenvalues --- 0.18431 0.19136 0.19735 0.19931 0.20966 Eigenvalues --- 0.21266 0.21817 0.22485 0.22735 0.23516 Eigenvalues --- 0.24183 0.24388 0.24460 0.24824 0.24862 Eigenvalues --- 0.25019 0.25290 0.25949 0.26423 0.27407 Eigenvalues --- 0.27727 0.28821 0.28968 0.30050 0.31064 Eigenvalues --- 0.31436 0.32831 0.33349 0.33628 0.33712 Eigenvalues --- 0.34182 0.34220 0.34318 0.34351 0.34375 Eigenvalues --- 0.34451 0.34475 0.34548 0.34634 0.34661 Eigenvalues --- 0.34765 0.35205 0.35608 0.35880 0.36361 Eigenvalues --- 0.36597 0.37044 0.37153 0.39595 0.40355 Eigenvalues --- 0.40988 0.42096 0.42435 0.42959 0.43281 Eigenvalues --- 0.43407 0.43460 0.43533 0.43723 0.43953 Eigenvalues --- 0.44252 0.44307 0.44535 0.45706 0.47126 Eigenvalues --- 0.47708 0.48618 0.49945 0.50201 0.52386 Eigenvalues --- 0.54865 0.56030 0.59318 0.61565 0.62974 Eigenvalues --- 0.65597 0.66934 0.67218 0.73068 0.78665 Eigenvalues --- 0.83503 0.93408 1.20257 1.35797 5.61054 Eigenvalues --- 14.07604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.90218288D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.75D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1006578382D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.76D-08 Info= 0 Equed=N FErr= 6.26D-11 BErr= 9.87D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.96D-08 Info= 0 Equed=N FErr= 6.38D-11 BErr= 7.47D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.83D-07 Info= 0 Equed=N FErr= 1.29D-11 BErr= 6.35D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34899 -0.21069 0.06676 -0.43983 0.11560 RFO-DIIS coefs: 0.12004 0.10719 -0.10807 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00270570 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ITry= 1 IFail=0 DXMaxC= 1.45D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 0.00004 -0.00002 0.00003 0.00001 2.81007 R2 2.87795 0.00007 0.00001 -0.00000 0.00001 2.87796 R3 3.17835 -0.00013 0.00004 -0.00025 -0.00021 3.17814 R4 3.13367 0.00012 -0.00016 0.00023 0.00008 3.13375 R5 2.70340 0.00020 0.00007 0.00014 0.00022 2.70362 R6 2.06834 -0.00003 0.00001 -0.00005 -0.00004 2.06830 R7 2.07214 0.00001 -0.00004 0.00001 -0.00003 2.07211 R8 2.87971 -0.00005 -0.00006 0.00004 -0.00002 2.87968 R9 2.07646 -0.00002 -0.00001 -0.00000 -0.00001 2.07645 R10 2.78478 -0.00016 0.00021 -0.00018 0.00003 2.78481 R11 2.89277 -0.00011 -0.00001 -0.00004 -0.00005 2.89272 R12 2.66018 -0.00002 0.00003 0.00019 0.00022 2.66040 R13 2.06284 -0.00000 0.00002 -0.00001 0.00001 2.06285 R14 2.86486 -0.00019 -0.00015 -0.00026 -0.00042 2.86445 R15 2.88465 0.00001 0.00011 -0.00003 0.00008 2.88472 R16 2.56531 -0.00018 -0.00007 0.00002 -0.00004 2.56526 R17 2.60932 -0.00000 -0.00008 0.00001 -0.00007 2.60925 R18 2.04526 0.00002 0.00005 -0.00004 0.00001 2.04528 R19 2.50169 -0.00014 -0.00006 0.00002 -0.00004 2.50165 R20 2.61418 0.00015 0.00004 0.00001 0.00005 2.61423 R21 3.89011 -0.00000 -0.00027 0.00005 -0.00022 3.88989 R22 2.68888 0.00003 0.00002 -0.00001 0.00001 2.68889 R23 2.63649 0.00015 0.00006 0.00001 0.00006 2.63655 R24 2.33540 -0.00003 0.00003 -0.00002 0.00001 2.33541 R25 2.67492 0.00003 -0.00006 0.00007 0.00001 2.67493 R26 1.91691 0.00000 0.00001 -0.00000 0.00000 1.91691 R27 2.60967 -0.00004 0.00002 -0.00005 -0.00003 2.60964 R28 2.58032 -0.00007 0.00029 -0.00017 0.00013 2.58045 R29 2.48560 0.00002 -0.00008 0.00006 -0.00002 2.48558 R30 1.91112 0.00000 0.00007 -0.00003 0.00004 1.91116 R31 1.90910 -0.00000 0.00009 -0.00004 0.00006 1.90916 R32 2.55335 -0.00009 0.00007 -0.00007 -0.00000 2.55335 R33 2.05521 0.00004 -0.00003 -0.00000 -0.00003 2.05517 R34 2.90565 0.00006 -0.00019 0.00010 -0.00008 2.90556 R35 2.63868 0.00001 -0.00005 0.00007 0.00002 2.63870 R36 2.06190 -0.00000 0.00001 0.00000 0.00001 2.06191 R37 2.07159 0.00001 0.00002 -0.00000 0.00001 2.07160 R38 3.21672 -0.00024 0.00026 -0.00038 -0.00012 3.21660 R39 3.91809 -0.00001 0.00001 0.00005 0.00005 3.91815 R40 4.00047 -0.00004 -0.00002 -0.00004 -0.00006 4.00041 R41 3.95180 0.00005 0.00002 0.00008 0.00010 3.95189 R42 2.00038 -0.00001 0.00001 -0.00001 -0.00001 2.00038 R43 1.93174 -0.00002 0.00002 -0.00003 -0.00001 1.93173 R44 1.95650 0.00012 0.00012 -0.00001 0.00012 1.95662 R45 1.92689 0.00001 0.00001 0.00001 0.00002 1.92690 R46 1.95538 0.00003 0.00008 -0.00002 0.00007 1.95545 R47 1.92940 0.00001 0.00001 -0.00000 0.00001 1.92940 R48 1.92687 0.00000 0.00000 0.00000 0.00001 1.92687 R49 2.00099 0.00001 -0.00007 0.00005 -0.00003 2.00097 R50 1.92954 -0.00002 -0.00002 0.00000 -0.00001 1.92952 R51 2.80906 -0.00003 0.00000 -0.00003 -0.00003 2.80904 R52 2.87858 0.00007 0.00001 0.00005 0.00006 2.87864 R53 3.11425 0.00014 -0.00011 0.00019 0.00009 3.11434 R54 2.69502 -0.00005 -0.00002 -0.00008 -0.00010 2.69493 R55 2.07562 0.00003 0.00003 0.00001 0.00003 2.07565 R56 2.06860 0.00000 -0.00002 0.00002 -0.00000 2.06860 R57 2.06786 0.00001 -0.00000 0.00003 0.00003 2.06788 R58 2.70190 -0.00001 -0.00003 0.00001 -0.00002 2.70188 R59 2.06722 -0.00001 0.00002 -0.00002 0.00000 2.06722 R60 2.06777 -0.00000 0.00000 0.00000 0.00000 2.06777 R61 2.07636 0.00002 0.00000 0.00001 0.00002 2.07638 A1 2.17752 0.00004 0.00007 -0.00000 0.00007 2.17759 A2 1.91728 0.00004 0.00009 0.00005 0.00015 1.91743 A3 1.95306 -0.00000 -0.00000 -0.00011 -0.00012 1.95294 A4 1.81479 -0.00001 -0.00029 0.00006 -0.00023 1.81456 A5 1.81075 -0.00003 -0.00015 0.00000 -0.00014 1.81061 A6 1.73625 -0.00006 0.00032 0.00001 0.00033 1.73659 A7 2.13405 0.00045 -0.00025 0.00007 -0.00018 2.13387 A8 1.92917 0.00021 0.00015 -0.00010 0.00005 1.92923 A9 1.91602 0.00012 -0.00015 -0.00012 -0.00027 1.91575 A10 1.93296 -0.00058 0.00003 0.00003 0.00006 1.93303 A11 1.88506 -0.00004 -0.00000 0.00007 0.00006 1.88512 A12 1.92784 0.00018 -0.00012 0.00018 0.00006 1.92790 A13 1.87128 0.00013 0.00009 -0.00007 0.00002 1.87130 A14 1.87363 0.00020 0.00006 -0.00003 0.00003 1.87367 A15 1.94227 -0.00002 -0.00008 0.00005 -0.00004 1.94223 A16 2.04495 -0.00031 0.00012 -0.00012 -0.00000 2.04495 A17 1.88106 -0.00005 -0.00004 -0.00000 -0.00005 1.88101 A18 1.93107 0.00009 0.00005 0.00008 0.00013 1.93121 A19 1.78507 0.00009 -0.00013 0.00004 -0.00009 1.78498 A20 1.92539 -0.00008 -0.00008 0.00006 -0.00003 1.92537 A21 1.92268 0.00006 0.00018 -0.00017 0.00001 1.92269 A22 1.89145 -0.00039 -0.00023 0.00004 -0.00019 1.89127 A23 1.85819 0.00011 0.00006 -0.00011 -0.00005 1.85814 A24 1.85909 0.00016 -0.00005 0.00010 0.00005 1.85914 A25 2.03545 -0.00006 -0.00010 0.00008 -0.00003 2.03542 A26 1.89315 0.00008 0.00013 0.00006 0.00019 1.89334 A27 2.11252 -0.00055 -0.00000 0.00006 0.00005 2.11257 A28 2.25738 0.00051 0.00036 -0.00003 0.00033 2.25770 A29 1.86442 0.00004 0.00004 -0.00001 0.00004 1.86446 A30 2.14965 -0.00007 -0.00007 0.00000 -0.00007 2.14957 A31 1.95821 0.00012 0.00004 -0.00001 0.00003 1.95824 A32 2.17413 -0.00005 0.00008 0.00000 0.00008 2.17421 A33 1.84960 -0.00004 -0.00004 0.00001 -0.00004 1.84956 A34 2.03644 -0.00055 -0.00045 -0.00006 -0.00052 2.03591 A35 2.38003 0.00060 0.00101 0.00011 0.00111 2.38114 A36 2.27977 0.00014 0.00001 0.00007 0.00008 2.27985 A37 1.89905 -0.00006 0.00000 -0.00001 -0.00000 1.89905 A38 2.09622 -0.00008 0.00004 -0.00006 -0.00002 2.09620 A39 2.25425 0.00007 -0.00005 0.00007 0.00002 2.25427 A40 1.92185 0.00001 0.00001 -0.00000 0.00001 1.92185 A41 2.10647 -0.00008 0.00005 -0.00007 -0.00003 2.10644 A42 1.99730 -0.00001 0.00012 -0.00005 0.00007 1.99737 A43 2.18718 0.00003 -0.00001 0.00004 0.00002 2.18720 A44 2.09871 -0.00002 -0.00011 0.00001 -0.00009 2.09862 A45 2.04089 0.00001 -0.00015 0.00008 -0.00007 2.04082 A46 2.15622 -0.00000 0.00005 -0.00005 -0.00000 2.15621 A47 2.08575 -0.00001 0.00009 -0.00002 0.00007 2.08582 A48 1.99911 0.00001 -0.00070 0.00030 -0.00040 1.99871 A49 2.09377 0.00003 -0.00080 0.00044 -0.00037 2.09340 A50 2.01976 0.00000 -0.00078 0.00037 -0.00041 2.01934 A51 1.98053 -0.00000 0.00002 -0.00000 0.00001 1.98054 A52 1.85248 -0.00006 -0.00004 0.00001 -0.00003 1.85245 A53 2.21626 0.00001 0.00011 -0.00009 0.00002 2.21628 A54 2.21394 0.00005 -0.00007 0.00008 0.00001 2.21395 A55 1.87298 -0.00007 -0.00008 0.00003 -0.00005 1.87293 A56 1.76777 0.00003 0.00004 -0.00001 0.00003 1.76781 A57 2.01337 0.00009 0.00006 0.00022 0.00028 2.01365 A58 1.87709 -0.00004 0.00004 -0.00002 0.00002 1.87711 A59 1.87957 0.00001 -0.00026 -0.00004 -0.00029 1.87927 A60 2.04256 -0.00003 0.00019 -0.00017 0.00001 2.04257 A61 1.72824 -0.00011 -0.00003 -0.00000 -0.00003 1.72821 A62 1.99596 0.00008 -0.00005 0.00007 0.00002 1.99598 A63 1.91945 -0.00000 -0.00011 0.00006 -0.00005 1.91941 A64 1.97796 -0.00007 0.00006 -0.00007 -0.00001 1.97795 A65 1.93236 0.00012 0.00006 -0.00001 0.00006 1.93242 A66 1.90450 -0.00002 0.00005 -0.00005 0.00001 1.90451 A67 1.99438 -0.00015 0.00007 -0.00001 0.00006 1.99444 A68 1.62032 -0.00017 -0.00017 -0.00010 -0.00028 1.62004 A69 1.50885 0.00017 0.00024 0.00008 0.00032 1.50916 A70 1.46325 -0.00001 0.00007 0.00003 0.00010 1.46334 A71 1.71505 0.00000 -0.00012 -0.00003 -0.00015 1.71489 A72 2.08643 -0.00004 0.00012 -0.00004 0.00008 2.08651 A73 1.91120 0.00001 0.00006 0.00004 0.00010 1.91130 A74 1.85918 -0.00004 -0.00013 -0.00011 -0.00024 1.85894 A75 1.80018 0.00002 0.00001 0.00010 0.00010 1.80028 A76 1.92430 0.00005 -0.00024 0.00000 -0.00024 1.92407 A77 1.87328 0.00002 0.00022 0.00003 0.00024 1.87353 A78 2.01140 0.00000 -0.00030 0.00003 -0.00027 2.01113 A79 1.82582 0.00002 0.00025 0.00006 0.00032 1.82614 A80 1.95328 -0.00001 0.00016 -0.00008 0.00008 1.95336 A81 1.88688 -0.00002 0.00001 -0.00007 -0.00006 1.88682 A82 1.88250 0.00001 -0.00006 0.00001 -0.00005 1.88245 A83 1.90012 -0.00000 -0.00005 0.00005 -0.00001 1.90011 A84 2.01712 0.00000 -0.00005 0.00008 0.00004 2.01715 A85 1.73148 -0.00001 -0.00002 0.00001 -0.00001 1.73147 A86 2.02754 0.00002 0.00005 -0.00005 -0.00000 2.02754 A87 1.89451 0.00002 -0.00010 0.00008 -0.00002 1.89449 A88 1.87447 -0.00003 0.00003 -0.00004 -0.00000 1.87446 A89 1.90934 0.00001 0.00008 -0.00008 0.00000 1.90934 A90 1.87056 -0.00006 -0.00010 0.00002 -0.00008 1.87048 A91 1.85871 -0.00003 -0.00004 0.00009 0.00005 1.85876 A92 1.74149 0.00000 0.00016 -0.00010 0.00006 1.74154 A93 2.17011 0.00001 0.00011 0.00002 0.00012 2.17024 A94 1.95988 0.00006 -0.00002 0.00003 0.00001 1.95988 A95 1.81453 0.00000 -0.00008 -0.00008 -0.00016 1.81437 A96 2.04665 0.00004 0.00016 -0.00003 0.00012 2.04677 A97 1.93793 0.00005 0.00010 0.00004 0.00014 1.93807 A98 1.86826 -0.00003 -0.00010 0.00004 -0.00005 1.86821 A99 1.93700 0.00002 -0.00002 0.00006 0.00005 1.93704 A100 1.90356 -0.00001 -0.00003 -0.00001 -0.00004 1.90352 A101 1.89884 -0.00003 -0.00008 -0.00003 -0.00011 1.89873 A102 1.91794 -0.00001 0.00012 -0.00011 0.00002 1.91796 A103 2.04644 -0.00004 0.00028 -0.00012 0.00016 2.04660 A104 1.93372 -0.00001 -0.00003 -0.00000 -0.00003 1.93368 A105 1.87056 -0.00000 -0.00000 0.00001 0.00001 1.87057 A106 1.93686 0.00000 0.00001 0.00001 0.00002 1.93688 A107 1.91628 0.00002 -0.00005 0.00006 0.00000 1.91629 A108 1.90481 -0.00001 0.00006 -0.00004 0.00002 1.90484 A109 1.90113 -0.00000 0.00002 -0.00004 -0.00002 1.90111 A110 3.22389 0.00017 0.00011 0.00004 0.00016 3.22405 A111 3.17829 -0.00000 -0.00005 -0.00000 -0.00006 3.17823 A112 2.88201 -0.00005 -0.00030 0.00004 -0.00025 2.88176 A113 3.05228 0.00005 0.00006 0.00011 0.00016 3.05245 D1 0.09529 0.00000 0.00398 -0.00028 0.00370 0.09900 D2 2.46213 0.00008 0.00392 -0.00020 0.00372 2.46584 D3 -1.95616 0.00002 0.00379 -0.00018 0.00361 -1.95255 D4 -0.61062 0.00001 -0.00101 0.00049 -0.00053 -0.61115 D5 -3.00124 -0.00001 -0.00098 0.00058 -0.00041 -3.00165 D6 1.41378 0.00002 -0.00074 0.00051 -0.00022 1.41356 D7 0.68691 0.00004 -0.00268 -0.00093 -0.00361 0.68330 D8 -1.39080 -0.00012 -0.00267 -0.00088 -0.00355 -1.39435 D9 2.82934 0.00001 -0.00270 -0.00074 -0.00345 2.82590 D10 3.06073 -0.00006 -0.00074 -0.00017 -0.00091 3.05982 D11 -1.16803 -0.00001 -0.00080 -0.00016 -0.00097 -1.16900 D12 0.87673 -0.00012 -0.00095 -0.00016 -0.00111 0.87562 D13 -1.07925 -0.00007 -0.00061 -0.00014 -0.00075 -1.08000 D14 0.97518 -0.00002 -0.00067 -0.00014 -0.00081 0.97437 D15 3.01994 -0.00013 -0.00082 -0.00014 -0.00096 3.01898 D16 0.97065 0.00005 -0.00063 -0.00000 -0.00063 0.97002 D17 3.02507 0.00010 -0.00069 0.00000 -0.00069 3.02439 D18 -1.21335 -0.00001 -0.00084 0.00000 -0.00083 -1.21418 D19 2.48732 -0.00036 0.00049 -0.00022 0.00027 2.48759 D20 -1.74595 -0.00016 0.00049 -0.00022 0.00027 -1.74568 D21 0.29010 -0.00003 0.00047 -0.00012 0.00035 0.29045 D22 -0.82782 0.00010 -0.00022 0.00002 -0.00020 -0.82802 D23 -2.79304 0.00015 -0.00025 0.00004 -0.00022 -2.79326 D24 1.26656 0.00011 -0.00056 0.00013 -0.00043 1.26613 D25 -2.98283 -0.00001 -0.00044 0.00009 -0.00036 -2.98318 D26 1.33514 0.00005 -0.00048 0.00010 -0.00038 1.33476 D27 -0.88845 0.00001 -0.00078 0.00020 -0.00059 -0.88904 D28 1.30066 -0.00004 -0.00035 0.00004 -0.00031 1.30035 D29 -0.66455 0.00002 -0.00038 0.00005 -0.00033 -0.66489 D30 -2.88814 -0.00002 -0.00069 0.00015 -0.00054 -2.88869 D31 2.43341 0.00007 -0.00042 0.00007 -0.00035 2.43306 D32 -1.82217 0.00007 -0.00051 0.00012 -0.00040 -1.82257 D33 0.21121 0.00003 -0.00045 0.00016 -0.00029 0.21092 D34 0.48070 -0.00005 0.00140 -0.00010 0.00130 0.48200 D35 -3.03740 -0.00003 0.00289 -0.00002 0.00286 -3.03453 D36 2.54907 -0.00009 0.00146 -0.00022 0.00124 2.55032 D37 -0.96902 -0.00007 0.00295 -0.00015 0.00280 -0.96621 D38 -1.52998 -0.00001 0.00138 -0.00003 0.00136 -1.52862 D39 1.23512 0.00001 0.00287 0.00005 0.00291 1.23803 D40 -0.61519 0.00003 0.00019 -0.00009 0.00009 -0.61510 D41 -2.72354 0.00015 0.00015 -0.00004 0.00011 -2.72342 D42 1.40988 0.00012 0.00020 -0.00008 0.00012 1.41000 D43 -2.76858 -0.00009 -0.00003 0.00016 0.00013 -2.76845 D44 1.40626 0.00002 -0.00006 0.00021 0.00016 1.40641 D45 -0.74351 -0.00001 -0.00001 0.00017 0.00017 -0.74335 D46 1.41705 -0.00033 0.00001 -0.00007 -0.00005 1.41700 D47 -0.69129 -0.00021 -0.00002 -0.00002 -0.00003 -0.69133 D48 -2.84106 -0.00024 0.00003 -0.00006 -0.00002 -2.84109 D49 -0.26168 0.00008 0.00034 0.00010 0.00044 -0.26123 D50 2.82946 0.00012 0.00121 0.00005 0.00125 2.83071 D51 -3.10164 -0.00006 -0.00092 0.00005 -0.00086 -3.10251 D52 -0.01051 -0.00002 -0.00005 -0.00000 -0.00005 -0.01056 D53 -2.82302 0.00012 -0.00134 -0.00010 -0.00144 -2.82447 D54 0.35096 0.00008 -0.00130 -0.00005 -0.00135 0.34961 D55 -0.01679 0.00001 -0.00003 -0.00003 -0.00006 -0.01685 D56 -3.12599 -0.00002 0.00000 0.00002 0.00003 -3.12597 D57 0.03337 0.00002 0.00011 0.00003 0.00014 0.03351 D58 -2.94296 -0.00011 -0.00240 -0.00022 -0.00262 -2.94558 D59 3.12366 0.00006 0.00099 -0.00002 0.00096 3.12463 D60 0.14733 -0.00007 -0.00153 -0.00028 -0.00180 0.14553 D61 2.95841 0.00001 0.00035 -0.00008 0.00027 2.95868 D62 -0.04322 -0.00001 -0.00013 -0.00005 -0.00018 -0.04339 D63 -0.39784 -0.00001 0.00335 0.00022 0.00357 -0.39427 D64 2.88372 -0.00003 0.00287 0.00025 0.00312 2.88684 D65 0.96365 0.00001 -0.00065 0.00020 -0.00045 0.96320 D66 -2.27318 0.00005 -0.00059 0.00030 -0.00028 -2.27346 D67 -1.94670 -0.00003 -0.00394 -0.00013 -0.00407 -1.95077 D68 1.09966 0.00002 -0.00388 -0.00003 -0.00390 1.09575 D69 -1.95657 -0.00002 -0.00063 0.00015 -0.00048 -1.95705 D70 -0.00553 -0.00003 -0.00085 0.00027 -0.00057 -0.00610 D71 1.99017 -0.00008 -0.00083 0.00016 -0.00067 1.98950 D72 1.36830 0.00005 -0.00471 -0.00013 -0.00484 1.36346 D73 -2.96385 0.00005 -0.00493 -0.00000 -0.00493 -2.96878 D74 -0.96815 0.00000 -0.00491 -0.00012 -0.00503 -0.97318 D75 -0.03474 -0.00000 -0.00030 -0.00001 -0.00031 -0.03505 D76 -3.13818 -0.00001 -0.00032 -0.00001 -0.00033 -3.13851 D77 2.95360 0.00002 0.00022 -0.00004 0.00018 2.95378 D78 -0.14984 0.00002 0.00020 -0.00004 0.00017 -0.14968 D79 0.03720 -0.00001 0.00010 0.00005 0.00015 0.03734 D80 -3.13673 0.00003 0.00007 -0.00001 0.00006 -3.13667 D81 -2.98169 -0.00004 -0.00032 0.00006 -0.00026 -2.98194 D82 0.12757 -0.00001 -0.00035 0.00000 -0.00034 0.12723 D83 -3.05288 0.00000 0.00056 -0.00002 0.00054 -3.05234 D84 0.08802 -0.00000 0.00004 0.00006 0.00010 0.08812 D85 0.12311 -0.00001 0.00055 -0.00002 0.00053 0.12364 D86 -3.01917 -0.00001 0.00003 0.00005 0.00009 -3.01909 D87 -3.09326 0.00000 0.00007 -0.00013 -0.00006 -3.09332 D88 0.02035 -0.00001 -0.00022 -0.00003 -0.00025 0.02010 D89 0.04761 0.00000 -0.00048 -0.00005 -0.00053 0.04708 D90 -3.12197 -0.00001 -0.00076 0.00005 -0.00071 -3.12268 D91 -2.99377 -0.00004 0.00009 -0.00090 -0.00081 -2.99458 D92 -0.47203 0.00002 -0.00391 0.00103 -0.00287 -0.47490 D93 0.17463 -0.00003 0.00036 -0.00100 -0.00063 0.17399 D94 2.69637 0.00003 -0.00363 0.00094 -0.00269 2.69368 D95 -0.06231 0.00001 0.00010 -0.00002 0.00009 -0.06222 D96 3.05061 0.00000 -0.00019 0.00009 -0.00010 3.05051 D97 3.09189 0.00003 0.00013 -0.00004 0.00010 3.09198 D98 -0.01082 -0.00001 0.00017 0.00003 0.00020 -0.01062 D99 0.77156 -0.00009 0.00014 0.00005 0.00019 0.77174 D100 2.89306 -0.00009 0.00009 0.00010 0.00019 2.89324 D101 -1.24358 -0.00008 0.00025 -0.00002 0.00023 -1.24335 D102 -1.19054 -0.00001 0.00019 0.00003 0.00022 -1.19033 D103 0.93095 -0.00001 0.00014 0.00008 0.00022 0.93117 D104 3.07750 0.00000 0.00030 -0.00004 0.00026 3.07776 D105 2.97599 0.00004 0.00037 0.00021 0.00058 2.97657 D106 -1.18570 0.00003 0.00032 0.00026 0.00058 -1.18512 D107 0.96085 0.00005 0.00048 0.00014 0.00062 0.96147 D108 -2.70638 0.00009 0.00110 0.00012 0.00122 -2.70516 D109 -0.61561 0.00006 0.00085 0.00027 0.00112 -0.61450 D110 1.49974 -0.00001 0.00083 0.00009 0.00092 1.50066 D111 2.67746 -0.00000 -0.00009 0.00017 0.00008 2.67754 D112 0.32102 0.00004 -0.00012 0.00007 -0.00005 0.32096 D113 -1.56124 0.00005 -0.00008 0.00017 0.00008 -1.56115 D114 0.37361 0.00003 -0.00155 -0.00029 -0.00184 0.37176 D115 2.44280 0.00003 -0.00141 -0.00016 -0.00157 2.44124 D116 -1.81986 0.00003 -0.00120 -0.00017 -0.00136 -1.82123 D117 -3.03348 -0.00003 -0.00186 -0.00025 -0.00210 -3.03558 D118 -0.96428 -0.00003 -0.00171 -0.00011 -0.00183 -0.96611 D119 1.05624 -0.00002 -0.00150 -0.00012 -0.00162 1.05462 D120 -2.55313 -0.00003 -0.00093 -0.00002 -0.00095 -2.55408 D121 -0.51191 -0.00002 -0.00089 -0.00002 -0.00091 -0.51282 D122 1.53773 -0.00001 -0.00068 0.00004 -0.00064 1.53709 D123 -0.52096 -0.00000 -0.00078 0.00015 -0.00063 -0.52159 D124 1.52027 0.00001 -0.00075 0.00015 -0.00060 1.51967 D125 -2.71328 0.00001 -0.00054 0.00021 -0.00032 -2.71360 D126 1.51155 -0.00000 -0.00062 0.00014 -0.00048 1.51107 D127 -2.73041 0.00001 -0.00059 0.00014 -0.00044 -2.73086 D128 -0.68078 0.00001 -0.00037 0.00020 -0.00017 -0.68095 D129 -2.97754 -0.00001 0.00066 0.00034 0.00100 -2.97654 D130 -0.90827 -0.00001 0.00067 0.00031 0.00098 -0.90728 D131 1.14630 -0.00001 0.00084 0.00036 0.00121 1.14751 D132 0.42363 0.00003 0.00096 0.00029 0.00125 0.42488 D133 2.49290 0.00003 0.00097 0.00027 0.00124 2.49414 D134 -1.73571 0.00003 0.00114 0.00032 0.00146 -1.73425 D135 -3.02724 0.00002 -0.00006 -0.00001 -0.00007 -3.02731 D136 -1.00663 0.00003 -0.00022 0.00013 -0.00009 -1.00672 D137 1.03601 0.00004 -0.00012 0.00002 -0.00010 1.03591 D138 0.20367 -0.00003 -0.00012 -0.00012 -0.00024 0.20343 D139 2.22428 -0.00001 -0.00027 0.00002 -0.00025 2.22402 D140 -2.01628 -0.00000 -0.00017 -0.00009 -0.00026 -2.01654 D141 -1.37090 -0.00001 -0.00017 0.00006 -0.00011 -1.37101 D142 0.60545 -0.00005 -0.00021 0.00004 -0.00017 0.60527 D143 2.99480 0.00002 -0.00015 0.00002 -0.00014 2.99467 D144 1.22387 -0.00001 -0.00132 -0.00018 -0.00150 1.22237 D145 -2.98336 -0.00001 -0.00136 -0.00014 -0.00150 -2.98486 D146 -0.89050 -0.00002 -0.00128 -0.00020 -0.00148 -0.89198 D147 0.83758 -0.00001 -0.00047 -0.00015 -0.00062 0.83696 D148 2.92797 0.00001 -0.00056 -0.00007 -0.00063 2.92734 D149 -1.28140 0.00001 -0.00054 -0.00011 -0.00064 -1.28204 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.014454 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-9.470482D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:46:13 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.084898 14.150946 -1.568079 2 8 0 21.027377 13.883765 -2.686828 3 8 0 20.158257 13.495393 -0.195399 4 8 0 20.051650 15.798083 -1.230019 5 6 0 20.750154 16.756247 -2.030578 6 1 0 20.678763 16.495469 -3.091154 7 1 0 21.811353 16.766740 -1.754735 8 6 0 20.207510 18.159646 -1.789401 9 1 0 20.834539 18.856477 -2.362676 10 8 0 18.824482 18.290176 -2.281201 11 6 0 18.071366 19.102459 -1.412310 12 1 0 17.421295 19.765627 -1.986103 13 7 0 17.160956 18.209470 -0.592935 14 6 0 17.499691 16.922751 -0.323936 15 1 0 18.284402 16.394747 -0.850098 16 7 0 16.804362 16.423102 0.685697 17 6 0 15.930076 17.421351 1.076719 18 6 0 14.822233 17.385508 1.968927 19 8 0 14.352043 16.426869 2.591219 20 7 0 14.221772 18.664715 2.051056 21 1 0 13.473767 18.734264 2.732695 22 6 0 14.579414 19.764457 1.296263 23 7 0 13.923165 20.933264 1.556770 24 1 0 14.114399 21.677498 0.899230 25 1 0 12.986335 20.912238 1.934361 26 7 0 15.523982 19.741860 0.381206 27 6 0 16.167160 18.556317 0.300683 28 6 0 20.080362 18.619437 -0.334870 29 1 0 19.593235 17.818404 0.216331 30 6 0 19.069790 19.770301 -0.470276 31 1 0 18.645691 20.087405 0.483728 32 1 0 19.529860 20.634395 -0.963659 33 8 0 21.285494 18.905685 0.309707 34 78 0 17.443359 14.619082 1.443573 35 7 0 19.361172 15.327187 1.789324 36 7 0 15.432563 13.981292 1.266631 37 7 0 18.331546 12.743654 1.702862 38 1 0 17.730503 11.942016 1.513589 39 1 0 19.068259 12.798782 0.944301 40 1 0 18.783820 12.580240 2.603587 41 1 0 15.221415 13.083665 1.701850 42 1 0 14.883108 14.711349 1.752309 43 1 0 15.131690 13.935184 0.292063 44 1 0 19.525419 16.369473 1.874165 45 1 0 19.703291 14.964471 2.681701 46 1 0 19.960379 14.929590 1.044397 47 15 0 21.225273 18.756727 2.004260 48 8 0 22.602906 18.443530 2.466486 49 8 0 19.999223 17.909928 2.320818 50 8 0 20.764749 20.287849 2.403776 51 6 0 21.771840 21.297475 2.390827 52 1 0 22.092619 21.521422 1.364472 53 1 0 21.330135 22.196836 2.831642 54 1 0 22.644878 20.987623 2.973269 55 8 0 18.505590 13.933328 -2.024610 56 6 0 18.155756 14.291218 -3.363931 57 1 0 18.872084 13.873243 -4.077269 58 1 0 17.159044 13.883310 -3.557536 59 1 0 18.123440 15.382971 -3.483637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021664 0.0939632 0.0686544 Leave Link 202 at Mon Dec 8 20:46:13 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.4671721012 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:46:13 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54271. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.69D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:46:13 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:46:13 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000087 -0.000102 0.008520 Rot= 1.000000 0.000046 -0.000073 0.000005 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:46:14 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52032128607 DIIS: error= 7.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52032128607 IErMin= 1 ErrMin= 7.25D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.266 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.36D-04 OVMax= 6.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -2465.52034626209 Delta-E= -0.000024976017 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034626209 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.106D+01 Coeff: -0.556D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=9.19D-05 DE=-2.50D-05 OVMax= 1.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.08D+00 E= -2465.52034644720 Delta-E= -0.000000185107 Rises=F Damp=F DIIS: error= 8.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034644720 IErMin= 3 ErrMin= 8.69D-06 ErrMax= 8.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.575D+00 0.461D+00 Coeff: -0.357D-01 0.575D+00 0.461D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=4.11D-05 DE=-1.85D-07 OVMax= 9.26D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.97D-07 CP: 1.00D+00 1.09D+00 6.09D-01 E= -2465.52034656500 Delta-E= -0.000000117804 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034656500 IErMin= 4 ErrMin= 3.79D-06 ErrMax= 3.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-02 0.131D+00 0.287D+00 0.592D+00 Coeff: -0.977D-02 0.131D+00 0.287D+00 0.592D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=2.01D-05 DE=-1.18D-07 OVMax= 4.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.09D+00 7.01D-01 7.36D-01 E= -2465.52034658504 Delta-E= -0.000000020042 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034658504 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.191D-01 0.121D+00 0.345D+00 0.517D+00 Coeff: -0.218D-02 0.191D-01 0.121D+00 0.345D+00 0.517D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=7.55D-06 DE=-2.00D-08 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 1.00D+00 1.10D+00 7.13D-01 7.97D-01 6.56D-01 E= -2465.52034658748 Delta-E= -0.000000002442 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034658748 IErMin= 6 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.103D-01 0.275D-01 0.116D+00 0.318D+00 0.549D+00 Coeff: 0.244D-03-0.103D-01 0.275D-01 0.116D+00 0.318D+00 0.549D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=3.81D-06 DE=-2.44D-09 OVMax= 6.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 1.10D+00 7.21D-01 8.04D-01 7.36D-01 CP: 6.77D-01 E= -2465.52034658794 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52034658794 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.806D-02 0.514D-02 0.372D-01 0.141D+00 0.325D+00 Coeff-Com: 0.500D+00 Coeff: 0.338D-03-0.806D-02 0.514D-02 0.372D-01 0.141D+00 0.325D+00 Coeff: 0.500D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.82D-06 DE=-4.52D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.10D+00 7.21D-01 8.10D-01 7.47D-01 CP: 7.57D-01 7.94D-01 E= -2465.52034658812 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52034658812 IErMin= 8 ErrMin= 6.18D-08 ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 5.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.292D-02-0.194D-02 0.114D-02 0.262D-01 0.939D-01 Coeff-Com: 0.285D+00 0.599D+00 Coeff: 0.154D-03-0.292D-02-0.194D-02 0.114D-02 0.262D-01 0.939D-01 Coeff: 0.285D+00 0.599D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=1.09D-06 DE=-1.80D-10 OVMax= 1.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.23D-09 CP: 1.00D+00 1.10D+00 7.22D-01 8.12D-01 7.57D-01 CP: 7.75D-01 9.18D-01 8.59D-01 E= -2465.52034658810 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2465.52034658812 IErMin= 9 ErrMin= 3.22D-08 ErrMax= 3.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 6.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04 0.596D-04-0.237D-02-0.787D-02-0.166D-01-0.166D-01 Coeff-Com: 0.609D-01 0.374D+00 0.608D+00 Coeff: 0.204D-04 0.596D-04-0.237D-02-0.787D-02-0.166D-01-0.166D-01 Coeff: 0.609D-01 0.374D+00 0.608D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=6.45D-07 DE= 2.09D-11 OVMax= 6.63D-07 SCF Done: E(RB3LYP) = -2465.52034659 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0386 KE= 2.373857847859D+03 PE=-1.563252291286D+04 EE= 5.861677546316D+03 Leave Link 502 at Mon Dec 8 20:46:42 2025, MaxMem= 4026531840 cpu: 673.5 elap: 28.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:46:42 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54271. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:46:42 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:46:42 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:46:53 2025, MaxMem= 4026531840 cpu: 252.2 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35372017D+00 5.68441516D-03 4.90065757D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037877 0.000107630 0.000072365 2 8 0.000010398 -0.000004115 -0.000030963 3 8 -0.000001982 -0.000011045 0.000058111 4 8 -0.000000739 -0.000102756 0.000103198 5 6 -0.000036936 0.000033011 -0.000187956 6 1 0.000004130 -0.000018833 0.000028308 7 1 0.000003449 -0.000001841 0.000033699 8 6 -0.000068319 0.000092940 0.000044388 9 1 -0.000021182 -0.000021215 -0.000026593 10 8 0.000135167 0.000028024 0.000009689 11 6 -0.000072341 -0.000031449 0.000041440 12 1 0.000007467 -0.000016412 -0.000019593 13 7 0.000073007 0.000066367 0.000035286 14 6 0.000089801 0.000014220 -0.000034530 15 1 0.000018778 0.000001961 0.000001247 16 7 -0.000070267 0.000008461 0.000103589 17 6 0.000026116 -0.000009961 -0.000025839 18 6 0.000021330 -0.000011953 -0.000017317 19 8 -0.000023913 0.000074567 0.000029900 20 7 0.000003021 0.000035713 -0.000014882 21 1 -0.000004491 -0.000001636 -0.000001270 22 6 -0.000053707 0.000030103 0.000073414 23 7 -0.000021450 -0.000078248 -0.000097225 24 1 0.000022044 0.000012528 0.000023377 25 1 0.000017848 0.000013363 0.000033834 26 7 0.000058263 -0.000054556 -0.000028304 27 6 -0.000084415 0.000013036 0.000002983 28 6 0.000069903 -0.000185381 -0.000000014 29 1 -0.000032166 -0.000022975 0.000017322 30 6 -0.000051691 0.000079054 -0.000071244 31 1 0.000018882 -0.000005748 0.000008815 32 1 -0.000000765 0.000010952 0.000003453 33 8 0.000031134 0.000058690 0.000213623 34 78 -0.000065305 -0.000039766 -0.000082692 35 7 0.000020470 0.000085926 0.000064055 36 7 0.000066077 -0.000031817 -0.000019355 37 7 0.000013550 -0.000023284 0.000005019 38 1 -0.000000381 -0.000004328 0.000021256 39 1 0.000033068 0.000026296 -0.000009853 40 1 0.000004191 -0.000016131 -0.000018218 41 1 -0.000007267 -0.000001860 0.000007201 42 1 -0.000017400 0.000004609 0.000001901 43 1 0.000014303 -0.000011168 -0.000008383 44 1 -0.000035930 -0.000017497 -0.000009025 45 1 -0.000008053 -0.000005821 -0.000020120 46 1 0.000023606 -0.000038404 -0.000075103 47 15 0.000048141 -0.000095125 -0.000176220 48 8 -0.000012382 -0.000004242 -0.000042318 49 8 -0.000017281 -0.000043865 -0.000020942 50 8 -0.000042981 0.000149645 0.000018448 51 6 -0.000046458 -0.000060630 -0.000006250 52 1 0.000026653 0.000010558 -0.000006699 53 1 -0.000006429 0.000000771 0.000000315 54 1 0.000014026 0.000016070 0.000006118 55 8 -0.000125973 0.000002943 -0.000009729 56 6 0.000009824 -0.000045095 -0.000017580 57 1 0.000006005 0.000012849 0.000011785 58 1 -0.000002275 0.000010032 0.000008335 59 1 0.000003948 0.000016833 -0.000004255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213623 RMS 0.000051390 Leave Link 716 at Mon Dec 8 20:46:53 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 0.000450329 RMS 0.000081210 Search for a local minimum. Step number 134 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81210D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= -1.50D-06 DEPred=-9.47D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 2.8177D+00 5.4436D-02 Trust test= 1.58D+00 RLast= 1.81D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 -1 ITU= 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 1 Eigenvalues --- 0.00113 0.00176 0.00183 0.00250 0.00318 Eigenvalues --- 0.00385 0.00441 0.00624 0.00764 0.00825 Eigenvalues --- 0.01011 0.01186 0.01377 0.01465 0.01563 Eigenvalues --- 0.01676 0.01776 0.01851 0.01918 0.02073 Eigenvalues --- 0.02193 0.02367 0.02504 0.02611 0.02772 Eigenvalues --- 0.03030 0.03259 0.03375 0.03462 0.03638 Eigenvalues --- 0.03805 0.03855 0.04049 0.04185 0.04458 Eigenvalues --- 0.04749 0.05074 0.05253 0.05585 0.05733 Eigenvalues --- 0.05926 0.06104 0.06271 0.06476 0.06769 Eigenvalues --- 0.07119 0.07542 0.07919 0.08699 0.09359 Eigenvalues --- 0.09899 0.09931 0.10256 0.10405 0.10461 Eigenvalues --- 0.11117 0.11634 0.11868 0.12053 0.12370 Eigenvalues --- 0.12612 0.12978 0.14299 0.14528 0.14842 Eigenvalues --- 0.15065 0.15361 0.15428 0.15726 0.15756 Eigenvalues --- 0.15782 0.15910 0.15952 0.15985 0.16031 Eigenvalues --- 0.16083 0.16090 0.16183 0.16481 0.16504 Eigenvalues --- 0.16664 0.16696 0.16918 0.17283 0.17770 Eigenvalues --- 0.18419 0.19097 0.19754 0.19916 0.20998 Eigenvalues --- 0.21243 0.21792 0.22483 0.22732 0.23510 Eigenvalues --- 0.24106 0.24445 0.24485 0.24716 0.24868 Eigenvalues --- 0.25033 0.25279 0.25937 0.26435 0.27496 Eigenvalues --- 0.27680 0.28754 0.28816 0.29558 0.30979 Eigenvalues --- 0.31366 0.32902 0.33363 0.33653 0.33694 Eigenvalues --- 0.34185 0.34220 0.34322 0.34352 0.34368 Eigenvalues --- 0.34434 0.34474 0.34540 0.34632 0.34653 Eigenvalues --- 0.34786 0.35178 0.35620 0.35896 0.36444 Eigenvalues --- 0.36613 0.36986 0.37212 0.39628 0.40474 Eigenvalues --- 0.40820 0.42103 0.42283 0.42999 0.43291 Eigenvalues --- 0.43397 0.43437 0.43533 0.43734 0.43954 Eigenvalues --- 0.44233 0.44306 0.44538 0.45643 0.47081 Eigenvalues --- 0.47497 0.48429 0.49929 0.50206 0.52355 Eigenvalues --- 0.54556 0.56074 0.58404 0.59688 0.62842 Eigenvalues --- 0.65468 0.66821 0.67192 0.72962 0.76270 Eigenvalues --- 0.80095 0.92445 1.24554 1.35845 5.61635 Eigenvalues --- 12.67232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.20777553D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.50D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1162810818D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.21D-08 Info= 0 Equed=N FErr= 1.20D-10 BErr= 5.30D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.75D-08 Info= 0 Equed=N FErr= 3.87D-11 BErr= 5.03D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.19D-08 Info= 0 Equed=N FErr= 2.87D-11 BErr= 1.51D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.90D-08 Info= 0 Equed=N FErr= 2.24D-11 BErr= 6.75D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.53D-08 Info= 0 Equed=N FErr= 2.22D-11 BErr= 4.13D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 7.96D-08 Info= 0 Equed=N FErr= 5.51D-12 BErr= 3.88D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.84D-07 Info= 0 Equed=N FErr= 2.62D-12 BErr= 1.03D-16 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.38370 -1.50323 0.12788 -0.00835 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00345500 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ITry= 1 IFail=0 DXMaxC= 1.79D-02 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 0.00003 0.00002 0.00002 0.00003 2.81011 R2 2.87796 0.00006 0.00001 0.00001 0.00002 2.87798 R3 3.17814 -0.00011 -0.00029 -0.00014 -0.00042 3.17772 R4 3.13375 0.00011 0.00015 0.00018 0.00033 3.13408 R5 2.70362 0.00014 0.00029 0.00006 0.00035 2.70397 R6 2.06830 -0.00002 -0.00006 -0.00003 -0.00010 2.06820 R7 2.07211 0.00001 -0.00003 0.00003 -0.00001 2.07210 R8 2.87968 -0.00005 -0.00002 0.00003 0.00001 2.87970 R9 2.07645 -0.00001 -0.00002 -0.00000 -0.00002 2.07643 R10 2.78481 -0.00015 0.00000 -0.00015 -0.00015 2.78466 R11 2.89272 -0.00009 -0.00009 -0.00000 -0.00009 2.89263 R12 2.66040 -0.00004 0.00029 0.00005 0.00034 2.66073 R13 2.06285 -0.00000 0.00001 -0.00001 -0.00000 2.06285 R14 2.86445 -0.00012 -0.00052 -0.00008 -0.00060 2.86384 R15 2.88472 -0.00000 0.00008 -0.00007 0.00001 2.88473 R16 2.56526 -0.00012 -0.00004 -0.00001 -0.00005 2.56521 R17 2.60925 -0.00001 -0.00008 -0.00000 -0.00008 2.60917 R18 2.04528 0.00001 0.00001 -0.00003 -0.00002 2.04525 R19 2.50165 -0.00007 -0.00003 0.00003 -0.00000 2.50165 R20 2.61423 0.00013 0.00006 0.00000 0.00006 2.61429 R21 3.88989 0.00002 -0.00023 0.00009 -0.00015 3.88975 R22 2.68889 0.00004 0.00001 -0.00000 0.00000 2.68889 R23 2.63655 0.00011 0.00006 0.00001 0.00008 2.63663 R24 2.33541 -0.00003 0.00001 -0.00002 -0.00001 2.33540 R25 2.67493 0.00002 0.00003 0.00005 0.00008 2.67501 R26 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91692 R27 2.60964 -0.00005 -0.00005 -0.00004 -0.00009 2.60955 R28 2.58045 -0.00006 0.00011 -0.00014 -0.00003 2.58042 R29 2.48558 0.00001 -0.00000 0.00003 0.00003 2.48561 R30 1.91116 -0.00000 0.00004 -0.00004 0.00001 1.91117 R31 1.90916 -0.00000 0.00005 -0.00004 0.00001 1.90916 R32 2.55335 -0.00007 -0.00002 -0.00005 -0.00008 2.55327 R33 2.05517 0.00004 -0.00003 0.00001 -0.00002 2.05515 R34 2.90556 0.00008 -0.00007 0.00013 0.00006 2.90562 R35 2.63870 -0.00000 0.00004 0.00001 0.00005 2.63875 R36 2.06191 -0.00000 0.00001 0.00000 0.00001 2.06192 R37 2.07160 0.00001 0.00001 0.00000 0.00001 2.07161 R38 3.21660 -0.00022 -0.00024 -0.00022 -0.00047 3.21614 R39 3.91815 0.00000 0.00006 0.00004 0.00010 3.91824 R40 4.00041 -0.00004 -0.00007 -0.00006 -0.00013 4.00029 R41 3.95189 0.00004 0.00015 0.00001 0.00016 3.95205 R42 2.00038 -0.00002 -0.00000 -0.00005 -0.00005 2.00032 R43 1.93173 -0.00002 -0.00002 -0.00001 -0.00003 1.93170 R44 1.95662 0.00008 0.00015 0.00002 0.00017 1.95678 R45 1.92690 0.00001 0.00002 0.00000 0.00002 1.92692 R46 1.95545 0.00001 0.00008 -0.00002 0.00005 1.95550 R47 1.92940 0.00000 0.00001 -0.00000 0.00001 1.92941 R48 1.92687 -0.00000 0.00001 -0.00000 0.00000 1.92688 R49 2.00097 0.00003 -0.00001 0.00004 0.00002 2.00099 R50 1.92952 -0.00001 -0.00002 0.00000 -0.00002 1.92951 R51 2.80904 -0.00002 -0.00004 -0.00001 -0.00004 2.80899 R52 2.87864 0.00003 0.00009 -0.00001 0.00008 2.87872 R53 3.11434 0.00013 0.00014 0.00016 0.00029 3.11464 R54 2.69493 -0.00003 -0.00014 -0.00003 -0.00017 2.69476 R55 2.07565 0.00002 0.00005 0.00000 0.00005 2.07570 R56 2.06860 0.00000 0.00000 0.00002 0.00002 2.06862 R57 2.06788 0.00001 0.00004 0.00001 0.00005 2.06793 R58 2.70188 -0.00000 -0.00002 0.00003 0.00001 2.70189 R59 2.06722 -0.00001 0.00000 -0.00002 -0.00002 2.06721 R60 2.06777 -0.00000 0.00000 -0.00000 0.00000 2.06777 R61 2.07638 0.00002 0.00003 0.00001 0.00004 2.07641 A1 2.17759 0.00002 0.00008 0.00003 0.00011 2.17769 A2 1.91743 0.00002 0.00018 0.00005 0.00024 1.91766 A3 1.95294 0.00000 -0.00016 -0.00011 -0.00026 1.95268 A4 1.81456 -0.00002 -0.00025 -0.00001 -0.00025 1.81430 A5 1.81061 0.00001 -0.00016 0.00004 -0.00012 1.81049 A6 1.73659 -0.00005 0.00036 -0.00001 0.00036 1.73695 A7 2.13387 0.00035 -0.00020 0.00006 -0.00014 2.13373 A8 1.92923 0.00018 0.00004 -0.00004 0.00001 1.92923 A9 1.91575 0.00008 -0.00035 -0.00016 -0.00051 1.91524 A10 1.93303 -0.00045 0.00005 0.00003 0.00008 1.93311 A11 1.88512 -0.00004 0.00010 0.00006 0.00016 1.88528 A12 1.92790 0.00014 0.00015 0.00018 0.00033 1.92823 A13 1.87130 0.00010 0.00000 -0.00009 -0.00008 1.87122 A14 1.87367 0.00015 0.00004 -0.00005 -0.00000 1.87366 A15 1.94223 -0.00001 -0.00002 -0.00001 -0.00003 1.94220 A16 2.04495 -0.00027 -0.00006 -0.00008 -0.00013 2.04482 A17 1.88101 -0.00005 -0.00007 -0.00001 -0.00007 1.88094 A18 1.93121 0.00009 0.00020 0.00012 0.00032 1.93153 A19 1.78498 0.00008 -0.00010 0.00003 -0.00008 1.78490 A20 1.92537 -0.00004 -0.00002 0.00006 0.00004 1.92541 A21 1.92269 0.00004 -0.00004 -0.00013 -0.00017 1.92252 A22 1.89127 -0.00027 -0.00020 0.00013 -0.00007 1.89120 A23 1.85814 0.00007 -0.00007 -0.00006 -0.00013 1.85801 A24 1.85914 0.00011 0.00006 0.00000 0.00007 1.85920 A25 2.03542 -0.00004 -0.00001 0.00004 0.00003 2.03546 A26 1.89334 0.00006 0.00023 0.00003 0.00027 1.89361 A27 2.11257 -0.00037 0.00009 0.00013 0.00022 2.11279 A28 2.25770 0.00035 0.00033 -0.00002 0.00031 2.25801 A29 1.86446 0.00003 0.00004 0.00001 0.00005 1.86451 A30 2.14957 -0.00004 -0.00009 0.00003 -0.00006 2.14951 A31 1.95824 0.00008 0.00003 -0.00001 0.00003 1.95827 A32 2.17421 -0.00004 0.00010 -0.00002 0.00008 2.17429 A33 1.84956 -0.00003 -0.00005 0.00001 -0.00005 1.84951 A34 2.03591 -0.00041 -0.00062 -0.00010 -0.00073 2.03519 A35 2.38114 0.00045 0.00129 0.00007 0.00135 2.38250 A36 2.27985 0.00015 0.00009 0.00007 0.00016 2.28001 A37 1.89905 -0.00006 0.00001 -0.00001 0.00000 1.89905 A38 2.09620 -0.00009 -0.00004 -0.00008 -0.00012 2.09608 A39 2.25427 0.00008 0.00004 0.00006 0.00010 2.25437 A40 1.92185 0.00002 0.00001 0.00002 0.00003 1.92188 A41 2.10644 -0.00009 -0.00005 -0.00008 -0.00012 2.10632 A42 1.99737 -0.00001 0.00007 -0.00007 -0.00000 1.99736 A43 2.18720 0.00002 0.00003 0.00002 0.00005 2.18725 A44 2.09862 -0.00001 -0.00010 0.00005 -0.00005 2.09857 A45 2.04082 0.00002 -0.00006 0.00008 0.00002 2.04084 A46 2.15621 -0.00001 -0.00002 -0.00004 -0.00005 2.15616 A47 2.08582 -0.00001 0.00007 -0.00004 0.00003 2.08584 A48 1.99871 0.00001 -0.00036 0.00031 -0.00005 1.99866 A49 2.09340 0.00003 -0.00030 0.00038 0.00008 2.09348 A50 2.01934 0.00000 -0.00037 0.00036 -0.00001 2.01933 A51 1.98054 0.00000 0.00001 -0.00001 0.00000 1.98054 A52 1.85245 -0.00002 -0.00004 0.00001 -0.00003 1.85241 A53 2.21628 -0.00003 0.00000 -0.00008 -0.00008 2.21620 A54 2.21395 0.00005 0.00003 0.00008 0.00011 2.21406 A55 1.87293 -0.00006 -0.00006 0.00003 -0.00003 1.87290 A56 1.76781 0.00000 0.00005 -0.00003 0.00003 1.76783 A57 2.01365 0.00008 0.00038 0.00012 0.00051 2.01415 A58 1.87711 -0.00002 0.00001 -0.00001 0.00001 1.87712 A59 1.87927 0.00000 -0.00033 0.00006 -0.00027 1.87900 A60 2.04257 -0.00002 -0.00006 -0.00018 -0.00023 2.04234 A61 1.72821 -0.00008 -0.00005 -0.00003 -0.00008 1.72813 A62 1.99598 0.00005 0.00005 0.00003 0.00009 1.99607 A63 1.91941 0.00000 -0.00004 0.00006 0.00003 1.91943 A64 1.97795 -0.00005 -0.00004 -0.00011 -0.00016 1.97779 A65 1.93242 0.00009 0.00007 0.00004 0.00011 1.93252 A66 1.90451 -0.00002 0.00001 0.00001 0.00002 1.90453 A67 1.99444 -0.00020 0.00007 -0.00008 -0.00001 1.99443 A68 1.62004 -0.00015 -0.00034 -0.00008 -0.00042 1.61962 A69 1.50916 0.00016 0.00036 0.00013 0.00050 1.50966 A70 1.46334 0.00001 0.00010 0.00000 0.00011 1.46345 A71 1.71489 -0.00003 -0.00015 -0.00010 -0.00025 1.71464 A72 2.08651 -0.00004 0.00006 0.00006 0.00012 2.08663 A73 1.91130 0.00000 0.00011 -0.00001 0.00009 1.91139 A74 1.85894 -0.00003 -0.00029 -0.00005 -0.00034 1.85861 A75 1.80028 0.00001 0.00015 0.00002 0.00017 1.80046 A76 1.92407 0.00004 -0.00025 0.00004 -0.00021 1.92386 A77 1.87353 0.00001 0.00028 -0.00007 0.00020 1.87373 A78 2.01113 0.00001 -0.00031 -0.00004 -0.00035 2.01078 A79 1.82614 0.00002 0.00037 0.00007 0.00044 1.82658 A80 1.95336 -0.00002 0.00009 -0.00002 0.00006 1.95343 A81 1.88682 -0.00001 -0.00010 -0.00009 -0.00019 1.88663 A82 1.88245 0.00001 -0.00005 0.00003 -0.00002 1.88243 A83 1.90011 0.00000 0.00001 0.00007 0.00008 1.90019 A84 2.01715 0.00000 0.00003 0.00009 0.00012 2.01727 A85 1.73147 -0.00002 -0.00002 -0.00004 -0.00006 1.73141 A86 2.02754 0.00002 0.00002 -0.00004 -0.00002 2.02752 A87 1.89449 0.00002 -0.00001 0.00010 0.00009 1.89458 A88 1.87446 -0.00003 -0.00002 -0.00003 -0.00005 1.87442 A89 1.90934 0.00001 -0.00001 -0.00006 -0.00007 1.90927 A90 1.87048 -0.00004 -0.00010 0.00003 -0.00007 1.87041 A91 1.85876 -0.00004 0.00007 0.00002 0.00009 1.85886 A92 1.74154 -0.00002 0.00005 -0.00010 -0.00004 1.74150 A93 2.17024 0.00000 0.00015 0.00001 0.00015 2.17039 A94 1.95988 0.00006 0.00003 0.00003 0.00006 1.95994 A95 1.81437 0.00003 -0.00021 -0.00002 -0.00023 1.81414 A96 2.04677 0.00000 0.00015 -0.00007 0.00008 2.04686 A97 1.93807 0.00003 0.00019 0.00001 0.00020 1.93827 A98 1.86821 -0.00002 -0.00006 0.00003 -0.00003 1.86818 A99 1.93704 0.00002 0.00008 0.00005 0.00013 1.93717 A100 1.90352 -0.00000 -0.00005 -0.00000 -0.00005 1.90347 A101 1.89873 -0.00002 -0.00015 -0.00000 -0.00015 1.89858 A102 1.91796 -0.00001 -0.00000 -0.00009 -0.00009 1.91787 A103 2.04660 -0.00005 0.00014 -0.00013 0.00001 2.04661 A104 1.93368 -0.00001 -0.00004 -0.00001 -0.00005 1.93363 A105 1.87057 0.00000 0.00002 -0.00003 -0.00001 1.87056 A106 1.93688 -0.00000 0.00002 0.00003 0.00005 1.93693 A107 1.91629 0.00002 0.00002 0.00006 0.00009 1.91637 A108 1.90484 -0.00001 0.00002 -0.00004 -0.00002 1.90482 A109 1.90111 -0.00000 -0.00003 -0.00002 -0.00005 1.90106 A110 3.22405 0.00013 0.00022 0.00003 0.00025 3.22430 A111 3.17823 -0.00002 -0.00004 -0.00010 -0.00014 3.17809 A112 2.88176 -0.00002 -0.00027 0.00008 -0.00019 2.88157 A113 3.05245 0.00005 0.00018 0.00014 0.00032 3.05276 D1 0.09900 -0.00002 0.00405 -0.00013 0.00392 0.10291 D2 2.46584 0.00001 0.00409 -0.00006 0.00403 2.46988 D3 -1.95255 -0.00000 0.00397 -0.00002 0.00395 -1.94860 D4 -0.61115 0.00002 -0.00053 0.00071 0.00017 -0.61097 D5 -3.00165 -0.00001 -0.00038 0.00073 0.00035 -3.00130 D6 1.41356 0.00002 -0.00019 0.00073 0.00054 1.41409 D7 0.68330 0.00002 -0.00428 -0.00088 -0.00517 0.67813 D8 -1.39435 -0.00010 -0.00422 -0.00084 -0.00505 -1.39940 D9 2.82590 0.00001 -0.00403 -0.00065 -0.00469 2.82121 D10 3.05982 -0.00007 -0.00110 -0.00044 -0.00154 3.05828 D11 -1.16900 -0.00003 -0.00117 -0.00048 -0.00165 -1.17065 D12 0.87562 -0.00012 -0.00136 -0.00050 -0.00187 0.87375 D13 -1.08000 -0.00005 -0.00091 -0.00034 -0.00124 -1.08124 D14 0.97437 -0.00002 -0.00098 -0.00038 -0.00135 0.97301 D15 3.01898 -0.00011 -0.00117 -0.00040 -0.00158 3.01741 D16 0.97002 0.00004 -0.00070 -0.00022 -0.00092 0.96910 D17 3.02439 0.00007 -0.00077 -0.00026 -0.00103 3.02336 D18 -1.21418 -0.00001 -0.00097 -0.00028 -0.00125 -1.21543 D19 2.48759 -0.00029 0.00023 -0.00029 -0.00006 2.48753 D20 -1.74568 -0.00013 0.00023 -0.00036 -0.00012 -1.74580 D21 0.29045 -0.00001 0.00039 -0.00021 0.00017 0.29062 D22 -0.82802 0.00007 -0.00021 0.00014 -0.00007 -0.82809 D23 -2.79326 0.00011 -0.00023 0.00014 -0.00008 -2.79334 D24 1.26613 0.00009 -0.00043 0.00031 -0.00012 1.26601 D25 -2.98318 -0.00001 -0.00040 0.00016 -0.00024 -2.98342 D26 1.33476 0.00003 -0.00041 0.00016 -0.00025 1.33452 D27 -0.88904 0.00001 -0.00062 0.00033 -0.00029 -0.88932 D28 1.30035 -0.00003 -0.00035 0.00010 -0.00025 1.30011 D29 -0.66489 0.00001 -0.00037 0.00011 -0.00026 -0.66514 D30 -2.88869 -0.00001 -0.00057 0.00028 -0.00030 -2.88898 D31 2.43306 0.00005 -0.00039 0.00019 -0.00020 2.43286 D32 -1.82257 0.00005 -0.00045 0.00020 -0.00025 -1.82282 D33 0.21092 0.00002 -0.00031 0.00027 -0.00004 0.21088 D34 0.48200 -0.00004 0.00149 -0.00005 0.00144 0.48344 D35 -3.03453 -0.00002 0.00323 0.00038 0.00361 -3.03093 D36 2.55032 -0.00007 0.00138 -0.00014 0.00124 2.55156 D37 -0.96621 -0.00005 0.00312 0.00029 0.00341 -0.96280 D38 -1.52862 -0.00001 0.00155 -0.00006 0.00149 -1.52713 D39 1.23803 0.00001 0.00329 0.00037 0.00366 1.24169 D40 -0.61510 0.00002 0.00011 -0.00017 -0.00007 -0.61516 D41 -2.72342 0.00011 0.00016 -0.00003 0.00013 -2.72329 D42 1.41000 0.00009 0.00014 -0.00012 0.00002 1.41003 D43 -2.76845 -0.00006 0.00022 0.00002 0.00024 -2.76821 D44 1.40641 0.00002 0.00027 0.00016 0.00044 1.40685 D45 -0.74335 -0.00000 0.00025 0.00007 0.00033 -0.74302 D46 1.41700 -0.00022 -0.00004 -0.00004 -0.00008 1.41692 D47 -0.69133 -0.00014 0.00002 0.00010 0.00012 -0.69121 D48 -2.84109 -0.00016 -0.00000 0.00001 0.00001 -2.84108 D49 -0.26123 0.00006 0.00052 0.00022 0.00074 -0.26049 D50 2.83071 0.00009 0.00139 0.00027 0.00165 2.83236 D51 -3.10251 -0.00005 -0.00093 -0.00011 -0.00104 -3.10354 D52 -0.01056 -0.00001 -0.00006 -0.00007 -0.00012 -0.01069 D53 -2.82447 0.00008 -0.00161 -0.00027 -0.00188 -2.82635 D54 0.34961 0.00005 -0.00152 -0.00039 -0.00191 0.34770 D55 -0.01685 0.00001 -0.00007 0.00014 0.00007 -0.01678 D56 -3.12597 -0.00002 0.00002 0.00002 0.00004 -3.12593 D57 0.03351 0.00001 0.00016 -0.00004 0.00012 0.03364 D58 -2.94558 -0.00008 -0.00295 0.00007 -0.00287 -2.94845 D59 3.12463 0.00004 0.00103 0.00001 0.00104 3.12567 D60 0.14553 -0.00005 -0.00208 0.00012 -0.00195 0.14358 D61 2.95868 0.00001 0.00030 0.00000 0.00030 2.95899 D62 -0.04339 0.00000 -0.00020 0.00013 -0.00007 -0.04347 D63 -0.39427 -0.00001 0.00402 -0.00017 0.00385 -0.39042 D64 2.88684 -0.00002 0.00352 -0.00005 0.00347 2.89031 D65 0.96320 0.00001 -0.00045 -0.00009 -0.00054 0.96266 D66 -2.27346 0.00006 -0.00027 0.00007 -0.00020 -2.27367 D67 -1.95077 -0.00001 -0.00453 0.00008 -0.00445 -1.95522 D68 1.09575 0.00004 -0.00435 0.00024 -0.00411 1.09164 D69 -1.95705 -0.00002 -0.00046 -0.00032 -0.00078 -1.95783 D70 -0.00610 -0.00002 -0.00055 -0.00019 -0.00074 -0.00684 D71 1.98950 -0.00006 -0.00067 -0.00033 -0.00101 1.98849 D72 1.36346 0.00004 -0.00533 -0.00005 -0.00538 1.35808 D73 -2.96878 0.00004 -0.00542 0.00008 -0.00534 -2.97412 D74 -0.97318 0.00001 -0.00554 -0.00006 -0.00561 -0.97879 D75 -0.03505 0.00000 -0.00036 0.00015 -0.00021 -0.03527 D76 -3.13851 -0.00000 -0.00037 0.00011 -0.00026 -3.13877 D77 2.95378 0.00002 0.00019 0.00002 0.00021 2.95399 D78 -0.14968 0.00002 0.00018 -0.00002 0.00016 -0.14951 D79 0.03734 -0.00001 0.00017 -0.00017 0.00000 0.03734 D80 -3.13667 0.00002 0.00008 -0.00005 0.00003 -3.13665 D81 -2.98194 -0.00004 -0.00028 -0.00007 -0.00035 -2.98230 D82 0.12723 -0.00001 -0.00037 0.00005 -0.00033 0.12690 D83 -3.05234 -0.00000 0.00055 -0.00016 0.00039 -3.05195 D84 0.08812 -0.00000 0.00011 -0.00000 0.00011 0.08824 D85 0.12364 -0.00001 0.00055 -0.00021 0.00034 0.12398 D86 -3.01909 -0.00001 0.00011 -0.00004 0.00006 -3.01902 D87 -3.09332 0.00000 -0.00009 -0.00009 -0.00018 -3.09350 D88 0.02010 -0.00001 -0.00027 0.00002 -0.00025 0.01985 D89 0.04708 0.00000 -0.00055 0.00008 -0.00047 0.04661 D90 -3.12268 -0.00001 -0.00074 0.00019 -0.00054 -3.12322 D91 -2.99458 -0.00003 -0.00107 -0.00037 -0.00144 -2.99602 D92 -0.47490 0.00003 -0.00285 0.00144 -0.00141 -0.47630 D93 0.17399 -0.00003 -0.00090 -0.00048 -0.00137 0.17262 D94 2.69368 0.00004 -0.00267 0.00133 -0.00134 2.69234 D95 -0.06222 0.00001 0.00010 -0.00001 0.00009 -0.06213 D96 3.05051 0.00000 -0.00009 0.00011 0.00002 3.05053 D97 3.09198 0.00003 0.00011 0.00011 0.00022 3.09220 D98 -0.01062 -0.00000 0.00022 -0.00003 0.00019 -0.01043 D99 0.77174 -0.00006 0.00021 0.00004 0.00026 0.77200 D100 2.89324 -0.00007 0.00023 0.00001 0.00024 2.89348 D101 -1.24335 -0.00006 0.00026 -0.00003 0.00023 -1.24312 D102 -1.19033 0.00000 0.00025 0.00002 0.00027 -1.19006 D103 0.93117 -0.00000 0.00026 -0.00001 0.00025 0.93142 D104 3.07776 0.00001 0.00029 -0.00005 0.00024 3.07801 D105 2.97657 0.00003 0.00071 0.00007 0.00078 2.97735 D106 -1.18512 0.00003 0.00072 0.00004 0.00076 -1.18436 D107 0.96147 0.00003 0.00075 0.00000 0.00075 0.96223 D108 -2.70516 0.00008 0.00137 -0.00003 0.00134 -2.70382 D109 -0.61450 0.00007 0.00130 0.00012 0.00143 -0.61307 D110 1.50066 0.00002 0.00102 0.00004 0.00106 1.50173 D111 2.67754 0.00001 -0.00005 0.00012 0.00006 2.67761 D112 0.32096 0.00006 -0.00022 0.00007 -0.00015 0.32081 D113 -1.56115 0.00005 -0.00003 0.00012 0.00009 -1.56107 D114 0.37176 0.00002 -0.00215 0.00012 -0.00203 0.36973 D115 2.44124 0.00002 -0.00182 0.00018 -0.00163 2.43960 D116 -1.82123 0.00002 -0.00159 0.00007 -0.00153 -1.82275 D117 -3.03558 -0.00001 -0.00243 0.00020 -0.00223 -3.03781 D118 -0.96611 -0.00001 -0.00210 0.00026 -0.00183 -0.96794 D119 1.05462 -0.00001 -0.00187 0.00015 -0.00173 1.05289 D120 -2.55408 -0.00002 -0.00098 0.00063 -0.00036 -2.55444 D121 -0.51282 -0.00001 -0.00097 0.00058 -0.00040 -0.51322 D122 1.53709 -0.00001 -0.00064 0.00072 0.00008 1.53717 D123 -0.52159 -0.00000 -0.00060 0.00074 0.00014 -0.52144 D124 1.51967 0.00001 -0.00059 0.00069 0.00010 1.51977 D125 -2.71360 0.00001 -0.00025 0.00084 0.00058 -2.71302 D126 1.51107 -0.00000 -0.00044 0.00060 0.00016 1.51123 D127 -2.73086 0.00001 -0.00043 0.00055 0.00012 -2.73073 D128 -0.68095 0.00001 -0.00009 0.00070 0.00061 -0.68034 D129 -2.97654 -0.00000 0.00128 0.00060 0.00188 -2.97466 D130 -0.90728 -0.00000 0.00124 0.00050 0.00175 -0.90554 D131 1.14751 -0.00000 0.00152 0.00061 0.00214 1.14964 D132 0.42488 0.00002 0.00155 0.00052 0.00207 0.42696 D133 2.49414 0.00002 0.00151 0.00043 0.00194 2.49608 D134 -1.73425 0.00002 0.00179 0.00054 0.00233 -1.73193 D135 -3.02731 0.00002 -0.00003 -0.00019 -0.00023 -3.02753 D136 -1.00672 0.00003 -0.00004 -0.00007 -0.00011 -1.00683 D137 1.03591 0.00004 -0.00006 -0.00019 -0.00025 1.03566 D138 0.20343 -0.00003 -0.00021 -0.00033 -0.00054 0.20289 D139 2.22402 -0.00002 -0.00022 -0.00021 -0.00043 2.22359 D140 -2.01654 -0.00001 -0.00024 -0.00033 -0.00057 -2.01710 D141 -1.37101 -0.00001 -0.00022 -0.00018 -0.00041 -1.37142 D142 0.60527 -0.00005 -0.00030 -0.00018 -0.00049 0.60479 D143 2.99467 0.00003 -0.00027 -0.00017 -0.00043 2.99424 D144 1.22237 -0.00001 -0.00190 0.00035 -0.00154 1.22082 D145 -2.98486 -0.00001 -0.00189 0.00037 -0.00152 -2.98638 D146 -0.89198 -0.00002 -0.00188 0.00031 -0.00157 -0.89355 D147 0.83696 -0.00001 -0.00074 0.00042 -0.00031 0.83665 D148 2.92734 0.00001 -0.00072 0.00048 -0.00024 2.92710 D149 -1.28204 0.00001 -0.00074 0.00046 -0.00028 -1.28232 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.017900 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-1.088701D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:46:53 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.083283 14.151728 -1.567763 2 8 0 21.022854 13.883188 -2.688653 3 8 0 20.157288 13.494426 -0.195943 4 8 0 20.055146 15.798263 -1.227421 5 6 0 20.751054 16.756111 -2.030945 6 1 0 20.677483 16.493882 -3.090960 7 1 0 21.812794 16.767443 -1.757240 8 6 0 20.208243 18.159488 -1.789970 9 1 0 20.834371 18.856165 -2.364396 10 8 0 18.824724 18.289269 -2.280341 11 6 0 18.072103 19.101835 -1.410998 12 1 0 17.421409 19.764525 -1.984634 13 7 0 17.162842 18.209077 -0.590687 14 6 0 17.502669 16.923029 -0.319992 15 1 0 18.288305 16.395288 -0.845009 16 7 0 16.806335 16.423428 0.688969 17 6 0 15.930115 17.420967 1.077572 18 6 0 14.820999 17.384889 1.968189 19 8 0 14.350865 16.426496 2.590890 20 7 0 14.219007 18.663563 2.048101 21 1 0 13.470166 18.733101 2.728825 22 6 0 14.576408 19.762872 1.292651 23 7 0 13.918357 20.931155 1.550859 24 1 0 14.110717 21.675263 0.893499 25 1 0 12.980524 20.909489 1.925929 26 7 0 15.522442 19.740380 0.379086 27 6 0 16.167114 18.555540 0.300864 28 6 0 20.082320 18.619750 -0.335532 29 1 0 19.595848 17.818808 0.216359 30 6 0 19.071394 19.770411 -0.470396 31 1 0 18.648378 20.087794 0.484001 32 1 0 19.530691 20.634406 -0.964688 33 8 0 21.287650 18.906573 0.308479 34 78 0 17.444257 14.618344 1.445005 35 7 0 19.362501 15.325566 1.790482 36 7 0 15.433412 13.980995 1.267848 37 7 0 18.331858 12.742232 1.702019 38 1 0 17.730428 11.940943 1.512484 39 1 0 19.068125 12.797826 0.943043 40 1 0 18.784702 12.577855 2.602273 41 1 0 15.222175 13.083772 1.703884 42 1 0 14.883590 14.711363 1.752701 43 1 0 15.132918 13.933865 0.293208 44 1 0 19.527543 16.367786 1.874235 45 1 0 19.704368 14.963349 2.683140 46 1 0 19.961314 14.926948 1.045662 47 15 0 21.228715 18.756155 2.002699 48 8 0 22.606975 18.443936 2.463642 49 8 0 20.003532 17.908129 2.319528 50 8 0 20.766871 20.286639 2.403778 51 6 0 21.772897 21.297208 2.391509 52 1 0 22.094458 21.521467 1.365439 53 1 0 21.329897 22.196178 2.831847 54 1 0 22.645828 20.988449 2.974738 55 8 0 18.502483 13.938430 -2.021791 56 6 0 18.151236 14.298246 -3.360235 57 1 0 18.865475 13.879265 -4.075063 58 1 0 17.153268 13.892782 -3.552505 59 1 0 18.121172 15.390182 -3.479019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021353 0.0939665 0.0686547 Leave Link 202 at Mon Dec 8 20:46:53 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.5824104796 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:46:53 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:46:54 2025, MaxMem= 4026531840 cpu: 10.8 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:46:54 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000499 -0.000467 0.008484 Rot= 1.000000 0.000045 -0.000075 0.000001 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:46:54 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52030676277 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52030676277 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.266 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=6.65D-04 OVMax= 8.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 E= -2465.52034767438 Delta-E= -0.000040911609 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034767438 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.106D+01 Coeff: -0.590D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.01D-04 DE=-4.09D-05 OVMax= 1.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.08D+00 E= -2465.52034794177 Delta-E= -0.000000267392 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034794177 IErMin= 3 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.588D+00 0.450D+00 Coeff: -0.383D-01 0.588D+00 0.450D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.87D-05 DE=-2.67D-07 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 1.00D+00 1.09D+00 5.93D-01 E= -2465.52034815461 Delta-E= -0.000000212840 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034815461 IErMin= 4 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.136D+00 0.263D+00 0.611D+00 Coeff: -0.101D-01 0.136D+00 0.263D+00 0.611D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=2.30D-05 DE=-2.13D-07 OVMax= 5.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.09D+00 6.81D-01 7.24D-01 E= -2465.52034817992 Delta-E= -0.000000025305 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034817992 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.263D-01 0.118D+00 0.375D+00 0.483D+00 Coeff: -0.252D-02 0.263D-01 0.118D+00 0.375D+00 0.483D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=9.32D-06 DE=-2.53D-08 OVMax= 2.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.09D+00 6.85D-01 8.03D-01 5.98D-01 E= -2465.52034818444 Delta-E= -0.000000004523 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034818444 IErMin= 6 ErrMin= 5.27D-07 ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.716D-02 0.289D-01 0.130D+00 0.294D+00 0.554D+00 Coeff: 0.103D-03-0.716D-02 0.289D-01 0.130D+00 0.294D+00 0.554D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=3.88D-06 DE=-4.52D-09 OVMax= 8.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.09D+00 6.94D-01 8.04D-01 6.85D-01 CP: 6.47D-01 E= -2465.52034818491 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52034818491 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 6.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.729D-02 0.554D-02 0.413D-01 0.130D+00 0.337D+00 Coeff-Com: 0.493D+00 Coeff: 0.311D-03-0.729D-02 0.554D-02 0.413D-01 0.130D+00 0.337D+00 Coeff: 0.493D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=1.89D-06 DE=-4.73D-10 OVMax= 2.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.09D+00 6.95D-01 8.10D-01 6.87D-01 CP: 7.28D-01 7.46D-01 E= -2465.52034818522 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 8.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52034818522 IErMin= 8 ErrMin= 8.04D-08 ErrMax= 8.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.317D-02-0.843D-03 0.550D-02 0.326D-01 0.114D+00 Coeff-Com: 0.272D+00 0.580D+00 Coeff: 0.160D-03-0.317D-02-0.843D-03 0.550D-02 0.326D-01 0.114D+00 Coeff: 0.272D+00 0.580D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=9.86D-07 DE=-3.02D-10 OVMax= 1.04D-06 SCF Done: E(RB3LYP) = -2465.52034819 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0386 KE= 2.373858190040D+03 PE=-1.563275019648D+04 EE= 5.861789247778D+03 Leave Link 502 at Mon Dec 8 20:47:19 2025, MaxMem= 4026531840 cpu: 604.9 elap: 25.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:47:19 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54272. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:47:20 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:47:20 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:47:30 2025, MaxMem= 4026531840 cpu: 251.8 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35663228D+00 4.06773416D-03 4.88821014D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013001 0.000039874 0.000026964 2 8 -0.000002149 0.000004033 -0.000011173 3 8 0.000031237 -0.000001805 0.000041750 4 8 -0.000004763 -0.000032789 0.000036921 5 6 -0.000029679 0.000004441 -0.000079159 6 1 0.000004911 -0.000008361 0.000011618 7 1 0.000005411 -0.000004319 0.000016162 8 6 -0.000056843 0.000062557 0.000015874 9 1 -0.000007164 -0.000012194 -0.000016245 10 8 0.000088303 0.000045226 0.000033968 11 6 -0.000012122 -0.000033670 -0.000024578 12 1 0.000001414 -0.000009658 -0.000007782 13 7 0.000012204 0.000046198 0.000044219 14 6 0.000072423 0.000016331 -0.000027755 15 1 0.000004345 -0.000004981 0.000002011 16 7 -0.000076863 0.000007182 0.000023839 17 6 0.000033426 -0.000019056 0.000007491 18 6 0.000003679 0.000002912 -0.000013907 19 8 -0.000015722 0.000056078 0.000022491 20 7 -0.000001873 0.000014675 -0.000010472 21 1 -0.000006175 -0.000006138 -0.000004142 22 6 -0.000030546 0.000023507 0.000048478 23 7 -0.000014671 -0.000044442 -0.000085994 24 1 0.000007253 0.000003984 0.000013122 25 1 0.000022201 0.000007397 0.000038806 26 7 0.000036222 -0.000025544 -0.000006692 27 6 -0.000044063 -0.000010645 -0.000000833 28 6 0.000067274 -0.000113456 0.000056281 29 1 -0.000024565 -0.000012780 0.000007139 30 6 -0.000051546 0.000056979 -0.000076757 31 1 0.000007163 -0.000009199 0.000006878 32 1 0.000000949 0.000003937 0.000007954 33 8 0.000035608 0.000038753 0.000088572 34 78 -0.000029750 -0.000026189 -0.000025980 35 7 0.000027017 0.000041076 0.000004100 36 7 0.000040420 -0.000026555 -0.000004617 37 7 -0.000029973 -0.000016505 0.000038058 38 1 -0.000001345 -0.000000749 0.000017603 39 1 0.000034536 0.000020915 -0.000029720 40 1 0.000001583 -0.000011896 -0.000007549 41 1 -0.000005438 0.000001482 0.000002344 42 1 -0.000005028 -0.000005244 -0.000006358 43 1 0.000012750 -0.000005619 -0.000007084 44 1 -0.000017229 -0.000025274 0.000001480 45 1 -0.000006410 -0.000004212 -0.000009650 46 1 0.000010038 0.000001836 -0.000028984 47 15 -0.000025461 -0.000065433 -0.000088232 48 8 -0.000003286 -0.000001205 -0.000014838 49 8 0.000028174 -0.000026704 -0.000020032 50 8 -0.000038625 0.000081401 0.000007614 51 6 -0.000003055 -0.000031080 -0.000006060 52 1 0.000012125 0.000003759 -0.000000777 53 1 -0.000003463 0.000000745 -0.000001057 54 1 0.000003411 0.000009473 0.000002757 55 8 -0.000081978 0.000009951 0.000004874 56 6 0.000011362 -0.000023000 -0.000021060 57 1 0.000001091 0.000005361 0.000004428 58 1 -0.000001201 0.000003565 0.000001076 59 1 0.000001451 0.000005075 0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113456 RMS 0.000031072 Leave Link 716 at Mon Dec 8 20:47:30 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 0.000230256 RMS 0.000041650 Search for a local minimum. Step number 135 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41650D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -1.60D-06 DEPred=-1.09D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 2.8177D+00 6.3135D-02 Trust test= 1.47D+00 RLast= 2.10D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 -1 ITU= -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 1 Eigenvalues --- 0.00113 0.00176 0.00182 0.00254 0.00324 Eigenvalues --- 0.00380 0.00442 0.00640 0.00768 0.00829 Eigenvalues --- 0.01006 0.01158 0.01381 0.01466 0.01567 Eigenvalues --- 0.01676 0.01795 0.01851 0.01919 0.02080 Eigenvalues --- 0.02205 0.02335 0.02467 0.02596 0.02766 Eigenvalues --- 0.03020 0.03253 0.03379 0.03468 0.03614 Eigenvalues --- 0.03832 0.03853 0.04054 0.04153 0.04463 Eigenvalues --- 0.04706 0.05030 0.05195 0.05486 0.05689 Eigenvalues --- 0.05881 0.06097 0.06244 0.06472 0.06705 Eigenvalues --- 0.07150 0.07410 0.07934 0.08693 0.09176 Eigenvalues --- 0.09888 0.09928 0.10256 0.10399 0.10467 Eigenvalues --- 0.11076 0.11617 0.11818 0.12061 0.12363 Eigenvalues --- 0.12657 0.12953 0.14156 0.14463 0.14905 Eigenvalues --- 0.15053 0.15226 0.15383 0.15714 0.15753 Eigenvalues --- 0.15772 0.15906 0.15949 0.15986 0.16031 Eigenvalues --- 0.16074 0.16089 0.16195 0.16446 0.16504 Eigenvalues --- 0.16600 0.16694 0.16917 0.17270 0.17725 Eigenvalues --- 0.18426 0.19051 0.19762 0.19876 0.20957 Eigenvalues --- 0.21308 0.21819 0.22505 0.22732 0.23488 Eigenvalues --- 0.23989 0.24472 0.24520 0.24703 0.24877 Eigenvalues --- 0.25058 0.25255 0.25893 0.26571 0.27448 Eigenvalues --- 0.27615 0.28029 0.28808 0.29490 0.30785 Eigenvalues --- 0.31334 0.32780 0.33300 0.33648 0.33748 Eigenvalues --- 0.34184 0.34223 0.34325 0.34339 0.34355 Eigenvalues --- 0.34425 0.34474 0.34526 0.34627 0.34655 Eigenvalues --- 0.34794 0.35163 0.35611 0.35888 0.36250 Eigenvalues --- 0.36483 0.36732 0.37081 0.39553 0.40386 Eigenvalues --- 0.40748 0.42130 0.42500 0.43084 0.43291 Eigenvalues --- 0.43339 0.43421 0.43529 0.43734 0.43954 Eigenvalues --- 0.44135 0.44303 0.44542 0.45585 0.46523 Eigenvalues --- 0.47244 0.48316 0.49836 0.50132 0.51931 Eigenvalues --- 0.53555 0.55530 0.57036 0.59554 0.62813 Eigenvalues --- 0.65459 0.66675 0.67173 0.70328 0.73459 Eigenvalues --- 0.79922 0.92198 1.23732 1.36999 5.60835 Eigenvalues --- 12.20821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.07430644D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.60D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5136496261D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.57D-08 Info= 0 Equed=N FErr= 8.00D-11 BErr= 7.18D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.74D-08 Info= 0 Equed=N FErr= 4.99D-11 BErr= 7.15D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.28D-08 Info= 0 Equed=N FErr= 3.17D-11 BErr= 9.59D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.61D-08 Info= 0 Equed=N FErr= 3.09D-11 BErr= 7.91D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.96D-08 Info= 0 Equed=N FErr= 1.55D-11 BErr= 6.39D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 9.48D-08 Info= 0 Equed=N FErr= 5.68D-12 BErr= 2.56D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.18D-07 Info= 0 Equed=N FErr= 1.11D-12 BErr= 5.87D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58235 -0.38390 -0.43458 0.23613 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00183474 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ITry= 1 IFail=0 DXMaxC= 9.95D-03 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81011 0.00001 0.00003 0.00000 0.00003 2.81014 R2 2.87798 0.00004 0.00001 0.00000 0.00001 2.87799 R3 3.17772 -0.00006 -0.00028 -0.00004 -0.00032 3.17740 R4 3.13408 0.00007 0.00029 0.00010 0.00039 3.13447 R5 2.70397 0.00005 0.00024 -0.00002 0.00021 2.70418 R6 2.06820 -0.00001 -0.00008 0.00000 -0.00007 2.06813 R7 2.07210 0.00001 0.00001 0.00001 0.00002 2.07213 R8 2.87970 -0.00003 0.00003 0.00002 0.00005 2.87975 R9 2.07643 -0.00000 -0.00002 0.00001 -0.00001 2.07642 R10 2.78466 -0.00010 -0.00017 -0.00008 -0.00026 2.78440 R11 2.89263 -0.00005 -0.00010 0.00005 -0.00005 2.89258 R12 2.66073 -0.00005 0.00021 -0.00005 0.00016 2.66089 R13 2.06285 -0.00000 -0.00001 -0.00000 -0.00001 2.06284 R14 2.86384 -0.00003 -0.00032 0.00003 -0.00029 2.86355 R15 2.88473 -0.00001 -0.00004 -0.00002 -0.00007 2.88466 R16 2.56521 -0.00005 -0.00000 -0.00001 -0.00001 2.56520 R17 2.60917 -0.00002 -0.00001 -0.00001 -0.00002 2.60915 R18 2.04525 0.00000 -0.00003 -0.00002 -0.00005 2.04520 R19 2.50165 -0.00001 0.00005 0.00000 0.00005 2.50170 R20 2.61429 0.00007 0.00002 0.00000 0.00002 2.61431 R21 3.88975 0.00004 0.00001 0.00008 0.00009 3.88984 R22 2.68889 0.00004 -0.00001 0.00001 -0.00000 2.68888 R23 2.63663 0.00005 0.00001 0.00003 0.00003 2.63666 R24 2.33540 -0.00003 -0.00002 -0.00001 -0.00003 2.33537 R25 2.67501 0.00000 0.00008 0.00001 0.00009 2.67510 R26 1.91692 0.00000 -0.00000 -0.00000 -0.00000 1.91692 R27 2.60955 -0.00003 -0.00007 -0.00001 -0.00008 2.60947 R28 2.58042 -0.00004 -0.00014 -0.00011 -0.00026 2.58017 R29 2.48561 -0.00001 0.00005 0.00002 0.00007 2.48568 R30 1.91117 -0.00000 -0.00002 -0.00004 -0.00006 1.91111 R31 1.90916 -0.00001 -0.00003 -0.00005 -0.00008 1.90909 R32 2.55327 -0.00004 -0.00009 -0.00002 -0.00011 2.55317 R33 2.05515 0.00002 0.00000 0.00001 0.00001 2.05516 R34 2.90562 0.00007 0.00012 0.00012 0.00023 2.90586 R35 2.63875 -0.00001 0.00007 0.00000 0.00007 2.63882 R36 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R37 2.07161 -0.00000 0.00000 -0.00001 -0.00001 2.07161 R38 3.21614 -0.00011 -0.00047 -0.00003 -0.00050 3.21564 R39 3.91824 0.00001 0.00004 0.00004 0.00008 3.91832 R40 4.00029 -0.00003 -0.00006 -0.00008 -0.00015 4.00014 R41 3.95205 0.00001 0.00015 -0.00005 0.00010 3.95215 R42 2.00032 -0.00003 -0.00001 -0.00007 -0.00008 2.00024 R43 1.93170 -0.00001 -0.00003 0.00000 -0.00003 1.93167 R44 1.95678 0.00003 0.00009 -0.00004 0.00004 1.95683 R45 1.92692 0.00000 0.00001 -0.00000 0.00001 1.92693 R46 1.95550 -0.00000 0.00001 -0.00003 -0.00002 1.95548 R47 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 R48 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92687 R49 2.00099 0.00005 0.00005 0.00002 0.00008 2.00107 R50 1.92951 -0.00000 -0.00001 0.00000 -0.00001 1.92950 R51 2.80899 -0.00001 -0.00003 -0.00001 -0.00003 2.80896 R52 2.87872 -0.00001 0.00008 -0.00007 0.00001 2.87873 R53 3.11464 0.00007 0.00022 0.00012 0.00035 3.11498 R54 2.69476 -0.00001 -0.00013 0.00003 -0.00009 2.69466 R55 2.07570 0.00000 0.00003 -0.00001 0.00003 2.07573 R56 2.06862 0.00000 0.00002 0.00000 0.00002 2.06864 R57 2.06793 0.00000 0.00004 -0.00001 0.00003 2.06796 R58 2.70189 0.00001 0.00002 0.00003 0.00005 2.70195 R59 2.06721 -0.00000 -0.00002 -0.00001 -0.00003 2.06718 R60 2.06777 -0.00000 -0.00000 0.00001 0.00001 2.06778 R61 2.07641 0.00001 0.00003 -0.00001 0.00002 2.07643 A1 2.17769 -0.00000 0.00005 0.00001 0.00005 2.17775 A2 1.91766 0.00000 0.00013 0.00000 0.00013 1.91780 A3 1.95268 0.00000 -0.00017 -0.00007 -0.00024 1.95243 A4 1.81430 -0.00003 -0.00004 -0.00001 -0.00006 1.81424 A5 1.81049 0.00004 -0.00003 0.00007 0.00005 1.81053 A6 1.73695 -0.00002 0.00008 0.00001 0.00009 1.73703 A7 2.13373 0.00018 -0.00002 0.00006 0.00003 2.13376 A8 1.92923 0.00010 -0.00005 -0.00001 -0.00006 1.92917 A9 1.91524 0.00003 -0.00030 -0.00000 -0.00030 1.91494 A10 1.93311 -0.00023 -0.00001 0.00006 0.00005 1.93316 A11 1.88528 -0.00002 0.00014 -0.00002 0.00012 1.88541 A12 1.92823 0.00007 0.00032 -0.00002 0.00031 1.92853 A13 1.87122 0.00005 -0.00011 -0.00001 -0.00012 1.87109 A14 1.87366 0.00008 -0.00000 -0.00005 -0.00005 1.87361 A15 1.94220 -0.00000 0.00003 -0.00005 -0.00002 1.94218 A16 2.04482 -0.00015 -0.00020 0.00006 -0.00014 2.04468 A17 1.88094 -0.00003 -0.00006 0.00003 -0.00003 1.88091 A18 1.93153 0.00006 0.00026 -0.00004 0.00023 1.93175 A19 1.78490 0.00005 -0.00002 0.00005 0.00003 1.78493 A20 1.92541 -0.00000 0.00006 0.00004 0.00011 1.92551 A21 1.92252 0.00002 -0.00020 0.00001 -0.00019 1.92233 A22 1.89120 -0.00010 0.00005 0.00006 0.00010 1.89130 A23 1.85801 0.00002 -0.00009 -0.00004 -0.00014 1.85788 A24 1.85920 0.00004 0.00005 -0.00001 0.00004 1.85925 A25 2.03546 -0.00001 0.00007 0.00004 0.00011 2.03557 A26 1.89361 0.00002 0.00013 -0.00005 0.00008 1.89369 A27 2.11279 -0.00015 0.00017 0.00000 0.00017 2.11296 A28 2.25801 0.00014 -0.00000 0.00009 0.00009 2.25810 A29 1.86451 0.00001 0.00002 0.00000 0.00002 1.86453 A30 2.14951 -0.00001 -0.00004 0.00006 0.00001 2.14952 A31 1.95827 0.00003 0.00000 -0.00000 -0.00000 1.95826 A32 2.17429 -0.00002 0.00005 -0.00005 0.00000 2.17429 A33 1.84951 -0.00001 -0.00003 0.00002 -0.00001 1.84950 A34 2.03519 -0.00019 -0.00032 0.00004 -0.00028 2.03491 A35 2.38250 0.00021 0.00051 -0.00011 0.00040 2.38290 A36 2.28001 0.00010 0.00007 0.00007 0.00014 2.28015 A37 1.89905 -0.00004 0.00003 -0.00002 0.00000 1.89905 A38 2.09608 -0.00006 -0.00008 -0.00005 -0.00014 2.09594 A39 2.25437 0.00005 0.00008 0.00003 0.00011 2.25448 A40 1.92188 0.00002 0.00002 0.00002 0.00004 1.92192 A41 2.10632 -0.00007 -0.00009 -0.00006 -0.00015 2.10617 A42 1.99736 -0.00001 -0.00005 -0.00006 -0.00011 1.99725 A43 2.18725 0.00001 0.00003 0.00001 0.00004 2.18729 A44 2.09857 -0.00000 0.00002 0.00005 0.00007 2.09864 A45 2.04084 0.00002 0.00008 0.00005 0.00013 2.04097 A46 2.15616 -0.00001 -0.00005 -0.00002 -0.00007 2.15609 A47 2.08584 -0.00001 -0.00003 -0.00003 -0.00006 2.08579 A48 1.99866 0.00001 0.00029 0.00026 0.00055 1.99921 A49 2.09348 0.00002 0.00041 0.00029 0.00071 2.09418 A50 2.01933 0.00000 0.00033 0.00032 0.00065 2.01999 A51 1.98054 0.00001 -0.00000 -0.00000 -0.00000 1.98054 A52 1.85241 0.00001 -0.00001 0.00001 0.00000 1.85241 A53 2.21620 -0.00004 -0.00009 -0.00005 -0.00014 2.21607 A54 2.21406 0.00003 0.00010 0.00004 0.00014 2.21420 A55 1.87290 -0.00003 -0.00001 0.00002 0.00001 1.87291 A56 1.76783 -0.00003 0.00004 -0.00008 -0.00004 1.76779 A57 2.01415 0.00005 0.00034 0.00001 0.00036 2.01451 A58 1.87712 -0.00001 -0.00002 -0.00002 -0.00004 1.87708 A59 1.87900 -0.00000 -0.00007 0.00003 -0.00004 1.87896 A60 2.04234 0.00000 -0.00028 0.00004 -0.00025 2.04209 A61 1.72813 -0.00003 -0.00006 0.00002 -0.00004 1.72808 A62 1.99607 0.00002 0.00011 -0.00001 0.00010 1.99616 A63 1.91943 0.00001 0.00006 0.00005 0.00010 1.91954 A64 1.97779 -0.00002 -0.00016 -0.00001 -0.00017 1.97762 A65 1.93252 0.00003 0.00005 -0.00003 0.00002 1.93254 A66 1.90453 -0.00001 0.00001 -0.00000 0.00000 1.90453 A67 1.99443 -0.00016 -0.00001 -0.00012 -0.00013 1.99430 A68 1.61962 -0.00008 -0.00021 -0.00000 -0.00021 1.61941 A69 1.50966 0.00009 0.00020 0.00004 0.00024 1.50990 A70 1.46345 0.00002 0.00002 0.00002 0.00004 1.46349 A71 1.71464 -0.00005 -0.00004 -0.00012 -0.00016 1.71448 A72 2.08663 -0.00002 -0.00001 0.00005 0.00004 2.08667 A73 1.91139 -0.00001 0.00001 0.00001 0.00003 1.91142 A74 1.85861 0.00000 -0.00017 0.00003 -0.00013 1.85847 A75 1.80046 0.00001 0.00015 -0.00003 0.00012 1.80058 A76 1.92386 0.00001 -0.00001 -0.00007 -0.00008 1.92378 A77 1.87373 0.00001 0.00004 -0.00000 0.00004 1.87377 A78 2.01078 0.00001 -0.00012 0.00005 -0.00007 2.01071 A79 1.82658 0.00001 0.00018 0.00005 0.00023 1.82680 A80 1.95343 -0.00002 -0.00000 -0.00012 -0.00012 1.95331 A81 1.88663 -0.00001 -0.00015 0.00000 -0.00014 1.88649 A82 1.88243 0.00001 0.00001 0.00001 0.00002 1.88245 A83 1.90019 0.00000 0.00009 0.00001 0.00009 1.90029 A84 2.01727 0.00000 0.00004 0.00007 0.00010 2.01737 A85 1.73141 -0.00002 -0.00005 -0.00005 -0.00010 1.73131 A86 2.02752 0.00002 0.00004 -0.00003 0.00000 2.02752 A87 1.89458 0.00001 0.00009 0.00006 0.00015 1.89473 A88 1.87442 -0.00002 -0.00005 -0.00002 -0.00007 1.87435 A89 1.90927 0.00001 -0.00006 -0.00002 -0.00008 1.90918 A90 1.87041 -0.00001 -0.00002 0.00000 -0.00002 1.87039 A91 1.85886 -0.00003 0.00006 0.00006 0.00012 1.85898 A92 1.74150 -0.00002 -0.00006 -0.00006 -0.00012 1.74138 A93 2.17039 -0.00001 0.00006 -0.00000 0.00006 2.17045 A94 1.95994 0.00002 0.00007 -0.00004 0.00003 1.95997 A95 1.81414 0.00005 -0.00014 0.00003 -0.00011 1.81403 A96 2.04686 -0.00003 0.00004 -0.00018 -0.00014 2.04672 A97 1.93827 0.00002 0.00013 0.00001 0.00014 1.93840 A98 1.86818 -0.00001 -0.00001 -0.00000 -0.00001 1.86816 A99 1.93717 0.00001 0.00011 -0.00001 0.00010 1.93727 A100 1.90347 -0.00000 -0.00004 0.00001 -0.00003 1.90344 A101 1.89858 -0.00001 -0.00010 0.00001 -0.00009 1.89849 A102 1.91787 -0.00001 -0.00011 -0.00001 -0.00011 1.91775 A103 2.04661 -0.00004 -0.00012 -0.00005 -0.00017 2.04644 A104 1.93363 0.00000 -0.00003 0.00002 -0.00001 1.93362 A105 1.87056 0.00000 0.00000 0.00003 0.00003 1.87059 A106 1.93693 -0.00001 0.00002 -0.00004 -0.00002 1.93691 A107 1.91637 0.00001 0.00009 -0.00001 0.00008 1.91645 A108 1.90482 -0.00000 -0.00004 0.00001 -0.00003 1.90478 A109 1.90106 -0.00000 -0.00004 -0.00000 -0.00004 1.90102 A110 3.22430 0.00005 0.00016 -0.00007 0.00008 3.22438 A111 3.17809 -0.00003 -0.00002 -0.00010 -0.00012 3.17797 A112 2.88157 0.00000 0.00000 0.00009 0.00009 2.88166 A113 3.05276 0.00004 0.00012 0.00017 0.00028 3.05305 D1 0.10291 -0.00002 0.00083 -0.00016 0.00067 0.10359 D2 2.46988 -0.00005 0.00095 -0.00016 0.00079 2.47067 D3 -1.94860 -0.00002 0.00094 -0.00008 0.00085 -1.94775 D4 -0.61097 0.00002 0.00038 0.00073 0.00111 -0.60986 D5 -3.00130 -0.00001 0.00048 0.00072 0.00119 -3.00011 D6 1.41409 0.00001 0.00051 0.00071 0.00122 1.41531 D7 0.67813 0.00000 -0.00230 -0.00036 -0.00266 0.67547 D8 -1.39940 -0.00005 -0.00225 -0.00033 -0.00259 -1.40199 D9 2.82121 0.00000 -0.00193 -0.00035 -0.00228 2.81893 D10 3.05828 -0.00004 -0.00075 -0.00015 -0.00090 3.05738 D11 -1.17065 -0.00003 -0.00081 -0.00017 -0.00098 -1.17163 D12 0.87375 -0.00008 -0.00096 -0.00010 -0.00106 0.87269 D13 -1.08124 -0.00002 -0.00060 -0.00013 -0.00073 -1.08198 D14 0.97301 -0.00001 -0.00065 -0.00016 -0.00081 0.97220 D15 3.01741 -0.00006 -0.00080 -0.00009 -0.00089 3.01652 D16 0.96910 0.00002 -0.00032 -0.00017 -0.00049 0.96861 D17 3.02336 0.00003 -0.00038 -0.00019 -0.00057 3.02279 D18 -1.21543 -0.00001 -0.00052 -0.00012 -0.00065 -1.21608 D19 2.48753 -0.00014 -0.00027 -0.00006 -0.00033 2.48720 D20 -1.74580 -0.00007 -0.00029 -0.00013 -0.00043 -1.74623 D21 0.29062 0.00001 -0.00003 -0.00014 -0.00017 0.29045 D22 -0.82809 0.00003 0.00005 0.00004 0.00009 -0.82800 D23 -2.79334 0.00006 0.00006 0.00009 0.00014 -2.79319 D24 1.26601 0.00005 0.00018 0.00009 0.00027 1.26628 D25 -2.98342 -0.00001 -0.00002 0.00009 0.00007 -2.98335 D26 1.33452 0.00002 -0.00000 0.00014 0.00013 1.33465 D27 -0.88932 0.00001 0.00011 0.00015 0.00026 -0.88907 D28 1.30011 -0.00002 -0.00005 0.00005 -0.00000 1.30010 D29 -0.66514 0.00001 -0.00003 0.00009 0.00006 -0.66509 D30 -2.88898 -0.00001 0.00008 0.00010 0.00019 -2.88880 D31 2.43286 0.00002 -0.00001 0.00020 0.00019 2.43306 D32 -1.82282 0.00002 -0.00003 0.00023 0.00020 -1.82262 D33 0.21088 0.00001 0.00010 0.00018 0.00027 0.21115 D34 0.48344 -0.00002 0.00047 -0.00031 0.00016 0.48360 D35 -3.03093 -0.00002 0.00119 0.00005 0.00123 -3.02969 D36 2.55156 -0.00003 0.00029 -0.00028 0.00001 2.55157 D37 -0.96280 -0.00002 0.00100 0.00008 0.00108 -0.96172 D38 -1.52713 -0.00001 0.00049 -0.00026 0.00022 -1.52691 D39 1.24169 0.00000 0.00120 0.00009 0.00129 1.24298 D40 -0.61516 0.00001 -0.00006 -0.00013 -0.00019 -0.61535 D41 -2.72329 0.00005 0.00012 -0.00012 0.00000 -2.72329 D42 1.41003 0.00004 -0.00001 -0.00014 -0.00015 1.40988 D43 -2.76821 -0.00003 0.00023 -0.00013 0.00010 -2.76811 D44 1.40685 0.00001 0.00041 -0.00012 0.00029 1.40714 D45 -0.74302 -0.00000 0.00028 -0.00014 0.00014 -0.74288 D46 1.41692 -0.00009 0.00001 -0.00011 -0.00010 1.41682 D47 -0.69121 -0.00005 0.00019 -0.00010 0.00009 -0.69112 D48 -2.84108 -0.00006 0.00006 -0.00012 -0.00006 -2.84114 D49 -0.26049 0.00002 0.00034 0.00022 0.00056 -0.25993 D50 2.83236 0.00004 0.00051 0.00034 0.00085 2.83321 D51 -3.10354 -0.00002 -0.00022 -0.00008 -0.00031 -3.10385 D52 -0.01069 -0.00000 -0.00005 0.00004 -0.00002 -0.01070 D53 -2.82635 0.00003 -0.00061 -0.00029 -0.00089 -2.82724 D54 0.34770 0.00001 -0.00067 -0.00036 -0.00103 0.34667 D55 -0.01678 0.00001 0.00006 0.00003 0.00009 -0.01670 D56 -3.12593 -0.00001 -0.00000 -0.00004 -0.00004 -3.12597 D57 0.03364 -0.00000 0.00002 -0.00009 -0.00006 0.03357 D58 -2.94845 -0.00004 -0.00085 0.00018 -0.00067 -2.94912 D59 3.12567 0.00002 0.00019 0.00004 0.00023 3.12591 D60 0.14358 -0.00002 -0.00067 0.00031 -0.00037 0.14321 D61 2.95899 0.00001 0.00008 0.00004 0.00012 2.95910 D62 -0.04347 0.00001 0.00002 0.00010 0.00012 -0.04335 D63 -0.39042 -0.00001 0.00108 -0.00029 0.00079 -0.38963 D64 2.89031 -0.00001 0.00101 -0.00022 0.00079 2.89110 D65 0.96266 -0.00000 -0.00006 -0.00025 -0.00031 0.96235 D66 -2.27367 0.00004 0.00006 -0.00006 -0.00000 -2.27367 D67 -1.95522 -0.00001 -0.00117 0.00010 -0.00106 -1.95628 D68 1.09164 0.00004 -0.00105 0.00029 -0.00076 1.09089 D69 -1.95783 -0.00002 -0.00012 -0.00045 -0.00057 -1.95840 D70 -0.00684 -0.00001 -0.00004 -0.00036 -0.00040 -0.00724 D71 1.98849 -0.00003 -0.00019 -0.00042 -0.00061 1.98788 D72 1.35808 0.00002 -0.00132 -0.00006 -0.00137 1.35670 D73 -2.97412 0.00002 -0.00124 0.00003 -0.00121 -2.97533 D74 -0.97879 0.00001 -0.00139 -0.00003 -0.00142 -0.98020 D75 -0.03527 0.00001 -0.00005 0.00009 0.00004 -0.03522 D76 -3.13877 0.00000 -0.00005 0.00007 0.00002 -3.13875 D77 2.95399 0.00001 0.00003 0.00002 0.00005 2.95405 D78 -0.14951 0.00001 0.00003 0.00001 0.00003 -0.14948 D79 0.03734 -0.00001 -0.00005 -0.00008 -0.00013 0.03722 D80 -3.13665 0.00001 0.00001 -0.00001 -0.00000 -3.13665 D81 -2.98230 -0.00003 -0.00011 -0.00004 -0.00015 -2.98245 D82 0.12690 -0.00001 -0.00006 0.00003 -0.00003 0.12687 D83 -3.05195 -0.00000 -0.00007 -0.00020 -0.00027 -3.05222 D84 0.08824 -0.00000 0.00003 -0.00003 0.00000 0.08824 D85 0.12398 -0.00001 -0.00007 -0.00022 -0.00029 0.12368 D86 -3.01902 -0.00001 0.00003 -0.00005 -0.00002 -3.01904 D87 -3.09350 0.00000 -0.00012 -0.00005 -0.00016 -3.09366 D88 0.01985 -0.00000 -0.00006 0.00004 -0.00003 0.01982 D89 0.04661 0.00000 -0.00001 0.00013 0.00012 0.04673 D90 -3.12322 -0.00000 0.00005 0.00021 0.00026 -3.12297 D91 -2.99602 -0.00001 -0.00092 -0.00003 -0.00095 -2.99697 D92 -0.47630 0.00003 0.00089 0.00148 0.00237 -0.47394 D93 0.17262 -0.00001 -0.00097 -0.00011 -0.00108 0.17154 D94 2.69234 0.00004 0.00083 0.00140 0.00223 2.69457 D95 -0.06213 0.00000 0.00003 -0.00000 0.00003 -0.06210 D96 3.05053 0.00000 0.00009 0.00008 0.00017 3.05071 D97 3.09220 0.00002 0.00010 0.00005 0.00014 3.09234 D98 -0.01043 -0.00000 0.00002 -0.00003 -0.00001 -0.01044 D99 0.77200 -0.00003 0.00010 0.00000 0.00011 0.77210 D100 2.89348 -0.00004 0.00012 -0.00000 0.00012 2.89359 D101 -1.24312 -0.00004 0.00005 -0.00004 0.00000 -1.24312 D102 -1.19006 0.00001 0.00010 0.00003 0.00013 -1.18993 D103 0.93142 0.00001 0.00012 0.00002 0.00014 0.93156 D104 3.07801 0.00001 0.00005 -0.00002 0.00003 3.07803 D105 2.97735 0.00002 0.00040 -0.00002 0.00037 2.97772 D106 -1.18436 0.00001 0.00041 -0.00003 0.00038 -1.18397 D107 0.96223 0.00001 0.00034 -0.00007 0.00027 0.96250 D108 -2.70382 0.00005 0.00039 -0.00025 0.00014 -2.70368 D109 -0.61307 0.00005 0.00056 -0.00020 0.00035 -0.61271 D110 1.50173 0.00004 0.00028 -0.00018 0.00010 1.50183 D111 2.67761 0.00001 -0.00029 0.00099 0.00070 2.67831 D112 0.32081 0.00006 -0.00040 0.00095 0.00055 0.32137 D113 -1.56107 0.00003 -0.00024 0.00092 0.00068 -1.56039 D114 0.36973 0.00001 -0.00075 0.00017 -0.00058 0.36915 D115 2.43960 0.00000 -0.00055 0.00018 -0.00037 2.43924 D116 -1.82275 0.00001 -0.00058 0.00020 -0.00038 -1.82313 D117 -3.03781 0.00001 -0.00076 0.00028 -0.00048 -3.03829 D118 -0.96794 0.00000 -0.00055 0.00028 -0.00027 -0.96821 D119 1.05289 0.00001 -0.00059 0.00031 -0.00028 1.05261 D120 -2.55444 -0.00001 0.00027 0.00010 0.00037 -2.55407 D121 -0.51322 -0.00000 0.00018 0.00021 0.00039 -0.51283 D122 1.53717 0.00000 0.00042 0.00021 0.00063 1.53780 D123 -0.52144 -0.00000 0.00052 0.00017 0.00069 -0.52075 D124 1.51977 0.00000 0.00042 0.00029 0.00071 1.52048 D125 -2.71302 0.00001 0.00067 0.00028 0.00095 -2.71207 D126 1.51123 -0.00000 0.00046 0.00018 0.00064 1.51187 D127 -2.73073 0.00000 0.00037 0.00029 0.00066 -2.73008 D128 -0.68034 0.00001 0.00061 0.00028 0.00090 -0.67944 D129 -2.97466 0.00001 0.00111 0.00002 0.00113 -2.97353 D130 -0.90554 0.00000 0.00098 0.00009 0.00107 -0.90447 D131 1.14964 0.00000 0.00119 0.00006 0.00125 1.15090 D132 0.42696 0.00001 0.00110 -0.00007 0.00104 0.42799 D133 2.49608 0.00000 0.00098 -0.00000 0.00098 2.49706 D134 -1.73193 0.00000 0.00119 -0.00003 0.00116 -1.73077 D135 -3.02753 0.00001 -0.00001 -0.00018 -0.00019 -3.02772 D136 -1.00683 0.00002 0.00008 -0.00011 -0.00003 -1.00686 D137 1.03566 0.00002 -0.00001 -0.00018 -0.00019 1.03547 D138 0.20289 -0.00002 -0.00013 -0.00035 -0.00047 0.20242 D139 2.22359 -0.00002 -0.00003 -0.00028 -0.00032 2.22328 D140 -2.01710 -0.00001 -0.00012 -0.00035 -0.00048 -2.01758 D141 -1.37142 -0.00001 -0.00042 0.00041 -0.00002 -1.37143 D142 0.60479 -0.00003 -0.00046 0.00036 -0.00009 0.60470 D143 2.99424 0.00001 -0.00044 0.00036 -0.00008 2.99416 D144 1.22082 -0.00001 -0.00085 -0.00054 -0.00140 1.21943 D145 -2.98638 -0.00001 -0.00083 -0.00053 -0.00136 -2.98774 D146 -0.89355 -0.00001 -0.00090 -0.00055 -0.00145 -0.89500 D147 0.83665 -0.00001 -0.00005 -0.00054 -0.00059 0.83606 D148 2.92710 0.00000 0.00004 -0.00053 -0.00048 2.92661 D149 -1.28232 0.00000 0.00001 -0.00054 -0.00052 -1.28285 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009948 0.001800 NO RMS Displacement 0.001836 0.001200 NO Predicted change in Energy=-4.990038D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:47:30 2025, MaxMem= 4026531840 cpu: 1.4 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.082146 14.152174 -1.567449 2 8 0 21.019079 13.882880 -2.690385 3 8 0 20.157843 13.493997 -0.196134 4 8 0 20.056892 15.798371 -1.226073 5 6 0 20.751845 16.755983 -2.030902 6 1 0 20.677393 16.492985 -3.090626 7 1 0 21.813791 16.767547 -1.757960 8 6 0 20.209197 18.159470 -1.790024 9 1 0 20.835234 18.855947 -2.364783 10 8 0 18.825707 18.289249 -2.280072 11 6 0 18.073045 19.101687 -1.410506 12 1 0 17.422161 19.764155 -1.984174 13 7 0 17.164195 18.208935 -0.590020 14 6 0 17.504158 16.922989 -0.319047 15 1 0 18.290115 16.395359 -0.843637 16 7 0 16.807205 16.423225 0.689442 17 6 0 15.930502 17.420595 1.077423 18 6 0 14.820806 17.384517 1.967314 19 8 0 14.350322 16.426265 2.589938 20 7 0 14.218519 18.663144 2.046639 21 1 0 13.469076 18.732483 2.726719 22 6 0 14.576171 19.762393 1.291296 23 7 0 13.917744 20.930497 1.548642 24 1 0 14.110795 21.675050 0.892038 25 1 0 12.980407 20.909466 1.924876 26 7 0 15.522856 19.739888 0.378349 27 6 0 16.167721 18.555178 0.300765 28 6 0 20.083615 18.619743 -0.335587 29 1 0 19.597251 17.818821 0.216434 30 6 0 19.072530 19.770448 -0.470301 31 1 0 18.649897 20.087806 0.484275 32 1 0 19.531662 20.634445 -0.964734 33 8 0 21.288865 18.906896 0.308506 34 78 0 17.444759 14.617685 1.444833 35 7 0 19.363029 15.324830 1.790578 36 7 0 15.434133 13.980122 1.266874 37 7 0 18.332285 12.741421 1.701421 38 1 0 17.730858 11.940142 1.511846 39 1 0 19.068565 12.797263 0.942417 40 1 0 18.785229 12.576857 2.601586 41 1 0 15.222755 13.083151 1.703369 42 1 0 14.883788 14.710607 1.750936 43 1 0 15.134375 13.932285 0.292040 44 1 0 19.528174 16.367005 1.874157 45 1 0 19.704775 14.962618 2.683267 46 1 0 19.961830 14.926099 1.045777 47 15 0 21.229727 18.756223 2.002432 48 8 0 22.608199 18.445354 2.463593 49 8 0 20.005253 17.907101 2.319084 50 8 0 20.766221 20.286415 2.403463 51 6 0 21.771358 21.297802 2.391420 52 1 0 22.094083 21.521425 1.365564 53 1 0 21.327041 22.196819 2.830362 54 1 0 22.643880 20.990485 2.976051 55 8 0 18.500055 13.941161 -2.018799 56 6 0 18.147408 14.300870 -3.356932 57 1 0 18.860211 13.880816 -4.072538 58 1 0 17.148679 13.896562 -3.547702 59 1 0 18.118483 15.392809 -3.476085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021618 0.0939624 0.0686605 Leave Link 202 at Mon Dec 8 20:47:30 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.8470466068 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:47:30 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= 19306 NPrTT= 120500 LenC2= 16233 LenP2D= 54275. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:47:31 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:47:31 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000333 -0.000231 0.000073 Rot= 1.000000 -0.000005 -0.000007 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 Mon Dec 8 20:47:31 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52033577255 DIIS: error= 8.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52033577255 IErMin= 1 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.266 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=6.29D-04 OVMax= 6.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.96D-06 CP: 1.00D+00 E= -2465.52034887619 Delta-E= -0.000013103636 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034887619 IErMin= 2 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 7.84D-06 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= 0.141 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=7.26D-05 DE=-1.31D-05 OVMax= 8.57D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.07D+00 E= -2465.52034892248 Delta-E= -0.000000046289 Rises=F Damp=F DIIS: error= 8.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034892248 IErMin= 2 ErrMin= 7.45D-06 ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.617D+00 0.425D+00 Coeff: -0.427D-01 0.617D+00 0.425D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=5.43D-05 DE=-4.63D-08 OVMax= 4.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 1.00D+00 1.08D+00 4.99D-01 E= -2465.52034902318 Delta-E= -0.000000100702 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034902318 IErMin= 4 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.161D+00 0.224D+00 0.627D+00 Coeff: -0.120D-01 0.161D+00 0.224D+00 0.627D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.79D-05 DE=-1.01D-07 OVMax= 2.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.08D+00 5.82D-01 6.85D-01 E= -2465.52034902889 Delta-E= -0.000000005709 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034902889 IErMin= 5 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 9.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.491D-01 0.105D+00 0.394D+00 0.456D+00 Coeff: -0.394D-02 0.491D-01 0.105D+00 0.394D+00 0.456D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.21D-08 MaxDP=8.11D-06 DE=-5.71D-09 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.08D+00 5.79D-01 7.78D-01 5.48D-01 E= -2465.52034903016 Delta-E= -0.000000001271 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034903016 IErMin= 6 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03 0.131D-02 0.247D-01 0.132D+00 0.265D+00 0.578D+00 Coeff: -0.352D-03 0.131D-02 0.247D-01 0.132D+00 0.265D+00 0.578D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=1.97D-06 DE=-1.27D-09 OVMax= 4.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.08D+00 5.84D-01 7.81D-01 6.34D-01 CP: 5.92D-01 E= -2465.52034903036 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52034903036 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.513D-02 0.329D-02 0.372D-01 0.114D+00 0.364D+00 Coeff-Com: 0.486D+00 Coeff: 0.222D-03-0.513D-02 0.329D-02 0.372D-01 0.114D+00 0.364D+00 Coeff: 0.486D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.87D-07 DE=-2.02D-10 OVMax= 1.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.88D-09 CP: 1.00D+00 1.08D+00 5.85D-01 7.85D-01 6.29D-01 CP: 6.86D-01 6.00D-01 E= -2465.52034903038 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2465.52034903038 IErMin= 8 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.305D-02-0.129D-03 0.104D-01 0.425D-01 0.156D+00 Coeff-Com: 0.271D+00 0.523D+00 Coeff: 0.152D-03-0.305D-02-0.129D-03 0.104D-01 0.425D-01 0.156D+00 Coeff: 0.271D+00 0.523D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.98D-07 DE=-1.82D-11 OVMax= 3.57D-07 SCF Done: E(RB3LYP) = -2465.52034903 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0386 KE= 2.373858395571D+03 PE=-1.563327973200D+04 EE= 5.862053940793D+03 Leave Link 502 at Mon Dec 8 20:47:56 2025, MaxMem= 4026531840 cpu: 599.0 elap: 25.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:47:56 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= 19306 NPrTT= 120500 LenC2= 16233 LenP2D= 54275. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:47:57 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:47:57 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:48:07 2025, MaxMem= 4026531840 cpu: 252.1 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35655335D+00 2.99132673D-03 4.88117719D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006109 -0.000012433 -0.000020509 2 8 -0.000006319 0.000005025 0.000003937 3 8 0.000013140 0.000000018 0.000029074 4 8 0.000004920 0.000018511 0.000003874 5 6 -0.000011267 -0.000011159 -0.000007752 6 1 0.000002761 0.000002025 -0.000002392 7 1 0.000000961 -0.000009126 0.000001660 8 6 -0.000018609 0.000025159 0.000003569 9 1 0.000000895 -0.000003426 -0.000005803 10 8 0.000017319 0.000031531 0.000037790 11 6 0.000028194 -0.000023749 -0.000059080 12 1 -0.000002080 0.000000386 0.000002725 13 7 -0.000012528 0.000006119 0.000042630 14 6 0.000030934 0.000017309 -0.000004908 15 1 -0.000001308 -0.000007061 0.000000712 16 7 -0.000047059 -0.000000266 -0.000010271 17 6 0.000019217 -0.000009494 0.000013136 18 6 -0.000009185 0.000008972 -0.000003911 19 8 -0.000002880 0.000023236 0.000007492 20 7 -0.000004752 -0.000006779 -0.000001893 21 1 -0.000005525 -0.000005833 -0.000005133 22 6 -0.000007422 0.000016347 0.000017399 23 7 -0.000003344 -0.000011912 -0.000051156 24 1 -0.000003808 -0.000001391 0.000000991 25 1 0.000016512 0.000001169 0.000028430 26 7 0.000009344 0.000002086 0.000008716 27 6 -0.000010031 -0.000016030 -0.000012723 28 6 0.000022699 -0.000021916 0.000065937 29 1 -0.000008804 -0.000005279 -0.000001311 30 6 -0.000024764 0.000021093 -0.000052802 31 1 -0.000001107 -0.000008495 0.000001328 32 1 0.000001315 0.000000823 0.000004085 33 8 0.000018636 0.000004718 -0.000026745 34 78 -0.000002444 -0.000004535 0.000003369 35 7 0.000005332 0.000009660 -0.000016285 36 7 0.000016602 -0.000009539 0.000002774 37 7 -0.000021599 -0.000000838 0.000028622 38 1 0.000000040 0.000000744 0.000005695 39 1 0.000016718 0.000007617 -0.000022985 40 1 0.000000007 -0.000004222 -0.000000846 41 1 -0.000001984 0.000001948 -0.000000108 42 1 -0.000000504 -0.000007611 -0.000005824 43 1 0.000006155 -0.000000913 -0.000003593 44 1 -0.000000380 -0.000020239 0.000006022 45 1 -0.000002134 -0.000000952 -0.000000024 46 1 0.000010339 0.000015394 -0.000002589 47 15 -0.000057910 -0.000019885 0.000009236 48 8 0.000005062 0.000002765 0.000001936 49 8 0.000040820 -0.000009731 -0.000012177 50 8 -0.000017214 0.000010824 0.000001307 51 6 0.000018289 -0.000001940 0.000003427 52 1 0.000003799 -0.000000278 0.000002345 53 1 -0.000003664 -0.000000405 -0.000004720 54 1 -0.000002586 0.000001823 -0.000001654 55 8 -0.000016855 0.000002618 0.000009413 56 6 0.000002698 0.000000056 -0.000014581 57 1 -0.000000491 -0.000000668 0.000001008 58 1 0.000000486 -0.000001209 0.000001554 59 1 0.000001471 -0.000000663 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065937 RMS 0.000015983 Leave Link 716 at Mon Dec 8 20:48:07 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 0.000084200 RMS 0.000016542 Search for a local minimum. Step number 136 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16542D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= -8.45D-07 DEPred=-4.99D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.38D-03 DXMaxT set to 1.68D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 0 ITU= -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 Eigenvalues --- 0.00111 0.00179 0.00183 0.00254 0.00333 Eigenvalues --- 0.00376 0.00436 0.00634 0.00779 0.00824 Eigenvalues --- 0.00934 0.01126 0.01360 0.01405 0.01583 Eigenvalues --- 0.01647 0.01703 0.01834 0.01918 0.02048 Eigenvalues --- 0.02197 0.02366 0.02504 0.02568 0.02769 Eigenvalues --- 0.03040 0.03255 0.03377 0.03473 0.03582 Eigenvalues --- 0.03808 0.03846 0.04034 0.04102 0.04456 Eigenvalues --- 0.04738 0.04935 0.05175 0.05446 0.05704 Eigenvalues --- 0.05861 0.06112 0.06233 0.06483 0.06531 Eigenvalues --- 0.07105 0.07451 0.07880 0.08712 0.09126 Eigenvalues --- 0.09880 0.09928 0.10258 0.10279 0.10469 Eigenvalues --- 0.11024 0.11595 0.11824 0.12065 0.12338 Eigenvalues --- 0.12632 0.12917 0.14249 0.14469 0.14916 Eigenvalues --- 0.14949 0.15260 0.15387 0.15702 0.15757 Eigenvalues --- 0.15777 0.15912 0.15952 0.15983 0.16031 Eigenvalues --- 0.16065 0.16090 0.16214 0.16488 0.16547 Eigenvalues --- 0.16606 0.16699 0.16901 0.17259 0.17708 Eigenvalues --- 0.18432 0.19046 0.19756 0.19785 0.20977 Eigenvalues --- 0.21280 0.21813 0.22494 0.22724 0.23493 Eigenvalues --- 0.23922 0.24500 0.24503 0.24787 0.24868 Eigenvalues --- 0.24996 0.25319 0.25812 0.26463 0.27204 Eigenvalues --- 0.27632 0.28155 0.28904 0.29647 0.30598 Eigenvalues --- 0.31333 0.32404 0.33244 0.33657 0.33743 Eigenvalues --- 0.34185 0.34230 0.34322 0.34332 0.34357 Eigenvalues --- 0.34447 0.34471 0.34512 0.34618 0.34657 Eigenvalues --- 0.34772 0.35191 0.35622 0.35805 0.35965 Eigenvalues --- 0.36506 0.36949 0.37090 0.39420 0.40289 Eigenvalues --- 0.40975 0.42123 0.42770 0.42844 0.43250 Eigenvalues --- 0.43403 0.43439 0.43523 0.43714 0.43954 Eigenvalues --- 0.44164 0.44301 0.44521 0.45767 0.46093 Eigenvalues --- 0.47264 0.48471 0.49742 0.50030 0.51763 Eigenvalues --- 0.53178 0.55415 0.57280 0.59523 0.62833 Eigenvalues --- 0.65504 0.66145 0.67070 0.67883 0.73266 Eigenvalues --- 0.79959 0.92041 1.22010 1.36702 5.59799 Eigenvalues --- 12.08324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.92058858D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.45D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3306362340D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.05D-09 Info= 0 Equed=N FErr= 2.91D-10 BErr= 7.64D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.17D-09 Info= 0 Equed=N FErr= 2.10D-10 BErr= 6.36D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.54D-09 Info= 0 Equed=N FErr= 1.31D-10 BErr= 8.20D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.33D-09 Info= 0 Equed=N FErr= 1.13D-10 BErr= 6.03D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.70D-08 Info= 0 Equed=N FErr= 2.08D-11 BErr= 4.02D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.89D-07 Info= 0 Equed=N FErr= 1.83D-12 BErr= 1.02D-16 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59101 -0.23892 -1.12311 0.84126 -0.07024 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102621 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000057 ITry= 1 IFail=0 DXMaxC= 5.41D-03 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81014 -0.00001 0.00002 -0.00001 0.00001 2.81014 R2 2.87799 0.00003 0.00001 0.00000 0.00001 2.87800 R3 3.17740 0.00000 -0.00018 0.00014 -0.00004 3.17736 R4 3.13447 0.00001 0.00026 -0.00010 0.00016 3.13463 R5 2.70418 0.00000 0.00009 -0.00006 0.00003 2.70421 R6 2.06813 0.00000 -0.00004 0.00002 -0.00002 2.06811 R7 2.07213 0.00000 0.00003 -0.00001 0.00002 2.07215 R8 2.87975 -0.00000 0.00004 0.00002 0.00007 2.87982 R9 2.07642 0.00000 -0.00000 0.00000 -0.00000 2.07642 R10 2.78440 -0.00004 -0.00020 0.00008 -0.00013 2.78428 R11 2.89258 -0.00001 -0.00001 0.00002 0.00001 2.89259 R12 2.66089 -0.00005 0.00005 -0.00011 -0.00006 2.66084 R13 2.06284 0.00000 -0.00001 0.00001 -0.00001 2.06283 R14 2.86355 0.00002 -0.00010 0.00013 0.00003 2.86358 R15 2.88466 -0.00001 -0.00008 0.00002 -0.00006 2.88461 R16 2.56520 -0.00002 -0.00000 -0.00002 -0.00003 2.56517 R17 2.60915 -0.00001 0.00000 -0.00001 -0.00000 2.60915 R18 2.04520 0.00000 -0.00004 0.00001 -0.00003 2.04517 R19 2.50170 -0.00000 0.00004 -0.00001 0.00003 2.50173 R20 2.61431 0.00002 -0.00000 -0.00000 -0.00000 2.61430 R21 3.88984 0.00002 0.00013 -0.00004 0.00009 3.88993 R22 2.68888 0.00002 -0.00000 -0.00000 -0.00001 2.68888 R23 2.63666 0.00002 0.00001 0.00000 0.00002 2.63667 R24 2.33537 -0.00001 -0.00002 0.00002 -0.00001 2.33537 R25 2.67510 -0.00001 0.00007 -0.00004 0.00003 2.67512 R26 1.91692 0.00000 -0.00000 -0.00000 -0.00000 1.91691 R27 2.60947 -0.00000 -0.00005 0.00004 -0.00001 2.60945 R28 2.58017 -0.00002 -0.00022 0.00002 -0.00020 2.57997 R29 2.48568 -0.00001 0.00006 -0.00001 0.00004 2.48573 R30 1.91111 -0.00000 -0.00006 0.00000 -0.00005 1.91106 R31 1.90909 -0.00000 -0.00007 0.00000 -0.00007 1.90902 R32 2.55317 -0.00000 -0.00008 0.00003 -0.00005 2.55311 R33 2.05516 0.00001 0.00002 -0.00000 0.00001 2.05517 R34 2.90586 0.00004 0.00020 0.00000 0.00020 2.90605 R35 2.63882 -0.00001 0.00004 -0.00002 0.00002 2.63884 R36 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R37 2.07161 -0.00000 -0.00001 -0.00000 -0.00001 2.07160 R38 3.21564 0.00000 -0.00032 0.00013 -0.00019 3.21545 R39 3.91832 0.00001 0.00005 -0.00002 0.00003 3.91835 R40 4.00014 -0.00001 -0.00009 0.00000 -0.00009 4.00005 R41 3.95215 -0.00000 0.00003 -0.00001 0.00002 3.95217 R42 2.00024 -0.00002 -0.00007 0.00000 -0.00006 2.00018 R43 1.93167 -0.00000 -0.00002 0.00001 -0.00001 1.93166 R44 1.95683 0.00000 0.00000 -0.00002 -0.00002 1.95681 R45 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 R46 1.95548 -0.00001 -0.00003 0.00002 -0.00002 1.95547 R47 1.92941 0.00000 0.00000 0.00000 0.00000 1.92942 R48 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 R49 2.00107 0.00003 0.00006 -0.00001 0.00005 2.00112 R50 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 R51 2.80896 0.00000 -0.00002 0.00000 -0.00001 2.80895 R52 2.87873 -0.00003 -0.00002 -0.00002 -0.00004 2.87868 R53 3.11498 0.00001 0.00023 -0.00004 0.00019 3.11517 R54 2.69466 0.00001 -0.00004 0.00004 0.00000 2.69467 R55 2.07573 -0.00000 0.00001 -0.00000 0.00000 2.07573 R56 2.06864 -0.00000 0.00002 -0.00001 0.00001 2.06865 R57 2.06796 -0.00000 0.00001 -0.00001 -0.00000 2.06796 R58 2.70195 0.00001 0.00005 0.00000 0.00005 2.70200 R59 2.06718 -0.00000 -0.00002 0.00001 -0.00002 2.06716 R60 2.06778 -0.00000 0.00000 -0.00000 0.00000 2.06778 R61 2.07643 -0.00000 0.00001 -0.00001 0.00000 2.07644 A1 2.17775 0.00000 0.00002 0.00002 0.00005 2.17779 A2 1.91780 0.00000 0.00006 -0.00003 0.00003 1.91783 A3 1.95243 0.00000 -0.00015 0.00004 -0.00011 1.95232 A4 1.81424 -0.00002 0.00001 -0.00008 -0.00007 1.81418 A5 1.81053 0.00002 0.00007 0.00003 0.00010 1.81063 A6 1.73703 -0.00000 -0.00002 0.00001 -0.00001 1.73703 A7 2.13376 0.00007 0.00008 0.00003 0.00011 2.13387 A8 1.92917 0.00004 -0.00006 0.00004 -0.00001 1.92916 A9 1.91494 0.00001 -0.00016 0.00004 -0.00012 1.91482 A10 1.93316 -0.00008 0.00003 0.00000 0.00003 1.93319 A11 1.88541 -0.00001 0.00007 -0.00004 0.00003 1.88544 A12 1.92853 0.00002 0.00021 -0.00011 0.00010 1.92864 A13 1.87109 0.00003 -0.00010 0.00006 -0.00004 1.87106 A14 1.87361 0.00002 -0.00006 0.00002 -0.00004 1.87357 A15 1.94218 -0.00002 -0.00001 -0.00006 -0.00008 1.94210 A16 2.04468 -0.00003 -0.00009 0.00011 0.00002 2.04470 A17 1.88091 0.00000 -0.00001 -0.00001 -0.00001 1.88090 A18 1.93175 0.00001 0.00013 -0.00005 0.00009 1.93184 A19 1.78493 0.00001 0.00005 -0.00002 0.00003 1.78496 A20 1.92551 0.00001 0.00009 -0.00001 0.00007 1.92559 A21 1.92233 0.00000 -0.00015 0.00011 -0.00004 1.92228 A22 1.89130 -0.00002 0.00014 -0.00001 0.00013 1.89143 A23 1.85788 0.00001 -0.00009 0.00002 -0.00007 1.85781 A24 1.85925 0.00002 0.00001 -0.00002 -0.00001 1.85924 A25 2.03557 0.00000 0.00008 -0.00001 0.00007 2.03564 A26 1.89369 -0.00002 0.00001 -0.00008 -0.00007 1.89362 A27 2.11296 -0.00006 0.00013 -0.00008 0.00005 2.11301 A28 2.25810 0.00006 -0.00002 0.00009 0.00008 2.25817 A29 1.86453 0.00000 0.00001 0.00000 0.00001 1.86454 A30 2.14952 0.00000 0.00004 0.00000 0.00004 2.14956 A31 1.95826 0.00001 -0.00001 -0.00000 -0.00001 1.95825 A32 2.17429 -0.00001 -0.00003 -0.00000 -0.00003 2.17427 A33 1.84950 -0.00000 0.00001 0.00001 0.00001 1.84951 A34 2.03491 -0.00008 -0.00008 0.00006 -0.00001 2.03490 A35 2.38290 0.00008 0.00001 -0.00009 -0.00008 2.38282 A36 2.28015 0.00004 0.00009 -0.00002 0.00008 2.28022 A37 1.89905 -0.00002 -0.00000 -0.00001 -0.00002 1.89904 A38 2.09594 -0.00002 -0.00010 0.00003 -0.00007 2.09587 A39 2.25448 0.00002 0.00008 -0.00003 0.00005 2.25453 A40 1.92192 0.00001 0.00003 0.00001 0.00004 1.92196 A41 2.10617 -0.00003 -0.00011 0.00002 -0.00009 2.10608 A42 1.99725 -0.00001 -0.00010 0.00000 -0.00010 1.99715 A43 2.18729 0.00000 0.00003 -0.00002 0.00001 2.18730 A44 2.09864 0.00000 0.00008 0.00002 0.00010 2.09874 A45 2.04097 0.00001 0.00012 0.00000 0.00012 2.04109 A46 2.15609 -0.00000 -0.00005 0.00001 -0.00004 2.15605 A47 2.08579 -0.00001 -0.00006 -0.00001 -0.00007 2.08571 A48 1.99921 0.00001 0.00050 -0.00000 0.00050 1.99971 A49 2.09418 0.00000 0.00060 -0.00006 0.00054 2.09473 A50 2.01999 0.00000 0.00058 -0.00002 0.00055 2.02054 A51 1.98054 0.00001 -0.00001 0.00001 0.00000 1.98054 A52 1.85241 0.00001 0.00001 0.00000 0.00001 1.85243 A53 2.21607 -0.00001 -0.00011 0.00005 -0.00007 2.21600 A54 2.21420 0.00001 0.00011 -0.00005 0.00006 2.21426 A55 1.87291 -0.00001 0.00003 -0.00000 0.00003 1.87294 A56 1.76779 -0.00002 -0.00005 -0.00005 -0.00010 1.76769 A57 2.01451 0.00001 0.00018 -0.00012 0.00006 2.01457 A58 1.87708 0.00000 -0.00003 0.00003 0.00000 1.87708 A59 1.87896 -0.00000 0.00006 0.00000 0.00007 1.87903 A60 2.04209 0.00002 -0.00019 0.00014 -0.00006 2.04204 A61 1.72808 -0.00001 -0.00003 0.00000 -0.00003 1.72806 A62 1.99616 0.00000 0.00006 -0.00004 0.00001 1.99618 A63 1.91954 0.00001 0.00009 0.00000 0.00009 1.91963 A64 1.97762 -0.00001 -0.00013 0.00003 -0.00010 1.97752 A65 1.93254 0.00001 0.00001 -0.00001 0.00001 1.93255 A66 1.90453 -0.00000 0.00000 0.00001 0.00002 1.90455 A67 1.99430 -0.00007 -0.00012 0.00005 -0.00007 1.99423 A68 1.61941 -0.00002 -0.00008 0.00007 -0.00001 1.61939 A69 1.50990 0.00004 0.00012 -0.00006 0.00006 1.50996 A70 1.46349 0.00001 0.00001 -0.00002 -0.00001 1.46348 A71 1.71448 -0.00003 -0.00010 0.00002 -0.00008 1.71440 A72 2.08667 0.00000 0.00003 -0.00003 0.00000 2.08667 A73 1.91142 -0.00001 -0.00001 -0.00002 -0.00003 1.91139 A74 1.85847 0.00002 -0.00004 0.00007 0.00003 1.85851 A75 1.80058 -0.00000 0.00005 -0.00001 0.00003 1.80061 A76 1.92378 -0.00001 0.00001 0.00000 0.00001 1.92379 A77 1.87377 -0.00000 -0.00006 -0.00001 -0.00006 1.87371 A78 2.01071 0.00000 0.00001 0.00000 0.00001 2.01072 A79 1.82680 0.00001 0.00009 -0.00000 0.00008 1.82689 A80 1.95331 -0.00001 -0.00010 -0.00000 -0.00010 1.95320 A81 1.88649 -0.00001 -0.00010 0.00004 -0.00006 1.88643 A82 1.88245 0.00000 0.00003 -0.00001 0.00002 1.88247 A83 1.90029 -0.00000 0.00008 -0.00002 0.00005 1.90034 A84 2.01737 -0.00000 0.00009 -0.00005 0.00004 2.01741 A85 1.73131 -0.00001 -0.00007 -0.00004 -0.00011 1.73119 A86 2.02752 0.00001 -0.00002 0.00007 0.00005 2.02757 A87 1.89473 0.00000 0.00012 -0.00004 0.00009 1.89481 A88 1.87435 -0.00001 -0.00005 0.00001 -0.00004 1.87431 A89 1.90918 0.00000 -0.00007 0.00004 -0.00002 1.90916 A90 1.87039 -0.00000 0.00002 -0.00002 0.00000 1.87039 A91 1.85898 -0.00001 0.00007 -0.00003 0.00003 1.85901 A92 1.74138 0.00000 -0.00012 0.00006 -0.00006 1.74133 A93 2.17045 -0.00001 0.00001 -0.00000 0.00001 2.17046 A94 1.95997 -0.00001 0.00002 -0.00004 -0.00002 1.95995 A95 1.81403 0.00004 -0.00003 0.00005 0.00002 1.81406 A96 2.04672 -0.00003 -0.00014 -0.00001 -0.00015 2.04657 A97 1.93840 0.00000 0.00005 -0.00000 0.00005 1.93845 A98 1.86816 -0.00000 0.00001 -0.00003 -0.00002 1.86815 A99 1.93727 0.00000 0.00006 -0.00002 0.00004 1.93731 A100 1.90344 -0.00000 -0.00001 -0.00001 -0.00002 1.90342 A101 1.89849 -0.00000 -0.00002 -0.00001 -0.00003 1.89846 A102 1.91775 0.00000 -0.00009 0.00007 -0.00002 1.91773 A103 2.04644 -0.00001 -0.00018 0.00005 -0.00013 2.04631 A104 1.93362 0.00000 -0.00000 -0.00001 -0.00001 1.93361 A105 1.87059 -0.00000 0.00001 -0.00003 -0.00002 1.87057 A106 1.93691 -0.00000 -0.00001 0.00000 -0.00000 1.93691 A107 1.91645 0.00000 0.00006 -0.00001 0.00005 1.91650 A108 1.90478 0.00000 -0.00004 0.00002 -0.00002 1.90477 A109 1.90102 0.00000 -0.00002 0.00002 -0.00000 1.90102 A110 3.22438 0.00001 0.00002 -0.00004 -0.00003 3.22436 A111 3.17797 -0.00002 -0.00010 0.00000 -0.00010 3.17788 A112 2.88166 -0.00000 0.00013 -0.00003 0.00010 2.88176 A113 3.05305 0.00001 0.00018 -0.00003 0.00016 3.05320 D1 0.10359 -0.00001 -0.00043 0.00023 -0.00020 0.10339 D2 2.47067 -0.00002 -0.00034 0.00018 -0.00016 2.47050 D3 -1.94775 -0.00001 -0.00027 0.00019 -0.00008 -1.94783 D4 -0.60986 0.00001 0.00101 -0.00016 0.00085 -0.60901 D5 -3.00011 -0.00001 0.00103 -0.00025 0.00079 -2.99932 D6 1.41531 0.00001 0.00101 -0.00018 0.00083 1.41614 D7 0.67547 0.00000 -0.00103 0.00003 -0.00100 0.67447 D8 -1.40199 -0.00002 -0.00099 0.00003 -0.00096 -1.40294 D9 2.81893 -0.00001 -0.00078 -0.00007 -0.00086 2.81807 D10 3.05738 -0.00001 -0.00047 0.00019 -0.00028 3.05711 D11 -1.17163 -0.00000 -0.00052 0.00016 -0.00036 -1.17199 D12 0.87269 -0.00002 -0.00053 0.00016 -0.00037 0.87232 D13 -1.08198 -0.00001 -0.00037 0.00017 -0.00020 -1.08218 D14 0.97220 -0.00000 -0.00042 0.00014 -0.00028 0.97192 D15 3.01652 -0.00002 -0.00043 0.00014 -0.00029 3.01622 D16 0.96861 0.00001 -0.00023 0.00010 -0.00013 0.96848 D17 3.02279 0.00001 -0.00028 0.00007 -0.00021 3.02258 D18 -1.21608 -0.00001 -0.00029 0.00007 -0.00022 -1.21630 D19 2.48720 -0.00003 -0.00034 0.00019 -0.00015 2.48705 D20 -1.74623 -0.00001 -0.00042 0.00017 -0.00025 -1.74648 D21 0.29045 0.00001 -0.00025 0.00010 -0.00015 0.29030 D22 -0.82800 0.00002 0.00014 -0.00004 0.00010 -0.82791 D23 -2.79319 0.00003 0.00018 -0.00006 0.00012 -2.79307 D24 1.26628 0.00002 0.00035 -0.00012 0.00023 1.26651 D25 -2.98335 -0.00000 0.00018 -0.00011 0.00006 -2.98328 D26 1.33465 0.00001 0.00022 -0.00012 0.00009 1.33474 D27 -0.88907 -0.00000 0.00039 -0.00018 0.00020 -0.88886 D28 1.30010 -0.00001 0.00010 -0.00007 0.00003 1.30013 D29 -0.66509 -0.00000 0.00015 -0.00009 0.00006 -0.66503 D30 -2.88880 -0.00001 0.00032 -0.00015 0.00017 -2.88863 D31 2.43306 0.00001 0.00026 0.00000 0.00026 2.43332 D32 -1.82262 0.00003 0.00028 0.00003 0.00030 -1.82231 D33 0.21115 0.00000 0.00032 -0.00007 0.00025 0.21140 D34 0.48360 -0.00000 -0.00022 -0.00020 -0.00042 0.48318 D35 -3.02969 -0.00000 0.00023 -0.00014 0.00009 -3.02960 D36 2.55157 0.00001 -0.00031 -0.00010 -0.00041 2.55116 D37 -0.96172 0.00000 0.00014 -0.00004 0.00010 -0.96162 D38 -1.52691 0.00001 -0.00020 -0.00018 -0.00037 -1.52728 D39 1.24298 0.00001 0.00025 -0.00012 0.00014 1.24312 D40 -0.61535 -0.00000 -0.00019 -0.00001 -0.00020 -0.61555 D41 -2.72329 0.00001 -0.00004 -0.00003 -0.00007 -2.72336 D42 1.40988 0.00001 -0.00016 -0.00002 -0.00018 1.40970 D43 -2.76811 -0.00001 0.00002 -0.00016 -0.00014 -2.76825 D44 1.40714 0.00000 0.00017 -0.00018 -0.00001 1.40713 D45 -0.74288 -0.00000 0.00005 -0.00016 -0.00011 -0.74299 D46 1.41682 -0.00003 -0.00007 -0.00006 -0.00012 1.41670 D47 -0.69112 -0.00001 0.00008 -0.00008 0.00001 -0.69111 D48 -2.84114 -0.00002 -0.00003 -0.00006 -0.00010 -2.84123 D49 -0.25993 0.00001 0.00031 0.00006 0.00036 -0.25957 D50 2.83321 0.00001 0.00033 0.00006 0.00039 2.83360 D51 -3.10385 -0.00001 -0.00004 -0.00001 -0.00006 -3.10390 D52 -0.01070 -0.00001 -0.00002 -0.00001 -0.00003 -0.01073 D53 -2.82724 0.00002 -0.00031 -0.00003 -0.00035 -2.82759 D54 0.34667 0.00001 -0.00045 -0.00007 -0.00051 0.34615 D55 -0.01670 0.00000 0.00011 0.00000 0.00011 -0.01658 D56 -3.12597 -0.00001 -0.00002 -0.00003 -0.00006 -3.12603 D57 0.03357 0.00000 -0.00008 0.00001 -0.00007 0.03350 D58 -2.94912 -0.00000 0.00021 0.00011 0.00032 -2.94881 D59 3.12591 0.00001 -0.00006 0.00001 -0.00004 3.12586 D60 0.14321 -0.00000 0.00024 0.00011 0.00034 0.14355 D61 2.95910 0.00000 0.00001 -0.00000 0.00001 2.95911 D62 -0.04335 -0.00000 0.00015 -0.00001 0.00014 -0.04321 D63 -0.38963 -0.00001 -0.00038 -0.00010 -0.00048 -0.39011 D64 2.89110 -0.00001 -0.00023 -0.00011 -0.00035 2.89075 D65 0.96235 -0.00000 -0.00013 -0.00017 -0.00030 0.96205 D66 -2.27367 0.00002 0.00007 -0.00019 -0.00012 -2.27379 D67 -1.95628 0.00000 0.00028 -0.00005 0.00023 -1.95605 D68 1.09089 0.00002 0.00048 -0.00008 0.00040 1.09129 D69 -1.95840 -0.00001 -0.00037 -0.00017 -0.00053 -1.95893 D70 -0.00724 -0.00001 -0.00021 -0.00025 -0.00046 -0.00770 D71 1.98788 -0.00001 -0.00035 -0.00020 -0.00056 1.98733 D72 1.35670 0.00001 0.00020 -0.00012 0.00008 1.35679 D73 -2.97533 0.00001 0.00036 -0.00020 0.00016 -2.97517 D74 -0.98020 0.00001 0.00021 -0.00015 0.00006 -0.98014 D75 -0.03522 0.00000 0.00015 -0.00003 0.00012 -0.03510 D76 -3.13875 -0.00000 0.00012 0.00002 0.00014 -3.13861 D77 2.95405 0.00001 0.00000 -0.00002 -0.00002 2.95403 D78 -0.14948 0.00000 -0.00002 0.00002 0.00000 -0.14948 D79 0.03722 -0.00000 -0.00017 0.00001 -0.00016 0.03706 D80 -3.13665 0.00001 -0.00003 0.00004 0.00001 -3.13664 D81 -2.98245 -0.00001 -0.00006 0.00000 -0.00005 -2.98250 D82 0.12687 -0.00000 0.00007 0.00004 0.00011 0.12699 D83 -3.05222 -0.00000 -0.00032 -0.00020 -0.00052 -3.05274 D84 0.08824 -0.00000 -0.00002 -0.00007 -0.00009 0.08814 D85 0.12368 -0.00001 -0.00035 -0.00016 -0.00051 0.12318 D86 -3.01904 -0.00000 -0.00005 -0.00003 -0.00008 -3.01912 D87 -3.09366 0.00000 -0.00011 0.00006 -0.00006 -3.09372 D88 0.01982 -0.00000 0.00005 0.00005 0.00010 0.01992 D89 0.04673 0.00000 0.00020 0.00020 0.00040 0.04713 D90 -3.12297 0.00000 0.00036 0.00019 0.00055 -3.12241 D91 -2.99697 0.00000 -0.00047 0.00056 0.00009 -2.99688 D92 -0.47394 0.00003 0.00244 0.00042 0.00286 -0.47108 D93 0.17154 0.00000 -0.00062 0.00056 -0.00006 0.17148 D94 2.69457 0.00003 0.00229 0.00042 0.00271 2.69728 D95 -0.06210 0.00000 -0.00000 0.00001 0.00001 -0.06209 D96 3.05071 0.00000 0.00016 0.00001 0.00017 3.05088 D97 3.09234 0.00001 0.00010 -0.00002 0.00009 3.09243 D98 -0.01044 -0.00000 -0.00006 -0.00006 -0.00012 -0.01056 D99 0.77210 -0.00001 0.00003 0.00005 0.00008 0.77219 D100 2.89359 -0.00001 0.00003 0.00001 0.00004 2.89363 D101 -1.24312 -0.00001 -0.00006 0.00005 -0.00001 -1.24313 D102 -1.18993 0.00001 0.00003 0.00006 0.00009 -1.18984 D103 0.93156 0.00000 0.00002 0.00002 0.00005 0.93161 D104 3.07803 0.00001 -0.00006 0.00006 0.00000 3.07803 D105 2.97772 0.00001 0.00010 -0.00006 0.00005 2.97777 D106 -1.18397 -0.00000 0.00009 -0.00010 -0.00000 -1.18398 D107 0.96250 -0.00000 0.00001 -0.00006 -0.00005 0.96245 D108 -2.70368 0.00003 -0.00020 -0.00006 -0.00026 -2.70394 D109 -0.61271 0.00002 -0.00000 -0.00014 -0.00014 -0.61285 D110 1.50183 0.00003 -0.00012 -0.00000 -0.00012 1.50171 D111 2.67831 0.00001 0.00048 0.00039 0.00087 2.67918 D112 0.32137 0.00004 0.00040 0.00043 0.00083 0.32220 D113 -1.56039 0.00001 0.00046 0.00036 0.00082 -1.55957 D114 0.36915 0.00001 0.00012 0.00032 0.00044 0.36959 D115 2.43924 0.00000 0.00021 0.00026 0.00046 2.43970 D116 -1.82313 0.00001 0.00012 0.00028 0.00039 -1.82274 D117 -3.03829 0.00001 0.00027 0.00029 0.00055 -3.03774 D118 -0.96821 -0.00000 0.00035 0.00023 0.00058 -0.96763 D119 1.05261 0.00001 0.00026 0.00025 0.00050 1.05311 D120 -2.55407 -0.00000 0.00062 0.00012 0.00074 -2.55333 D121 -0.51283 0.00000 0.00062 0.00016 0.00077 -0.51206 D122 1.53780 0.00000 0.00074 0.00012 0.00086 1.53867 D123 -0.52075 -0.00000 0.00078 0.00005 0.00083 -0.51992 D124 1.52048 0.00000 0.00077 0.00009 0.00086 1.52134 D125 -2.71207 0.00000 0.00090 0.00005 0.00095 -2.71111 D126 1.51187 -0.00000 0.00067 0.00008 0.00074 1.51262 D127 -2.73008 0.00000 0.00066 0.00012 0.00077 -2.72930 D128 -0.67944 0.00000 0.00079 0.00008 0.00087 -0.67857 D129 -2.97353 0.00000 0.00061 -0.00021 0.00040 -2.97313 D130 -0.90447 0.00000 0.00056 -0.00017 0.00039 -0.90408 D131 1.15090 -0.00000 0.00065 -0.00020 0.00045 1.15134 D132 0.42799 0.00000 0.00048 -0.00018 0.00030 0.42829 D133 2.49706 0.00000 0.00042 -0.00014 0.00028 2.49734 D134 -1.73077 -0.00000 0.00051 -0.00017 0.00034 -1.73042 D135 -3.02772 0.00000 -0.00018 -0.00003 -0.00021 -3.02793 D136 -1.00686 0.00000 -0.00004 -0.00012 -0.00016 -1.00702 D137 1.03547 0.00001 -0.00017 -0.00007 -0.00024 1.03522 D138 0.20242 -0.00001 -0.00036 -0.00001 -0.00037 0.20205 D139 2.22328 -0.00001 -0.00022 -0.00010 -0.00032 2.22296 D140 -2.01758 -0.00001 -0.00036 -0.00004 -0.00040 -2.01798 D141 -1.37143 -0.00001 -0.00002 -0.00049 -0.00051 -1.37194 D142 0.60470 -0.00001 -0.00005 -0.00050 -0.00055 0.60415 D143 2.99416 -0.00000 -0.00005 -0.00049 -0.00053 2.99362 D144 1.21943 -0.00000 -0.00031 -0.00036 -0.00068 1.21875 D145 -2.98774 -0.00001 -0.00029 -0.00039 -0.00068 -2.98842 D146 -0.89500 -0.00001 -0.00036 -0.00034 -0.00070 -0.89570 D147 0.83606 0.00000 -0.00005 0.00014 0.00009 0.83615 D148 2.92661 0.00000 0.00002 0.00011 0.00013 2.92674 D149 -1.28285 0.00000 -0.00000 0.00012 0.00012 -1.28273 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005414 0.001800 NO RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-1.890737D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:48:08 2025, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.081339 14.152126 -1.567525 2 8 0 21.016991 13.882505 -2.691454 3 8 0 20.157950 13.493648 -0.196400 4 8 0 20.057412 15.798230 -1.225716 5 6 0 20.752294 16.755725 -2.030773 6 1 0 20.677707 16.492566 -3.090436 7 1 0 21.814270 16.767188 -1.757897 8 6 0 20.209854 18.159333 -1.789913 9 1 0 20.836056 18.855672 -2.364657 10 8 0 18.826511 18.289262 -2.280138 11 6 0 18.073692 19.101587 -1.410651 12 1 0 17.422771 19.763935 -1.984411 13 7 0 17.164874 18.208859 -0.590070 14 6 0 17.504644 16.922833 -0.319302 15 1 0 18.290593 16.395184 -0.843848 16 7 0 16.807446 16.422951 0.688984 17 6 0 15.930854 17.420371 1.077079 18 6 0 14.821016 17.384369 1.966790 19 8 0 14.350257 16.426162 2.589271 20 7 0 14.218841 18.663061 2.046157 21 1 0 13.468999 18.732177 2.725819 22 6 0 14.576777 19.762377 1.291061 23 7 0 13.918498 20.930477 1.548248 24 1 0 14.111483 21.675293 0.891963 25 1 0 12.982000 20.910132 1.926507 26 7 0 15.523621 19.739831 0.378246 27 6 0 16.168264 18.555036 0.300584 28 6 0 20.084152 18.619603 -0.335479 29 1 0 19.597655 17.818730 0.216508 30 6 0 19.073075 19.770425 -0.470443 31 1 0 18.650388 20.087814 0.484097 32 1 0 19.532324 20.634371 -0.964847 33 8 0 21.289314 18.906830 0.308768 34 78 0 17.445032 14.617423 1.444513 35 7 0 19.363286 15.324657 1.790256 36 7 0 15.434568 13.979599 1.266244 37 7 0 18.332595 12.741215 1.701470 38 1 0 17.731173 11.939866 1.512188 39 1 0 19.068789 12.796992 0.942340 40 1 0 18.785693 12.576847 2.601591 41 1 0 15.223147 13.082780 1.703030 42 1 0 14.883946 14.710164 1.749852 43 1 0 15.135195 13.931338 0.291311 44 1 0 19.528327 16.366788 1.874174 45 1 0 19.705169 14.962145 2.682765 46 1 0 19.962065 14.926229 1.045288 47 15 0 21.229762 18.756514 2.002610 48 8 0 22.608329 18.446855 2.464283 49 8 0 20.005866 17.906545 2.319117 50 8 0 20.764948 20.286564 2.403076 51 6 0 21.769603 21.298437 2.391643 52 1 0 22.093543 21.521588 1.366065 53 1 0 21.324275 22.197516 2.829444 54 1 0 22.641548 20.991969 2.977579 55 8 0 18.498638 13.942216 -2.017567 56 6 0 18.145438 14.301560 -3.355680 57 1 0 18.857345 13.880423 -4.071527 58 1 0 17.146166 13.898159 -3.545526 59 1 0 18.117532 15.393465 -3.475406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021881 0.0939551 0.0686662 Leave Link 202 at Mon Dec 8 20:48:08 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.9999498715 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:48:08 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= 19306 NPrTT= 120500 LenC2= 16233 LenP2D= 54280. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:48:08 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:48:08 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000006 0.000066 -0.000936 Rot= 1.000000 -0.000008 0.000003 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 Mon Dec 8 20:48:09 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52034464964 DIIS: error= 4.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52034464964 IErMin= 1 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.266 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=3.08D-04 OVMax= 3.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.31D-06 CP: 1.00D+00 E= -2465.52034925452 Delta-E= -0.000004604879 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034925452 IErMin= 2 ErrMin= 6.51D-06 ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-01 0.106D+01 Coeff: -0.643D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=3.98D-05 DE=-4.60D-06 OVMax= 5.00D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.71D-07 CP: 1.00D+00 1.08D+00 E= -2465.52034927556 Delta-E= -0.000000021046 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034927556 IErMin= 3 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.607D+00 0.436D+00 Coeff: -0.434D-01 0.607D+00 0.436D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=3.03D-05 DE=-2.10D-08 OVMax= 3.40D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.08D+00 5.46D-01 E= -2465.52034930545 Delta-E= -0.000000029887 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034930545 IErMin= 4 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.167D+00 0.243D+00 0.602D+00 Coeff: -0.132D-01 0.167D+00 0.243D+00 0.602D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=6.70D-06 DE=-2.99D-08 OVMax= 1.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.25D-08 CP: 1.00D+00 1.09D+00 6.20D-01 7.19D-01 E= -2465.52034930804 Delta-E= -0.000000002591 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034930804 IErMin= 5 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02 0.523D-01 0.110D+00 0.357D+00 0.485D+00 Coeff: -0.441D-02 0.523D-01 0.110D+00 0.357D+00 0.485D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=2.69D-06 DE=-2.59D-09 OVMax= 4.24D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.09D+00 6.21D-01 7.88D-01 6.40D-01 E= -2465.52034930837 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034930837 IErMin= 6 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03 0.166D-03 0.213D-01 0.103D+00 0.287D+00 0.589D+00 Coeff: -0.270D-03 0.166D-03 0.213D-01 0.103D+00 0.287D+00 0.589D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=9.55D-07 DE=-3.28D-10 OVMax= 1.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.52D-09 CP: 1.00D+00 1.09D+00 6.29D-01 7.94D-01 6.86D-01 CP: 5.80D-01 E= -2465.52034930855 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2465.52034930855 IErMin= 7 ErrMin= 4.72D-08 ErrMax= 4.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 5.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.494D-02 0.260D-02 0.295D-01 0.129D+00 0.360D+00 Coeff-Com: 0.484D+00 Coeff: 0.236D-03-0.494D-02 0.260D-02 0.295D-01 0.129D+00 0.360D+00 Coeff: 0.484D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=3.45D-07 DE=-1.82D-10 OVMax= 6.92D-07 SCF Done: E(RB3LYP) = -2465.52034931 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373858450767D+03 PE=-1.563358691206D+04 EE= 5.862208162113D+03 Leave Link 502 at Mon Dec 8 20:48:30 2025, MaxMem= 4026531840 cpu: 524.8 elap: 21.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:48:30 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= 19306 NPrTT= 120500 LenC2= 16233 LenP2D= 54280. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:48:31 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:48:31 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:48:42 2025, MaxMem= 4026531840 cpu: 252.1 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35551650D+00 3.05165935D-03 4.88589926D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006957 -0.000014069 -0.000025063 2 8 -0.000004619 0.000001273 0.000007622 3 8 -0.000001795 -0.000001622 0.000009439 4 8 0.000003904 0.000021551 -0.000003883 5 6 0.000006500 -0.000007738 0.000018068 6 1 -0.000000024 0.000005573 -0.000007113 7 1 -0.000002477 -0.000007993 -0.000004850 8 6 0.000000447 -0.000007312 -0.000002398 9 1 0.000003327 0.000000936 0.000001691 10 8 -0.000019566 0.000008327 0.000021498 11 6 0.000030032 -0.000005550 -0.000041476 12 1 -0.000002321 0.000003805 0.000004838 13 7 -0.000016887 -0.000012382 0.000015432 14 6 0.000003878 0.000009546 0.000011415 15 1 -0.000001083 -0.000004926 0.000000047 16 7 -0.000021052 -0.000008374 -0.000004704 17 6 0.000010019 0.000003886 0.000001236 18 6 -0.000010491 0.000003923 0.000001320 19 8 0.000002431 0.000007636 -0.000000286 20 7 -0.000003830 -0.000010242 0.000001906 21 1 -0.000003434 -0.000002729 -0.000004115 22 6 0.000000900 0.000012054 0.000001371 23 7 -0.000001027 -0.000002207 -0.000026263 24 1 -0.000004334 -0.000002280 -0.000002013 25 1 0.000009717 -0.000000381 0.000016225 26 7 -0.000000731 0.000009562 0.000009659 27 6 0.000003706 -0.000004812 -0.000012628 28 6 -0.000001114 0.000025783 0.000038503 29 1 0.000001156 -0.000000580 -0.000001381 30 6 -0.000002772 -0.000004859 -0.000019224 31 1 -0.000002826 -0.000002475 -0.000001413 32 1 0.000001522 -0.000001144 0.000001213 33 8 0.000007512 -0.000006421 -0.000059614 34 78 0.000006592 0.000000335 0.000008184 35 7 -0.000010097 -0.000013269 -0.000011039 36 7 0.000005564 0.000000825 0.000004599 37 7 -0.000008918 0.000005455 0.000011995 38 1 0.000001224 -0.000000281 -0.000000202 39 1 0.000004543 0.000000343 -0.000012458 40 1 -0.000001288 0.000000750 0.000001903 41 1 -0.000000345 0.000000483 -0.000000786 42 1 -0.000000063 -0.000006544 -0.000004139 43 1 0.000002229 0.000001154 -0.000001470 44 1 0.000011146 -0.000008025 -0.000000679 45 1 0.000000139 0.000001470 0.000004433 46 1 0.000005890 0.000017698 0.000006354 47 15 -0.000054857 0.000004436 0.000041370 48 8 0.000005535 0.000005557 0.000004279 49 8 0.000029356 0.000004627 -0.000000981 50 8 0.000002323 -0.000023717 0.000001836 51 6 0.000014950 0.000009364 0.000005576 52 1 0.000002347 -0.000000748 0.000002103 53 1 -0.000003690 -0.000001692 -0.000005814 54 1 -0.000003617 -0.000001401 -0.000002999 55 8 0.000015404 -0.000002067 0.000008269 56 6 -0.000002478 0.000005516 -0.000006794 57 1 -0.000000829 -0.000001736 -0.000000200 58 1 0.000000533 -0.000002063 0.000000356 59 1 0.000000696 -0.000002230 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059614 RMS 0.000011739 Leave Link 716 at Mon Dec 8 20:48:42 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047018 RMS 0.000007345 Search for a local minimum. Step number 137 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73447D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -2.78D-07 DEPred=-1.89D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.38D-03 DXMaxT set to 1.68D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 0 ITU= 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00112 0.00171 0.00182 0.00253 0.00321 Eigenvalues --- 0.00389 0.00438 0.00575 0.00742 0.00776 Eigenvalues --- 0.00910 0.01125 0.01297 0.01415 0.01567 Eigenvalues --- 0.01595 0.01691 0.01838 0.01917 0.02034 Eigenvalues --- 0.02181 0.02372 0.02514 0.02555 0.02771 Eigenvalues --- 0.03041 0.03264 0.03376 0.03468 0.03591 Eigenvalues --- 0.03774 0.03838 0.04044 0.04151 0.04448 Eigenvalues --- 0.04743 0.04993 0.05163 0.05473 0.05740 Eigenvalues --- 0.05832 0.06127 0.06231 0.06362 0.06526 Eigenvalues --- 0.07088 0.07529 0.07830 0.08703 0.09200 Eigenvalues --- 0.09883 0.09930 0.10258 0.10286 0.10470 Eigenvalues --- 0.11019 0.11575 0.11825 0.12050 0.12325 Eigenvalues --- 0.12617 0.12836 0.14286 0.14496 0.14858 Eigenvalues --- 0.14946 0.15291 0.15387 0.15693 0.15761 Eigenvalues --- 0.15788 0.15917 0.15951 0.15982 0.16028 Eigenvalues --- 0.16059 0.16088 0.16204 0.16493 0.16505 Eigenvalues --- 0.16635 0.16694 0.16869 0.17250 0.17707 Eigenvalues --- 0.18425 0.19031 0.19625 0.19764 0.21045 Eigenvalues --- 0.21262 0.21711 0.22460 0.22690 0.23505 Eigenvalues --- 0.23888 0.24485 0.24537 0.24746 0.24835 Eigenvalues --- 0.24988 0.25319 0.25814 0.26303 0.27409 Eigenvalues --- 0.27608 0.28361 0.28944 0.29642 0.30889 Eigenvalues --- 0.31446 0.32210 0.33219 0.33663 0.33732 Eigenvalues --- 0.34185 0.34223 0.34322 0.34325 0.34358 Eigenvalues --- 0.34448 0.34468 0.34554 0.34615 0.34658 Eigenvalues --- 0.34807 0.35192 0.35630 0.35851 0.36217 Eigenvalues --- 0.36505 0.37053 0.37367 0.39318 0.40112 Eigenvalues --- 0.41004 0.42074 0.42318 0.42862 0.43265 Eigenvalues --- 0.43402 0.43471 0.43523 0.43731 0.43954 Eigenvalues --- 0.44257 0.44305 0.44500 0.45690 0.46402 Eigenvalues --- 0.47390 0.48504 0.49785 0.50001 0.52374 Eigenvalues --- 0.53731 0.55642 0.57994 0.59434 0.62897 Eigenvalues --- 0.64840 0.65576 0.66907 0.67485 0.73175 Eigenvalues --- 0.80115 0.91915 1.24148 1.35762 5.58758 Eigenvalues --- 12.17515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.18971956D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.78D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2027102226D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.74D-09 Info= 0 Equed=N FErr= 1.76D-10 BErr= 5.54D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.48D-09 Info= 0 Equed=N FErr= 9.80D-11 BErr= 1.09D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.19D-09 Info= 0 Equed=N FErr= 7.85D-11 BErr= 8.94D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.27D-08 Info= 0 Equed=N FErr= 1.61D-11 BErr= 8.97D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.02D-08 Info= 0 Equed=N FErr= 4.56D-12 BErr= 1.01D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.60D-08 Info= 0 Equed=N FErr= 1.16D-12 BErr= 5.83D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.71D-07 Info= 0 Equed=N FErr= 8.48D-14 BErr= 7.58D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15164 0.18928 -0.46508 0.12416 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039235 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000023 ITry= 1 IFail=0 DXMaxC= 2.11D-03 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81014 -0.00001 0.00001 -0.00001 -0.00000 2.81014 R2 2.87800 0.00001 0.00000 0.00000 0.00000 2.87801 R3 3.17736 0.00002 -0.00006 0.00007 0.00001 3.17737 R4 3.13463 -0.00001 0.00012 -0.00008 0.00004 3.13468 R5 2.70421 -0.00001 0.00003 -0.00004 -0.00001 2.70420 R6 2.06811 0.00001 -0.00002 0.00002 0.00000 2.06811 R7 2.07215 -0.00000 0.00001 -0.00001 0.00000 2.07215 R8 2.87982 0.00000 0.00003 -0.00001 0.00002 2.87984 R9 2.07642 0.00000 -0.00000 0.00000 0.00000 2.07642 R10 2.78428 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-0.67830 D129 -2.97313 -0.00000 0.00021 -0.00016 0.00005 -2.97308 D130 -0.90408 -0.00000 0.00021 -0.00013 0.00008 -0.90400 D131 1.15134 -0.00000 0.00023 -0.00015 0.00008 1.15142 D132 0.42829 0.00000 0.00014 -0.00011 0.00003 0.42832 D133 2.49734 0.00000 0.00013 -0.00008 0.00006 2.49740 D134 -1.73042 -0.00000 0.00016 -0.00010 0.00006 -1.73037 D135 -3.02793 0.00000 -0.00007 -0.00001 -0.00008 -3.02801 D136 -1.00702 -0.00000 -0.00002 -0.00005 -0.00008 -1.00710 D137 1.03522 -0.00000 -0.00007 -0.00002 -0.00009 1.03513 D138 0.20205 -0.00000 -0.00015 0.00000 -0.00015 0.20190 D139 2.22296 -0.00000 -0.00010 -0.00004 -0.00014 2.22282 D140 -2.01798 -0.00000 -0.00015 -0.00001 -0.00016 -2.01814 D141 -1.37194 -0.00000 -0.00003 -0.00012 -0.00015 -1.37210 D142 0.60415 -0.00000 -0.00005 -0.00012 -0.00017 0.60397 D143 2.99362 -0.00001 -0.00005 -0.00013 -0.00018 2.99344 D144 1.21875 -0.00000 -0.00039 -0.00025 -0.00064 1.21811 D145 -2.98842 -0.00001 -0.00038 -0.00027 -0.00065 -2.98906 D146 -0.89570 -0.00000 -0.00040 -0.00024 -0.00064 -0.89634 D147 0.83615 0.00000 -0.00015 0.00016 0.00001 0.83616 D148 2.92674 -0.00000 -0.00011 0.00013 0.00002 2.92676 D149 -1.28273 -0.00000 -0.00013 0.00014 0.00002 -1.28272 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002112 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-5.582361D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:48:42 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.081071 14.152082 -1.567586 2 8 0 21.016320 13.882388 -2.691832 3 8 0 20.158015 13.493531 -0.196513 4 8 0 20.057498 15.798173 -1.225660 5 6 0 20.752443 16.755628 -2.030701 6 1 0 20.677831 16.492498 -3.090369 7 1 0 21.814421 16.766998 -1.757826 8 6 0 20.210085 18.159278 -1.789825 9 1 0 20.836365 18.855573 -2.364538 10 8 0 18.826803 18.289242 -2.280161 11 6 0 18.073913 19.101544 -1.410765 12 1 0 17.422988 19.763845 -1.984573 13 7 0 17.165066 18.208836 -0.590141 14 6 0 17.504775 16.922785 -0.319426 15 1 0 18.290707 16.395113 -0.843965 16 7 0 16.807505 16.422865 0.688796 17 6 0 15.930978 17.420322 1.076949 18 6 0 14.821101 17.384348 1.966607 19 8 0 14.350255 16.426154 2.589043 20 7 0 14.218961 18.663058 2.045993 21 1 0 13.468897 18.732042 2.725423 22 6 0 14.577011 19.762410 1.290995 23 7 0 13.918797 20.930497 1.548102 24 1 0 14.111608 21.675418 0.891908 25 1 0 12.982824 20.910510 1.927624 26 7 0 15.523901 19.739845 0.378213 27 6 0 16.168437 18.555007 0.300491 28 6 0 20.084304 18.619587 -0.335397 29 1 0 19.597761 17.818748 0.216606 30 6 0 19.073219 19.770433 -0.470528 31 1 0 18.650457 20.087863 0.483963 32 1 0 19.532535 20.634349 -0.964917 33 8 0 21.289434 18.906868 0.308882 34 78 0 17.445138 14.617355 1.444396 35 7 0 19.363411 15.324579 1.790092 36 7 0 15.434729 13.979461 1.266042 37 7 0 18.332679 12.741158 1.701467 38 1 0 17.731231 11.939800 1.512307 39 1 0 19.068819 12.796891 0.942255 40 1 0 18.785856 12.576845 2.601559 41 1 0 15.223295 13.082665 1.702867 42 1 0 14.884014 14.710027 1.749533 43 1 0 15.135485 13.931121 0.291073 44 1 0 19.528461 16.366681 1.874164 45 1 0 19.705361 14.961927 2.682518 46 1 0 19.962175 14.926295 1.045053 47 15 0 21.229771 18.756648 2.002722 48 8 0 22.608399 18.447473 2.464537 49 8 0 20.006143 17.906314 2.319201 50 8 0 20.764476 20.286622 2.403040 51 6 0 21.768969 21.298673 2.391779 52 1 0 22.093577 21.521396 1.366321 53 1 0 21.323162 22.197880 2.828832 54 1 0 22.640573 20.992659 2.978453 55 8 0 18.498187 13.942449 -2.017194 56 6 0 18.144782 14.301627 -3.355312 57 1 0 18.856423 13.880171 -4.071231 58 1 0 17.145362 13.898447 -3.544853 59 1 0 18.117134 15.393514 -3.475238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021967 0.0939515 0.0686678 Leave Link 202 at Mon Dec 8 20:48:42 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4932.0356754196 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:48:42 2025, MaxMem= 4026531840 cpu: 0.4 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= 19306 NPrTT= 120500 LenC2= 16234 LenP2D= 54281. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:48:42 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:48:42 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000036 0.000009 -0.000386 Rot= 1.000000 -0.000003 0.000002 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 Mon Dec 8 20:48:43 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52034857088 DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52034857088 IErMin= 1 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.267 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.93D-04 OVMax= 1.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 E= -2465.52034936467 Delta-E= -0.000000793790 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034936467 IErMin= 2 ErrMin= 3.44D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-09 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=2.43D-05 DE=-7.94D-07 OVMax= 2.81D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.08D+00 E= -2465.52034936846 Delta-E= -0.000000003783 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034936846 IErMin= 3 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 5.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.619D+00 0.425D+00 Coeff: -0.442D-01 0.619D+00 0.425D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=9.89D-06 DE=-3.78D-09 OVMax= 1.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.09D+00 5.73D-01 E= -2465.52034937414 Delta-E= -0.000000005680 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034937414 IErMin= 4 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 5.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.182D+00 0.240D+00 0.593D+00 Coeff: -0.150D-01 0.182D+00 0.240D+00 0.593D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=2.76D-06 DE=-5.68D-09 OVMax= 6.12D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.09D+00 6.44D-01 7.59D-01 E= -2465.52034937479 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034937479 IErMin= 5 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-11 BMatP= 6.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.532D-01 0.105D+00 0.351D+00 0.496D+00 Coeff: -0.490D-02 0.532D-01 0.105D+00 0.351D+00 0.496D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.43D-06 DE=-6.49D-10 OVMax= 2.43D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.09D+00 6.45D-01 8.22D-01 6.71D-01 E= -2465.52034937485 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034937485 IErMin= 6 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 8.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03-0.130D-02 0.181D-01 0.993D-01 0.293D+00 0.591D+00 Coeff: -0.245D-03-0.130D-02 0.181D-01 0.993D-01 0.293D+00 0.591D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=4.94D-07 DE=-6.18D-11 OVMax= 9.45D-07 SCF Done: E(RB3LYP) = -2465.52034937 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0386 KE= 2.373858436779D+03 PE=-1.563365923951D+04 EE= 5.862244777937D+03 Leave Link 502 at Mon Dec 8 20:49:01 2025, MaxMem= 4026531840 cpu: 449.7 elap: 18.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:49:02 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= 19306 NPrTT= 120500 LenC2= 16234 LenP2D= 54281. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:49:02 2025, MaxMem= 4026531840 cpu: 9.3 elap: 0.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:49:02 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:49:13 2025, MaxMem= 4026531840 cpu: 252.3 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35544764D+00 3.30288662D-03 4.88941874D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006231 -0.000011717 -0.000023435 2 8 -0.000002372 0.000000086 0.000007343 3 8 -0.000008327 -0.000003864 0.000002162 4 8 0.000004760 0.000014860 -0.000004941 5 6 0.000008087 -0.000002987 0.000020692 6 1 -0.000000347 0.000004510 -0.000006648 7 1 -0.000002665 -0.000006753 -0.000004573 8 6 0.000006476 -0.000016563 -0.000002507 9 1 0.000003007 0.000002572 0.000003344 10 8 -0.000026163 -0.000001153 0.000010715 11 6 0.000023461 0.000003017 -0.000025060 12 1 -0.000001945 0.000003938 0.000004074 13 7 -0.000011395 -0.000017398 0.000003574 14 6 -0.000006459 0.000003446 0.000013217 15 1 -0.000000418 -0.000002005 -0.000000610 16 7 -0.000008448 -0.000005994 -0.000000242 17 6 0.000003548 0.000007188 -0.000002365 18 6 -0.000007292 0.000001027 0.000003069 19 8 0.000002276 0.000002876 -0.000002770 20 7 -0.000003322 -0.000008904 0.000002724 21 1 -0.000002122 -0.000000847 -0.000003086 22 6 0.000001660 0.000008382 -0.000003839 23 7 -0.000000224 0.000001016 -0.000013515 24 1 -0.000003529 -0.000002210 -0.000002429 25 1 0.000005913 -0.000000593 0.000008803 26 7 -0.000002837 0.000008839 0.000007333 27 6 0.000006694 0.000000169 -0.000009704 28 6 -0.000011438 0.000035849 0.000021435 29 1 0.000003820 0.000000505 -0.000001894 30 6 0.000006374 -0.000012777 -0.000004437 31 1 -0.000002838 -0.000000167 -0.000001720 32 1 0.000001011 -0.000001057 -0.000000807 33 8 0.000002575 -0.000008735 -0.000058219 34 78 0.000008082 0.000003046 0.000007039 35 7 -0.000014142 -0.000014023 -0.000000716 36 7 0.000001885 0.000003028 0.000002964 37 7 -0.000000869 0.000006512 0.000000224 38 1 0.000001435 -0.000000859 -0.000001640 39 1 -0.000000171 -0.000001708 -0.000002728 40 1 -0.000000818 0.000002673 0.000001780 41 1 -0.000000238 -0.000000026 -0.000000558 42 1 -0.000000196 -0.000004433 -0.000002233 43 1 0.000000709 0.000001097 -0.000000459 44 1 0.000009724 -0.000001933 -0.000001951 45 1 0.000000257 0.000002064 0.000004744 46 1 0.000005817 0.000011454 0.000003777 47 15 -0.000039298 0.000013690 0.000048639 48 8 0.000004996 0.000005562 0.000002532 49 8 0.000018132 0.000007373 0.000001112 50 8 0.000009101 -0.000030587 -0.000002629 51 6 0.000008680 0.000009832 0.000005422 52 1 0.000000876 -0.000001392 0.000001672 53 1 -0.000002774 -0.000001254 -0.000004551 54 1 -0.000002863 -0.000002189 -0.000002410 55 8 0.000023196 -0.000002707 0.000005077 56 6 -0.000003885 0.000005886 -0.000002293 57 1 -0.000000298 -0.000001859 -0.000000082 58 1 0.000000701 -0.000001998 0.000000796 59 1 0.000000672 -0.000001803 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058219 RMS 0.000010336 Leave Link 716 at Mon Dec 8 20:49:13 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000050821 RMS 0.000008302 Search for a local minimum. Step number 138 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83020D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= -6.63D-08 DEPred=-5.58D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.18D-03 DXMaxT set to 1.68D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 1 ITU= 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 Eigenvalues --- 0.00111 0.00183 0.00187 0.00253 0.00319 Eigenvalues --- 0.00374 0.00430 0.00515 0.00675 0.00770 Eigenvalues --- 0.00909 0.01128 0.01284 0.01439 0.01554 Eigenvalues --- 0.01584 0.01686 0.01838 0.01912 0.02023 Eigenvalues --- 0.02169 0.02354 0.02487 0.02552 0.02769 Eigenvalues --- 0.03020 0.03259 0.03378 0.03458 0.03608 Eigenvalues --- 0.03787 0.03842 0.04049 0.04176 0.04450 Eigenvalues --- 0.04713 0.05031 0.05139 0.05482 0.05704 Eigenvalues --- 0.05814 0.06101 0.06254 0.06279 0.06533 Eigenvalues --- 0.07076 0.07462 0.07821 0.08693 0.09196 Eigenvalues --- 0.09887 0.09929 0.10255 0.10330 0.10463 Eigenvalues --- 0.11021 0.11586 0.11819 0.12030 0.12319 Eigenvalues --- 0.12671 0.12833 0.14228 0.14494 0.14896 Eigenvalues --- 0.14969 0.15306 0.15369 0.15676 0.15751 Eigenvalues --- 0.15774 0.15897 0.15949 0.15984 0.16024 Eigenvalues --- 0.16052 0.16085 0.16163 0.16402 0.16498 Eigenvalues --- 0.16584 0.16677 0.16849 0.17204 0.17713 Eigenvalues --- 0.18453 0.19000 0.19487 0.19772 0.20842 Eigenvalues --- 0.21285 0.21655 0.22445 0.22667 0.23502 Eigenvalues --- 0.23832 0.24459 0.24515 0.24661 0.24829 Eigenvalues --- 0.25004 0.25275 0.25875 0.26306 0.27445 Eigenvalues --- 0.27641 0.27925 0.28885 0.29513 0.30949 Eigenvalues --- 0.31288 0.32237 0.33195 0.33646 0.33783 Eigenvalues --- 0.34184 0.34211 0.34320 0.34327 0.34359 Eigenvalues --- 0.34423 0.34467 0.34546 0.34616 0.34656 Eigenvalues --- 0.34817 0.35174 0.35590 0.35869 0.36344 Eigenvalues --- 0.36511 0.36753 0.37162 0.39391 0.39957 Eigenvalues --- 0.40732 0.42154 0.42230 0.42886 0.43266 Eigenvalues --- 0.43381 0.43442 0.43521 0.43746 0.43953 Eigenvalues --- 0.44184 0.44303 0.44502 0.45609 0.46291 Eigenvalues --- 0.47388 0.48319 0.49851 0.49946 0.52130 Eigenvalues --- 0.53586 0.55662 0.57256 0.59412 0.62795 Eigenvalues --- 0.65056 0.65492 0.66787 0.67404 0.73090 Eigenvalues --- 0.80288 0.91850 1.26533 1.36500 5.57645 Eigenvalues --- 12.19911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.23503012D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.63D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1429355470D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.77D-09 Info= 0 Equed=N FErr= 1.16D-10 BErr= 7.40D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.12D-09 Info= 0 Equed=N FErr= 7.04D-11 BErr= 6.72D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.05D-08 Info= 0 Equed=N FErr= 2.62D-11 BErr= 9.49D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.56D-08 Info= 0 Equed=N FErr= 2.37D-12 BErr= 7.40D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.26D-08 Info= 0 Equed=N FErr= 8.34D-13 BErr= 5.25D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.47D-08 Info= 0 Equed=N FErr= 2.66D-13 BErr= 3.99D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.13D-07 Info= 0 Equed=N FErr= 5.00D-14 BErr= 6.86D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86581 -0.89794 0.00133 0.03080 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027441 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.97D-03 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81014 -0.00001 -0.00000 -0.00001 -0.00001 2.81013 R2 2.87801 0.00000 0.00000 0.00000 0.00001 2.87801 R3 3.17737 0.00002 0.00002 0.00004 0.00006 3.17743 R4 3.13468 -0.00002 0.00002 -0.00006 -0.00004 3.13463 R5 2.70420 -0.00001 -0.00001 -0.00002 -0.00003 2.70416 R6 2.06811 0.00001 0.00000 0.00001 0.00001 2.06812 R7 2.07215 -0.00000 -0.00000 -0.00001 -0.00001 2.07214 R8 2.87984 0.00001 0.00001 -0.00001 0.00001 2.87985 R9 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R10 2.78425 0.00001 -0.00002 0.00004 0.00002 2.78427 R11 2.89262 0.00001 0.00002 0.00002 0.00004 2.89266 R12 2.66078 -0.00001 -0.00006 -0.00003 -0.00009 2.66069 R13 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R14 2.86364 0.00002 0.00006 0.00004 0.00009 2.86373 R15 2.88459 -0.00000 -0.00001 0.00001 -0.00000 2.88458 R16 2.56517 -0.00001 -0.00000 -0.00000 -0.00001 2.56516 R17 2.60914 -0.00000 -0.00000 -0.00000 -0.00001 2.60914 R18 2.04516 0.00000 -0.00001 0.00001 0.00000 2.04516 R19 2.50174 -0.00001 0.00001 -0.00001 -0.00000 2.50174 R20 2.61431 0.00000 0.00000 0.00000 0.00001 2.61431 R21 3.88998 0.00000 0.00003 -0.00001 0.00003 3.89001 R22 2.68887 0.00000 -0.00000 0.00001 0.00000 2.68887 R23 2.63668 0.00000 0.00001 0.00000 0.00001 2.63669 R24 2.33537 -0.00000 0.00000 0.00000 0.00000 2.33537 R25 2.67513 -0.00000 -0.00000 -0.00001 -0.00001 2.67512 R26 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 R27 2.60946 0.00001 0.00001 0.00001 0.00002 2.60949 R28 2.57986 -0.00000 -0.00008 0.00001 -0.00007 2.57979 R29 2.48575 -0.00000 0.00001 -0.00000 0.00001 2.48576 R30 1.91103 -0.00000 -0.00002 0.00000 -0.00002 1.91101 R31 1.90898 -0.00000 -0.00003 0.00000 -0.00003 1.90896 R32 2.55310 0.00001 -0.00001 0.00001 0.00000 2.55310 R33 2.05518 -0.00000 0.00001 -0.00000 0.00000 2.05518 R34 2.90612 -0.00000 0.00005 -0.00002 0.00002 2.90615 R35 2.63883 -0.00000 -0.00001 -0.00001 -0.00002 2.63882 R36 2.06192 -0.00000 -0.00000 0.00000 0.00000 2.06192 R37 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 R38 3.21543 0.00005 0.00001 0.00009 0.00010 3.21554 R39 3.91837 0.00000 0.00001 -0.00002 -0.00001 3.91836 R40 4.00000 -0.00000 -0.00003 0.00000 -0.00003 3.99997 R41 3.95216 -0.00001 -0.00001 -0.00002 -0.00003 3.95213 R42 2.00015 -0.00000 -0.00002 0.00001 -0.00001 2.00014 R43 1.93166 0.00000 0.00000 0.00000 0.00001 1.93166 R44 1.95678 -0.00000 -0.00002 0.00001 -0.00001 1.95677 R45 1.92693 -0.00000 -0.00000 0.00000 -0.00000 1.92693 R46 1.95546 -0.00000 -0.00001 0.00000 -0.00001 1.95545 R47 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 R48 1.92687 0.00000 -0.00000 0.00000 -0.00000 1.92687 R49 2.00116 0.00000 0.00003 -0.00000 0.00002 2.00118 R50 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 R51 2.80895 0.00000 0.00000 0.00000 0.00000 2.80895 R52 2.87865 -0.00002 -0.00003 -0.00001 -0.00004 2.87861 R53 3.11523 -0.00003 0.00003 -0.00005 -0.00002 3.11520 R54 2.69469 0.00001 0.00002 0.00001 0.00003 2.69472 R55 2.07572 -0.00000 -0.00000 -0.00000 -0.00001 2.07572 R56 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 R57 2.06796 -0.00000 -0.00001 -0.00001 -0.00001 2.06794 R58 2.70202 0.00000 0.00002 -0.00000 0.00001 2.70203 R59 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06716 R60 2.06778 0.00000 0.00000 -0.00000 -0.00000 2.06778 R61 2.07643 -0.00000 -0.00000 -0.00000 -0.00001 2.07643 A1 2.17781 0.00000 0.00001 -0.00001 0.00000 2.17781 A2 1.91783 -0.00000 -0.00000 -0.00001 -0.00001 1.91782 A3 1.95229 0.00000 -0.00002 0.00003 0.00001 1.95230 A4 1.81416 0.00001 -0.00001 -0.00002 -0.00003 1.81412 A5 1.81066 -0.00001 0.00002 -0.00000 0.00002 1.81069 A6 1.73703 0.00000 -0.00000 0.00002 0.00001 1.73704 A7 2.13391 -0.00004 0.00003 -0.00002 0.00001 2.13392 A8 1.92916 -0.00002 0.00001 0.00002 0.00002 1.92918 A9 1.91481 -0.00000 0.00000 0.00002 0.00002 1.91483 A10 1.93319 0.00004 -0.00001 0.00001 0.00001 1.93320 A11 1.88544 0.00000 -0.00000 -0.00002 -0.00002 1.88542 A12 1.92862 -0.00002 -0.00003 -0.00006 -0.00009 1.92853 A13 1.87108 0.00000 0.00002 0.00004 0.00006 1.87114 A14 1.87355 -0.00002 -0.00001 0.00001 -0.00000 1.87355 A15 1.94204 -0.00002 -0.00005 -0.00002 -0.00007 1.94198 A16 2.04475 0.00005 0.00005 0.00005 0.00010 2.04485 A17 1.88090 0.00001 0.00000 -0.00000 0.00000 1.88090 A18 1.93184 -0.00002 -0.00001 -0.00004 -0.00005 1.93179 A19 1.78497 -0.00001 0.00001 0.00000 0.00001 1.78499 A20 1.92562 0.00001 0.00002 -0.00001 0.00001 1.92562 A21 1.92229 -0.00001 0.00002 0.00005 0.00007 1.92236 A22 1.89148 0.00002 0.00003 -0.00003 -0.00000 1.89147 A23 1.85780 -0.00000 -0.00001 0.00002 0.00001 1.85781 A24 1.85923 0.00000 -0.00001 -0.00001 -0.00002 1.85920 A25 2.03565 0.00001 0.00001 -0.00002 -0.00001 2.03564 A26 1.89358 -0.00002 -0.00003 -0.00001 -0.00004 1.89354 A27 2.11301 0.00001 -0.00001 -0.00003 -0.00004 2.11296 A28 2.25821 -0.00001 0.00002 0.00001 0.00004 2.25824 A29 1.86454 0.00000 0.00000 -0.00000 -0.00000 1.86454 A30 2.14958 -0.00000 0.00002 -0.00001 0.00001 2.14959 A31 1.95826 0.00000 0.00000 0.00000 0.00001 1.95826 A32 2.17424 -0.00000 -0.00002 0.00001 -0.00001 2.17423 A33 1.84951 -0.00000 -0.00000 0.00000 -0.00000 1.84951 A34 2.03489 -0.00001 0.00000 -0.00001 -0.00001 2.03488 A35 2.38280 0.00001 -0.00003 0.00003 -0.00001 2.38279 A36 2.28024 0.00000 0.00001 -0.00001 0.00000 2.28024 A37 1.89904 -0.00000 0.00000 -0.00001 -0.00001 1.89903 A38 2.09585 0.00000 -0.00002 0.00001 -0.00000 2.09584 A39 2.25454 -0.00000 0.00000 -0.00001 -0.00000 2.25454 A40 1.92198 0.00000 0.00001 0.00000 0.00001 1.92199 A41 2.10605 0.00000 -0.00002 0.00001 -0.00001 2.10604 A42 1.99710 -0.00000 -0.00004 0.00001 -0.00003 1.99707 A43 2.18730 -0.00000 -0.00000 -0.00001 -0.00001 2.18729 A44 2.09879 0.00000 0.00004 -0.00000 0.00004 2.09883 A45 2.04115 -0.00000 0.00004 -0.00001 0.00003 2.04118 A46 2.15604 0.00000 -0.00001 0.00001 -0.00000 2.15603 A47 2.08567 -0.00000 -0.00003 0.00000 -0.00003 2.08564 A48 1.99998 0.00000 0.00021 -0.00001 0.00020 2.00019 A49 2.09502 -0.00000 0.00021 -0.00002 0.00019 2.09521 A50 2.02084 0.00000 0.00023 -0.00001 0.00021 2.02106 A51 1.98055 0.00000 0.00000 0.00000 0.00001 1.98055 A52 1.85243 -0.00000 0.00000 0.00000 0.00000 1.85243 A53 2.21598 0.00000 -0.00001 0.00001 0.00001 2.21599 A54 2.21428 -0.00000 0.00001 -0.00002 -0.00001 2.21428 A55 1.87297 0.00000 0.00002 -0.00001 0.00002 1.87298 A56 1.76764 -0.00000 -0.00004 -0.00001 -0.00005 1.76759 A57 2.01456 -0.00001 -0.00002 -0.00006 -0.00008 2.01448 A58 1.87709 0.00000 0.00001 0.00001 0.00002 1.87711 A59 1.87906 -0.00000 0.00003 0.00001 0.00003 1.87909 A60 2.04204 0.00001 0.00001 0.00005 0.00005 2.04209 A61 1.72806 0.00000 0.00001 0.00002 0.00003 1.72809 A62 1.99617 -0.00000 -0.00001 -0.00002 -0.00003 1.99614 A63 1.91967 0.00000 0.00003 -0.00002 0.00001 1.91968 A64 1.97750 0.00000 -0.00001 0.00003 0.00002 1.97751 A65 1.93254 -0.00000 -0.00001 -0.00001 -0.00002 1.93252 A66 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90454 A67 1.99421 0.00001 -0.00002 0.00003 0.00001 1.99422 A68 1.61942 0.00001 0.00003 0.00003 0.00006 1.61948 A69 1.50995 -0.00000 -0.00001 -0.00002 -0.00003 1.50992 A70 1.46347 -0.00001 -0.00001 -0.00001 -0.00001 1.46346 A71 1.71436 -0.00000 -0.00003 -0.00000 -0.00003 1.71433 A72 2.08670 0.00001 0.00002 0.00002 0.00004 2.08674 A73 1.91137 -0.00000 -0.00001 0.00000 -0.00001 1.91136 A74 1.85856 0.00001 0.00005 0.00002 0.00007 1.85863 A75 1.80061 -0.00000 -0.00001 -0.00002 -0.00003 1.80057 A76 1.92376 -0.00001 -0.00003 -0.00003 -0.00006 1.92370 A77 1.87368 -0.00000 -0.00003 0.00001 -0.00002 1.87366 A78 2.01073 0.00000 0.00001 0.00000 0.00002 2.01075 A79 1.82693 0.00000 0.00003 0.00001 0.00004 1.82697 A80 1.95314 -0.00000 -0.00005 -0.00001 -0.00005 1.95309 A81 1.88642 -0.00000 -0.00000 0.00001 0.00001 1.88643 A82 1.88248 0.00000 0.00001 -0.00001 -0.00000 1.88248 A83 1.90035 -0.00000 -0.00000 -0.00002 -0.00002 1.90033 A84 2.01742 0.00000 -0.00000 0.00000 0.00000 2.01742 A85 1.73115 0.00000 -0.00003 0.00001 -0.00002 1.73113 A86 2.02760 -0.00000 0.00002 -0.00001 0.00001 2.02760 A87 1.89484 -0.00000 0.00001 -0.00002 -0.00000 1.89483 A88 1.87430 0.00000 -0.00001 0.00001 -0.00000 1.87430 A89 1.90916 0.00000 0.00001 0.00001 0.00001 1.90917 A90 1.87038 -0.00000 -0.00000 -0.00001 -0.00001 1.87037 A91 1.85904 0.00001 0.00001 -0.00002 -0.00000 1.85903 A92 1.74132 0.00001 -0.00000 0.00001 0.00001 1.74133 A93 2.17045 -0.00000 -0.00001 0.00001 0.00000 2.17045 A94 1.95992 -0.00001 -0.00003 -0.00001 -0.00004 1.95988 A95 1.81409 0.00000 0.00003 0.00001 0.00005 1.81414 A96 2.04649 -0.00000 -0.00006 0.00002 -0.00004 2.04644 A97 1.93848 0.00000 0.00002 -0.00001 0.00001 1.93849 A98 1.86812 -0.00000 -0.00002 -0.00000 -0.00002 1.86810 A99 1.93731 -0.00000 0.00000 -0.00002 -0.00002 1.93729 A100 1.90342 0.00000 -0.00000 0.00000 -0.00000 1.90342 A101 1.89845 -0.00000 -0.00001 0.00000 -0.00001 1.89844 A102 1.91774 0.00001 0.00001 0.00003 0.00004 1.91778 A103 2.04627 0.00001 -0.00002 0.00004 0.00002 2.04629 A104 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A105 1.87056 -0.00000 -0.00000 -0.00000 -0.00001 1.87055 A106 1.93690 0.00000 -0.00000 -0.00001 -0.00001 1.93689 A107 1.91651 -0.00000 0.00000 -0.00001 -0.00001 1.91650 A108 1.90477 0.00000 0.00000 0.00001 0.00001 1.90478 A109 1.90102 0.00000 0.00000 0.00001 0.00001 1.90104 A110 3.22431 -0.00000 -0.00004 -0.00002 -0.00006 3.22425 A111 3.17783 -0.00001 -0.00003 -0.00001 -0.00004 3.17779 A112 2.88179 -0.00000 0.00001 -0.00001 0.00000 2.88179 A113 3.05327 -0.00000 0.00005 0.00001 0.00005 3.05332 D1 0.10319 0.00001 -0.00019 0.00019 0.00000 0.10319 D2 2.47031 0.00001 -0.00019 0.00016 -0.00003 2.47028 D3 -1.94800 0.00001 -0.00017 0.00016 -0.00001 -1.94801 D4 -0.60873 -0.00000 0.00019 -0.00012 0.00006 -0.60867 D5 -2.99906 0.00000 0.00017 -0.00014 0.00003 -2.99903 D6 1.41642 -0.00000 0.00018 -0.00012 0.00005 1.41648 D7 0.67430 -0.00000 -0.00003 0.00013 0.00010 0.67440 D8 -1.40311 0.00001 -0.00003 0.00013 0.00010 -1.40301 D9 2.81788 -0.00001 -0.00006 0.00007 0.00001 2.81789 D10 3.05707 0.00002 0.00001 0.00004 0.00005 3.05712 D11 -1.17206 0.00001 -0.00002 0.00003 0.00001 -1.17204 D12 0.87227 0.00002 -0.00000 0.00005 0.00005 0.87231 D13 -1.08222 0.00001 -0.00001 0.00002 0.00002 -1.08220 D14 0.97184 0.00000 -0.00003 0.00002 -0.00001 0.97182 D15 3.01616 0.00001 -0.00002 0.00004 0.00002 3.01618 D16 0.96845 -0.00000 -0.00001 -0.00001 -0.00002 0.96843 D17 3.02251 -0.00000 -0.00004 -0.00002 -0.00005 3.02245 D18 -1.21636 0.00000 -0.00002 0.00000 -0.00002 -1.21638 D19 2.48705 0.00004 0.00001 0.00009 0.00010 2.48715 D20 -1.74654 0.00002 -0.00003 0.00009 0.00007 -1.74647 D21 0.29026 0.00000 -0.00003 0.00004 0.00001 0.29027 D22 -0.82785 0.00000 0.00004 0.00000 0.00004 -0.82781 D23 -2.79301 -0.00000 0.00004 -0.00001 0.00003 -2.79297 D24 1.26662 -0.00000 0.00008 -0.00003 0.00005 1.26667 D25 -2.98325 0.00000 0.00003 -0.00001 0.00002 -2.98323 D26 1.33478 0.00000 0.00003 -0.00002 0.00001 1.33479 D27 -0.88877 -0.00000 0.00006 -0.00004 0.00002 -0.88875 D28 1.30016 0.00000 0.00002 0.00001 0.00003 1.30019 D29 -0.66500 -0.00000 0.00002 -0.00000 0.00002 -0.66498 D30 -2.88855 -0.00000 0.00006 -0.00002 0.00003 -2.88852 D31 2.43341 0.00000 0.00006 -0.00004 0.00002 2.43343 D32 -1.82221 0.00001 0.00007 -0.00005 0.00002 -1.82219 D33 0.21148 0.00000 0.00005 -0.00007 -0.00002 0.21146 D34 0.48301 0.00001 -0.00014 0.00006 -0.00008 0.48293 D35 -3.02965 0.00001 -0.00008 -0.00001 -0.00010 -3.02975 D36 2.55102 0.00002 -0.00011 0.00009 -0.00001 2.55101 D37 -0.96164 0.00001 -0.00005 0.00002 -0.00003 -0.96167 D38 -1.52744 0.00001 -0.00013 0.00006 -0.00007 -1.52751 D39 1.24309 0.00001 -0.00008 -0.00001 -0.00009 1.24300 D40 -0.61562 -0.00001 -0.00004 0.00005 0.00001 -0.61561 D41 -2.72340 -0.00001 -0.00003 0.00001 -0.00002 -2.72341 D42 1.40964 -0.00001 -0.00004 0.00004 0.00000 1.40964 D43 -2.76833 0.00000 -0.00007 -0.00002 -0.00008 -2.76841 D44 1.40708 -0.00000 -0.00005 -0.00006 -0.00011 1.40697 D45 -0.74307 -0.00000 -0.00007 -0.00002 -0.00009 -0.74316 D46 1.41666 0.00001 -0.00003 0.00001 -0.00001 1.41665 D47 -0.69112 0.00001 -0.00001 -0.00002 -0.00003 -0.69115 D48 -2.84127 0.00001 -0.00003 0.00001 -0.00002 -2.84128 D49 -0.25948 -0.00000 0.00004 -0.00006 -0.00002 -0.25950 D50 2.83372 -0.00001 0.00006 -0.00005 0.00002 2.83374 D51 -3.10392 0.00000 -0.00000 -0.00001 -0.00002 -3.10393 D52 -0.01072 -0.00000 0.00002 0.00001 0.00002 -0.01069 D53 -2.82766 0.00000 -0.00002 0.00004 0.00002 -2.82764 D54 0.34599 0.00000 -0.00009 0.00006 -0.00003 0.34596 D55 -0.01655 -0.00000 0.00002 -0.00002 -0.00000 -0.01655 D56 -3.12609 -0.00000 -0.00005 -0.00001 -0.00006 -3.12614 D57 0.03345 0.00000 -0.00005 0.00001 -0.00003 0.03342 D58 -2.94869 0.00000 0.00011 -0.00005 0.00006 -2.94863 D59 3.12584 0.00000 -0.00003 0.00003 0.00001 3.12585 D60 0.14371 -0.00000 0.00013 -0.00004 0.00010 0.14381 D61 2.95910 -0.00000 -0.00001 -0.00004 -0.00005 2.95905 D62 -0.04313 -0.00000 0.00006 -0.00003 0.00003 -0.04310 D63 -0.39035 -0.00000 -0.00021 0.00004 -0.00017 -0.39052 D64 2.89060 -0.00001 -0.00014 0.00005 -0.00009 2.89051 D65 0.96192 0.00000 -0.00010 0.00000 -0.00009 0.96183 D66 -2.27385 0.00000 -0.00004 0.00001 -0.00003 -2.27388 D67 -1.95594 0.00001 0.00012 -0.00009 0.00004 -1.95591 D68 1.09148 0.00001 0.00017 -0.00008 0.00010 1.09158 D69 -1.95914 0.00000 -0.00015 0.00001 -0.00013 -1.95927 D70 -0.00790 0.00000 -0.00014 -0.00000 -0.00014 -0.00804 D71 1.98712 0.00000 -0.00015 0.00002 -0.00013 1.98698 D72 1.35683 0.00000 0.00008 -0.00011 -0.00003 1.35680 D73 -2.97512 0.00000 0.00008 -0.00012 -0.00004 -2.97516 D74 -0.98010 0.00000 0.00008 -0.00011 -0.00003 -0.98013 D75 -0.03504 -0.00000 0.00005 -0.00002 0.00003 -0.03500 D76 -3.13853 -0.00000 0.00006 0.00001 0.00007 -3.13846 D77 2.95400 0.00000 -0.00002 -0.00003 -0.00005 2.95395 D78 -0.14949 0.00000 -0.00001 -0.00000 -0.00002 -0.14951 D79 0.03699 0.00000 -0.00005 0.00003 -0.00002 0.03697 D80 -3.13661 0.00000 0.00002 0.00001 0.00004 -3.13658 D81 -2.98250 0.00000 0.00001 0.00004 0.00005 -2.98244 D82 0.12708 0.00000 0.00008 0.00003 0.00011 0.12719 D83 -3.05308 -0.00000 -0.00026 -0.00004 -0.00031 -3.05338 D84 0.08808 -0.00000 -0.00005 -0.00001 -0.00007 0.08802 D85 0.12285 -0.00000 -0.00026 -0.00002 -0.00027 0.12258 D86 -3.01918 -0.00000 -0.00004 0.00001 -0.00003 -3.01921 D87 -3.09374 0.00000 -0.00001 0.00003 0.00002 -3.09372 D88 0.02000 0.00000 0.00006 0.00001 0.00007 0.02007 D89 0.04739 0.00000 0.00021 0.00006 0.00027 0.04766 D90 -3.12205 0.00000 0.00028 0.00004 0.00033 -3.12173 D91 -2.99670 0.00000 0.00018 0.00016 0.00035 -2.99635 D92 -0.46936 0.00001 0.00132 0.00008 0.00141 -0.46795 D93 0.17157 0.00000 0.00011 0.00018 0.00029 0.17186 D94 2.69891 0.00001 0.00125 0.00010 0.00136 2.70026 D95 -0.06208 0.00000 0.00001 0.00001 0.00001 -0.06207 D96 3.05098 0.00000 0.00008 -0.00001 0.00007 3.05105 D97 3.09245 -0.00000 0.00001 -0.00005 -0.00004 3.09241 D98 -0.01065 -0.00000 -0.00008 -0.00003 -0.00010 -0.01075 D99 0.77220 0.00001 0.00000 -0.00003 -0.00003 0.77217 D100 2.89362 0.00000 -0.00001 -0.00003 -0.00004 2.89359 D101 -1.24316 0.00001 -0.00003 -0.00002 -0.00005 -1.24320 D102 -1.18983 0.00000 -0.00001 -0.00003 -0.00003 -1.18987 D103 0.93159 0.00000 -0.00002 -0.00003 -0.00004 0.93155 D104 3.07799 0.00000 -0.00004 -0.00002 -0.00005 3.07794 D105 2.97773 -0.00000 -0.00005 -0.00008 -0.00013 2.97759 D106 -1.18404 -0.00001 -0.00006 -0.00008 -0.00014 -1.18418 D107 0.96237 -0.00001 -0.00008 -0.00007 -0.00015 0.96222 D108 -2.70398 -0.00000 -0.00003 -0.00004 -0.00007 -2.70405 D109 -0.61284 -0.00000 0.00000 -0.00008 -0.00007 -0.61292 D110 1.50175 0.00001 0.00004 -0.00002 0.00002 1.50177 D111 2.67950 0.00001 0.00023 0.00015 0.00038 2.67987 D112 0.32252 0.00001 0.00023 0.00015 0.00038 0.32290 D113 -1.55929 -0.00000 0.00019 0.00014 0.00033 -1.55896 D114 0.36980 0.00000 0.00018 -0.00001 0.00017 0.36998 D115 2.43990 0.00000 0.00017 -0.00002 0.00015 2.44005 D116 -1.82255 0.00000 0.00016 0.00000 0.00016 -1.82239 D117 -3.03750 -0.00000 0.00020 -0.00002 0.00018 -3.03732 D118 -0.96740 -0.00000 0.00019 -0.00003 0.00016 -0.96724 D119 1.05333 -0.00000 0.00018 -0.00001 0.00017 1.05350 D120 -2.55311 0.00000 0.00015 -0.00010 0.00005 -2.55305 D121 -0.51179 0.00000 0.00019 -0.00007 0.00012 -0.51167 D122 1.53895 0.00000 0.00020 -0.00009 0.00011 1.53906 D123 -0.51968 -0.00000 0.00016 -0.00011 0.00005 -0.51963 D124 1.52164 -0.00000 0.00020 -0.00008 0.00012 1.52176 D125 -2.71081 0.00000 0.00021 -0.00010 0.00010 -2.71070 D126 1.51283 -0.00000 0.00014 -0.00009 0.00006 1.51289 D127 -2.72904 -0.00000 0.00018 -0.00006 0.00012 -2.72891 D128 -0.67830 0.00000 0.00019 -0.00008 0.00011 -0.67819 D129 -2.97308 -0.00000 -0.00000 -0.00009 -0.00009 -2.97318 D130 -0.90400 -0.00000 0.00002 -0.00006 -0.00004 -0.90404 D131 1.15142 -0.00000 0.00002 -0.00008 -0.00007 1.15136 D132 0.42832 0.00000 -0.00002 -0.00008 -0.00010 0.42822 D133 2.49740 0.00000 0.00001 -0.00005 -0.00004 2.49735 D134 -1.73037 0.00000 0.00000 -0.00007 -0.00007 -1.73043 D135 -3.02801 -0.00000 -0.00006 -0.00000 -0.00006 -3.02807 D136 -1.00710 -0.00000 -0.00006 -0.00001 -0.00007 -1.00717 D137 1.03513 -0.00000 -0.00006 -0.00000 -0.00006 1.03507 D138 0.20190 -0.00000 -0.00010 -0.00001 -0.00011 0.20179 D139 2.22282 -0.00000 -0.00010 -0.00002 -0.00013 2.22269 D140 -2.01814 -0.00000 -0.00011 -0.00001 -0.00012 -2.01825 D141 -1.37210 0.00000 -0.00011 -0.00022 -0.00033 -1.37243 D142 0.60397 -0.00000 -0.00013 -0.00023 -0.00036 0.60362 D143 2.99344 -0.00001 -0.00014 -0.00021 -0.00035 2.99309 D144 1.21811 -0.00000 -0.00049 -0.00002 -0.00051 1.21761 D145 -2.98906 -0.00000 -0.00050 -0.00002 -0.00052 -2.98958 D146 -0.89634 -0.00000 -0.00049 -0.00000 -0.00049 -0.89683 D147 0.83616 0.00000 0.00002 -0.00006 -0.00004 0.83612 D148 2.92676 -0.00000 0.00003 -0.00008 -0.00005 2.92671 D149 -1.28272 -0.00000 0.00003 -0.00007 -0.00005 -1.28276 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001967 0.001800 NO RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-3.599692D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:49:13 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.080903 14.151909 -1.567744 2 8 0 21.016201 13.882245 -2.691951 3 8 0 20.157783 13.493324 -0.196678 4 8 0 20.057406 15.798014 -1.225723 5 6 0 20.752435 16.755469 -2.030659 6 1 0 20.677792 16.492479 -3.090368 7 1 0 21.814418 16.766707 -1.757816 8 6 0 20.210153 18.159142 -1.789724 9 1 0 20.836478 18.855425 -2.364407 10 8 0 18.826887 18.289127 -2.280136 11 6 0 18.074006 19.101486 -1.410862 12 1 0 17.423091 19.763788 -1.984683 13 7 0 17.165085 18.208825 -0.590177 14 6 0 17.504768 16.922771 -0.319459 15 1 0 18.290664 16.395062 -0.844019 16 7 0 16.807497 16.422864 0.688768 17 6 0 15.931017 17.420355 1.076954 18 6 0 14.821122 17.384402 1.966591 19 8 0 14.350232 16.426210 2.588997 20 7 0 14.218987 18.663108 2.045967 21 1 0 13.468729 18.731991 2.725193 22 6 0 14.577112 19.762483 1.291014 23 7 0 13.918951 20.930568 1.548073 24 1 0 14.111471 21.675500 0.891824 25 1 0 12.983422 20.910823 1.928666 26 7 0 15.524022 19.739903 0.378246 27 6 0 16.168490 18.555029 0.300474 28 6 0 20.084338 18.619533 -0.335304 29 1 0 19.597773 17.818735 0.216742 30 6 0 19.073268 19.770390 -0.470593 31 1 0 18.650416 20.087893 0.483834 32 1 0 19.532655 20.634263 -0.964989 33 8 0 21.289502 18.906812 0.308892 34 78 0 17.445190 14.617383 1.444426 35 7 0 19.363513 15.324519 1.789990 36 7 0 15.434792 13.979500 1.266103 37 7 0 18.332663 12.741180 1.701544 38 1 0 17.731162 11.939834 1.512507 39 1 0 19.068720 12.796835 0.942231 40 1 0 18.785933 12.576910 2.601598 41 1 0 15.223356 13.082679 1.702875 42 1 0 14.884059 14.710041 1.749602 43 1 0 15.135571 13.931209 0.291124 44 1 0 19.528639 16.366594 1.874177 45 1 0 19.705538 14.961762 2.682348 46 1 0 19.962239 14.926340 1.044873 47 15 0 21.229910 18.756791 2.002807 48 8 0 22.608649 18.448109 2.464624 49 8 0 20.006575 17.906118 2.319410 50 8 0 20.764221 20.286678 2.402955 51 6 0 21.768585 21.298883 2.391941 52 1 0 22.093818 21.521260 1.366611 53 1 0 21.322343 22.198182 2.828354 54 1 0 22.639853 20.993203 2.979278 55 8 0 18.498053 13.942372 -2.017426 56 6 0 18.144706 14.301563 -3.355564 57 1 0 18.856367 13.880098 -4.071458 58 1 0 17.145291 13.898387 -3.545142 59 1 0 18.117077 15.393450 -3.475472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021965 0.0939472 0.0686669 Leave Link 202 at Mon Dec 8 20:49:13 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. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.9940083988 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:49:13 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:49:13 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:49:13 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000106 0.000145 0.000387 Rot= 1.000000 0.000003 -0.000003 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 Mon Dec 8 20:49:14 2025, MaxMem= 4026531840 cpu: 5.5 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52034892209 DIIS: error= 2.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52034892209 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 2.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.267 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.63D-04 OVMax= 1.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 E= -2465.52034942064 Delta-E= -0.000000498554 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2465.52034942064 IErMin= 2 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 2.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.106D+01 Coeff: -0.601D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=1.96D-05 DE=-4.99D-07 OVMax= 2.64D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.08D+00 E= -2465.52034942236 Delta-E= -0.000000001712 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2465.52034942236 IErMin= 3 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.633D+00 0.413D+00 Coeff: -0.451D-01 0.633D+00 0.413D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=8.00D-06 DE=-1.71D-09 OVMax= 2.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.09D+00 5.45D-01 E= -2465.52034942699 Delta-E= -0.000000004634 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2465.52034942699 IErMin= 4 ErrMin= 4.65D-07 ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.196D+00 0.220D+00 0.600D+00 Coeff: -0.158D-01 0.196D+00 0.220D+00 0.600D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.93D-06 DE=-4.63D-09 OVMax= 7.40D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.09D+00 6.06D-01 7.76D-01 E= -2465.52034942727 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2465.52034942727 IErMin= 5 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.575D-01 0.981D-01 0.392D+00 0.458D+00 Coeff: -0.531D-02 0.575D-01 0.981D-01 0.392D+00 0.458D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.40D-06 DE=-2.82D-10 OVMax= 3.24D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.09D+00 6.07D-01 8.54D-01 6.08D-01 E= -2465.52034942737 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 5.43D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2465.52034942737 IErMin= 6 ErrMin= 5.43D-08 ErrMax= 5.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-03 0.105D-03 0.189D-01 0.119D+00 0.256D+00 0.606D+00 Coeff: -0.405D-03 0.105D-03 0.189D-01 0.119D+00 0.256D+00 0.606D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=3.40D-07 DE=-9.91D-11 OVMax= 7.76D-07 SCF Done: E(RB3LYP) = -2465.52034943 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0386 KE= 2.373858346861D+03 PE=-1.563357645441D+04 EE= 5.862203749723D+03 Leave Link 502 at Mon Dec 8 20:49:32 2025, MaxMem= 4026531840 cpu: 448.7 elap: 18.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:49:33 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 8 20:49:33 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:49:33 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=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 252.2 elap: 10.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35591441D+00 3.78097213D-03 4.89508237D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000121 -0.000000976 -0.000009038 2 8 0.000000398 -0.000001652 0.000003209 3 8 -0.000008076 -0.000002913 -0.000004729 4 8 0.000000963 0.000002742 -0.000002222 5 6 0.000007036 0.000003298 0.000011132 6 1 -0.000000038 0.000001240 -0.000002881 7 1 -0.000001342 -0.000003264 -0.000001470 8 6 0.000004300 -0.000016664 -0.000000717 9 1 0.000001615 0.000001311 0.000002752 10 8 -0.000016689 -0.000006207 -0.000002951 11 6 0.000010211 0.000006487 -0.000000271 12 1 0.000000102 0.000001366 0.000000931 13 7 -0.000002993 -0.000012628 -0.000004971 14 6 -0.000008816 -0.000002378 0.000009675 15 1 -0.000000242 0.000000392 0.000000598 16 7 -0.000001572 -0.000005854 0.000005017 17 6 0.000002313 0.000009057 -0.000003870 18 6 -0.000002149 -0.000001401 0.000000079 19 8 0.000000947 0.000000920 -0.000001321 20 7 -0.000001110 -0.000002346 0.000000558 21 1 -0.000000807 0.000000149 -0.000002013 22 6 0.000001255 0.000005032 -0.000001753 23 7 -0.000000949 -0.000001233 -0.000006973 24 1 -0.000000987 -0.000000910 -0.000001007 25 1 0.000002634 0.000000231 0.000002498 26 7 -0.000001855 0.000003331 0.000002502 27 6 0.000000439 0.000005761 -0.000005169 28 6 -0.000011734 0.000025753 0.000004169 29 1 0.000003065 -0.000000281 0.000001716 30 6 0.000009368 -0.000010975 0.000005240 31 1 -0.000000663 0.000001741 -0.000001308 32 1 0.000000638 -0.000000204 -0.000001445 33 8 0.000000597 -0.000003080 -0.000032701 34 78 0.000003194 0.000001346 0.000001872 35 7 -0.000006604 -0.000005779 0.000005708 36 7 0.000001376 0.000002117 0.000000367 37 7 0.000003739 0.000003873 -0.000004865 38 1 0.000001011 -0.000001109 -0.000000863 39 1 -0.000002177 -0.000001520 0.000001848 40 1 -0.000000644 0.000002558 0.000001389 41 1 -0.000000474 -0.000000091 0.000000203 42 1 -0.000001297 -0.000001467 -0.000000226 43 1 0.000000350 0.000000277 -0.000000099 44 1 0.000005906 -0.000000464 -0.000002309 45 1 0.000000156 0.000001929 0.000002520 46 1 0.000000346 0.000005629 0.000002803 47 15 -0.000022082 0.000008383 0.000030779 48 8 0.000003545 0.000004351 -0.000001558 49 8 0.000005440 0.000004884 -0.000001261 50 8 0.000009596 -0.000020065 -0.000003652 51 6 0.000000235 0.000004472 0.000002531 52 1 0.000000820 -0.000000602 0.000000454 53 1 -0.000001552 -0.000000697 -0.000002385 54 1 -0.000001063 -0.000000707 -0.000001071 55 8 0.000015905 -0.000003458 0.000001836 56 6 -0.000002984 0.000002788 0.000001102 57 1 0.000000363 -0.000000910 0.000000768 58 1 0.000000606 -0.000000857 0.000001012 59 1 0.000000549 -0.000000726 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032701 RMS 0.000006207 Leave Link 716 at Mon Dec 8 20:49:44 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041431 RMS 0.000006628 Search for a local minimum. Step number 139 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66283D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= -5.25D-08 DEPred=-3.60D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.63D-03 DXMaxT set to 1.68D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 -1 1 0 -1 -1 0 ITU= 1 0 0 -1 -1 1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 Eigenvalues --- 0.00112 0.00174 0.00185 0.00256 0.00332 Eigenvalues --- 0.00389 0.00428 0.00460 0.00661 0.00784 Eigenvalues --- 0.00918 0.01129 0.01292 0.01431 0.01570 Eigenvalues --- 0.01587 0.01682 0.01840 0.01897 0.02010 Eigenvalues --- 0.02156 0.02317 0.02459 0.02547 0.02769 Eigenvalues --- 0.02975 0.03229 0.03381 0.03451 0.03590 Eigenvalues --- 0.03779 0.03834 0.04039 0.04102 0.04443 Eigenvalues --- 0.04717 0.04956 0.05127 0.05457 0.05613 Eigenvalues --- 0.05808 0.06069 0.06237 0.06296 0.06524 Eigenvalues --- 0.07096 0.07290 0.07828 0.08679 0.09109 Eigenvalues --- 0.09881 0.09929 0.10250 0.10351 0.10472 Eigenvalues --- 0.11015 0.11566 0.11820 0.12019 0.12320 Eigenvalues --- 0.12659 0.12879 0.14150 0.14460 0.14934 Eigenvalues --- 0.14980 0.15073 0.15349 0.15608 0.15727 Eigenvalues --- 0.15768 0.15858 0.15952 0.15983 0.16017 Eigenvalues --- 0.16044 0.16080 0.16105 0.16301 0.16496 Eigenvalues --- 0.16594 0.16688 0.16855 0.17154 0.17727 Eigenvalues --- 0.18444 0.18962 0.19358 0.19769 0.20598 Eigenvalues --- 0.21340 0.21668 0.22491 0.22627 0.23497 Eigenvalues --- 0.23853 0.24420 0.24561 0.24608 0.24820 Eigenvalues --- 0.25027 0.25239 0.25920 0.26444 0.26989 Eigenvalues --- 0.27567 0.27727 0.28935 0.29595 0.30465 Eigenvalues --- 0.31274 0.32393 0.33104 0.33560 0.33793 Eigenvalues --- 0.34121 0.34189 0.34310 0.34326 0.34345 Eigenvalues --- 0.34362 0.34471 0.34517 0.34627 0.34662 Eigenvalues --- 0.34743 0.35131 0.35374 0.35772 0.36068 Eigenvalues --- 0.36468 0.36604 0.37135 0.39353 0.39802 Eigenvalues --- 0.40721 0.42121 0.42558 0.42883 0.43217 Eigenvalues --- 0.43280 0.43422 0.43523 0.43727 0.43954 Eigenvalues --- 0.44082 0.44302 0.44528 0.45745 0.46120 Eigenvalues --- 0.47151 0.48450 0.49774 0.49919 0.51543 Eigenvalues --- 0.53290 0.55397 0.56833 0.59475 0.62724 Eigenvalues --- 0.65160 0.65588 0.66730 0.67400 0.73038 Eigenvalues --- 0.80199 0.91769 1.21677 1.38118 5.57413 Eigenvalues --- 12.20672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.56281884D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.25D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1055651267D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.31D-09 Info= 0 Equed=N FErr= 6.11D-11 BErr= 6.26D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.79D-09 Info= 0 Equed=N FErr= 3.53D-11 BErr= 9.92D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.75D-09 Info= 0 Equed=N FErr= 7.01D-12 BErr= 6.25D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.77D-09 Info= 0 Equed=N FErr= 4.28D-12 BErr= 7.44D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.40D-08 Info= 0 Equed=N FErr= 1.11D-12 BErr= 5.90D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.35D-08 Info= 0 Equed=N FErr= 3.26D-13 BErr= 1.03D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.65D-08 Info= 0 Equed=N FErr= 2.20D-13 BErr= 7.60D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 8.23D-08 Info= 0 Equed=N FErr= 5.56D-14 BErr= 0.00D+00 DIIS inversion failure, remove point 3. InvSVX: RCond= 1.73D-06 Info= 0 Equed=N FErr= 2.70D-15 BErr= 0.00D+00 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49725 -0.49725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023041 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.12D-03 DCOld= 1.00D+10 DXMaxT= 1.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81013 -0.00000 -0.00000 -0.00000 -0.00001 2.81013 R2 2.87801 -0.00000 0.00000 -0.00000 0.00000 2.87801 R3 3.17743 0.00001 0.00003 0.00001 0.00004 3.17747 R4 3.13463 -0.00001 -0.00002 -0.00003 -0.00005 3.13458 R5 2.70416 -0.00001 -0.00002 -0.00000 -0.00002 2.70414 R6 2.06812 0.00000 0.00001 0.00000 0.00001 2.06813 R7 2.07214 -0.00000 -0.00000 -0.00001 -0.00001 2.07213 R8 2.87985 0.00000 0.00000 -0.00002 -0.00001 2.87983 R9 2.07642 0.00000 0.00000 0.00000 0.00000 2.07643 R10 2.78427 0.00001 0.00001 0.00002 0.00003 2.78430 R11 2.89266 0.00001 0.00002 0.00001 0.00003 2.89269 R12 2.66069 0.00000 -0.00004 -0.00001 -0.00005 2.66064 R13 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R14 2.86373 0.00001 0.00005 0.00000 0.00005 2.86378 R15 2.88458 -0.00000 -0.00000 0.00001 0.00000 2.88458 R16 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R17 2.60914 -0.00000 -0.00000 -0.00001 -0.00001 2.60912 R18 2.04516 -0.00000 0.00000 0.00000 0.00001 2.04517 R19 2.50174 -0.00000 -0.00000 -0.00001 -0.00001 2.50173 R20 2.61431 0.00000 0.00000 0.00001 0.00001 2.61433 R21 3.89001 -0.00000 0.00001 -0.00000 0.00001 3.89002 R22 2.68887 -0.00000 0.00000 -0.00000 -0.00000 2.68887 R23 2.63669 -0.00000 0.00000 0.00001 0.00001 2.63670 R24 2.33537 -0.00000 0.00000 0.00000 0.00000 2.33537 R25 2.67512 0.00000 -0.00000 -0.00000 -0.00001 2.67511 R26 1.91691 -0.00000 -0.00000 -0.00000 -0.00000 1.91691 R27 2.60949 0.00000 0.00001 0.00001 0.00002 2.60951 R28 2.57979 -0.00000 -0.00004 0.00000 -0.00003 2.57975 R29 2.48576 -0.00000 0.00000 -0.00001 -0.00000 2.48576 R30 1.91101 -0.00000 -0.00001 -0.00000 -0.00001 1.91100 R31 1.90896 -0.00000 -0.00001 -0.00000 -0.00001 1.90894 R32 2.55310 0.00000 0.00000 0.00001 0.00001 2.55311 R33 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05519 R34 2.90615 -0.00001 0.00001 -0.00003 -0.00002 2.90613 R35 2.63882 -0.00001 -0.00001 -0.00001 -0.00002 2.63880 R36 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R37 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 R38 3.21554 0.00003 0.00005 0.00007 0.00012 3.21565 R39 3.91836 0.00000 -0.00000 0.00001 0.00000 3.91836 R40 3.99997 -0.00000 -0.00002 -0.00000 -0.00002 3.99995 R41 3.95213 -0.00000 -0.00002 -0.00001 -0.00003 3.95210 R42 2.00014 0.00000 -0.00001 0.00000 -0.00000 2.00014 R43 1.93166 0.00000 0.00000 0.00000 0.00001 1.93167 R44 1.95677 -0.00000 -0.00001 -0.00002 -0.00002 1.95675 R45 1.92693 0.00000 -0.00000 0.00000 -0.00000 1.92693 R46 1.95545 -0.00000 -0.00000 0.00000 0.00000 1.95545 R47 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 R48 1.92687 0.00000 -0.00000 0.00000 0.00000 1.92687 R49 2.00118 -0.00000 0.00001 0.00001 0.00002 2.00120 R50 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 R51 2.80895 0.00000 0.00000 0.00000 0.00000 2.80895 R52 2.87861 -0.00001 -0.00002 -0.00001 -0.00003 2.87859 R53 3.11520 -0.00002 -0.00001 -0.00004 -0.00005 3.11515 R54 2.69472 0.00000 0.00002 0.00000 0.00002 2.69474 R55 2.07572 -0.00000 -0.00000 -0.00000 -0.00001 2.07571 R56 2.06865 -0.00000 -0.00000 -0.00000 -0.00001 2.06864 R57 2.06794 -0.00000 -0.00001 -0.00000 -0.00001 2.06794 R58 2.70203 0.00000 0.00001 -0.00000 0.00000 2.70204 R59 2.06716 -0.00000 0.00000 0.00000 0.00000 2.06716 R60 2.06778 -0.00000 -0.00000 -0.00000 -0.00000 2.06778 R61 2.07643 -0.00000 -0.00000 -0.00000 -0.00001 2.07642 A1 2.17781 0.00000 0.00000 -0.00000 0.00000 2.17781 A2 1.91782 -0.00000 -0.00001 0.00000 -0.00001 1.91781 A3 1.95230 0.00000 0.00001 0.00001 0.00002 1.95232 A4 1.81412 0.00001 -0.00002 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-0.67817 D129 -2.97318 -0.00000 -0.00005 0.00004 -0.00001 -2.97318 D130 -0.90404 -0.00000 -0.00002 0.00005 0.00003 -0.90401 D131 1.15136 -0.00000 -0.00003 0.00006 0.00003 1.15138 D132 0.42822 0.00000 -0.00005 0.00009 0.00004 0.42827 D133 2.49735 0.00000 -0.00002 0.00010 0.00008 2.49743 D134 -1.73043 0.00000 -0.00003 0.00011 0.00008 -1.73036 D135 -3.02807 -0.00000 -0.00003 -0.00002 -0.00005 -3.02812 D136 -1.00717 -0.00000 -0.00004 -0.00002 -0.00006 -1.00723 D137 1.03507 -0.00000 -0.00003 -0.00002 -0.00005 1.03502 D138 0.20179 -0.00000 -0.00006 -0.00003 -0.00008 0.20171 D139 2.22269 -0.00000 -0.00006 -0.00003 -0.00009 2.22260 D140 -2.01825 -0.00000 -0.00006 -0.00002 -0.00008 -2.01834 D141 -1.37243 0.00000 -0.00017 0.00011 -0.00006 -1.37249 D142 0.60362 -0.00000 -0.00018 0.00009 -0.00009 0.60353 D143 2.99309 -0.00000 -0.00017 0.00010 -0.00007 2.99302 D144 1.21761 -0.00000 -0.00025 -0.00027 -0.00052 1.21708 D145 -2.98958 -0.00000 -0.00026 -0.00027 -0.00053 -2.99011 D146 -0.89683 -0.00000 -0.00024 -0.00027 -0.00051 -0.89735 D147 0.83612 0.00000 -0.00002 0.00003 0.00001 0.83613 D148 2.92671 -0.00000 -0.00002 0.00002 -0.00001 2.92670 D149 -1.28276 0.00000 -0.00002 0.00002 -0.00000 -1.28276 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.781435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.523 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6814 -DE/DX = 0.0 ! ! R4 R(1,55) 1.6588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.431 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5239 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0988 -DE/DX = 0.0 ! ! R10 R(8,10) 1.4734 -DE/DX = 0.0 ! ! R11 R(8,28) 1.5307 -DE/DX = 0.0 ! ! R12 R(10,11) 1.408 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5154 -DE/DX = 0.0 ! ! R15 R(11,30) 1.5265 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3574 -DE/DX = 0.0 ! ! R17 R(13,27) 1.3807 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0823 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3239 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R21 R(16,34) 2.0585 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4229 -DE/DX = 0.0 ! ! R23 R(17,27) 1.3953 -DE/DX = 0.0 ! ! R24 R(18,19) 1.2358 -DE/DX = 0.0 ! ! R25 R(18,20) 1.4156 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0144 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3809 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3652 -DE/DX = 0.0 ! ! R29 R(22,26) 1.3154 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0113 -DE/DX = 0.0 ! ! R31 R(23,25) 1.0102 -DE/DX = 0.0 ! ! R32 R(26,27) 1.351 -DE/DX = 0.0 ! ! R33 R(28,29) 1.0876 -DE/DX = 0.0 ! ! R34 R(28,30) 1.5379 -DE/DX = 0.0 ! ! R35 R(28,33) 1.3964 -DE/DX = 0.0 ! ! R36 R(30,31) 1.0911 -DE/DX = 0.0 ! ! R37 R(30,32) 1.0962 -DE/DX = 0.0 ! ! R38 R(33,47) 1.7016 -DE/DX = 0.0 ! ! R39 R(34,35) 2.0735 -DE/DX = 0.0 ! ! R40 R(34,36) 2.1167 -DE/DX = 0.0 ! ! R41 R(34,37) 2.0914 -DE/DX = 0.0 ! ! R42 R(35,44) 1.0584 -DE/DX = 0.0 ! ! R43 R(35,45) 1.0222 -DE/DX = 0.0 ! ! R44 R(35,46) 1.0355 -DE/DX = 0.0 ! ! R45 R(36,41) 1.0197 -DE/DX = 0.0 ! ! R46 R(36,42) 1.0348 -DE/DX = 0.0 ! ! R47 R(36,43) 1.021 -DE/DX = 0.0 ! ! R48 R(37,38) 1.0197 -DE/DX = 0.0 ! ! R49 R(37,39) 1.059 -DE/DX = 0.0 ! ! R50 R(37,40) 1.021 -DE/DX = 0.0 ! ! R51 R(47,48) 1.4864 -DE/DX = 0.0 ! ! R52 R(47,49) 1.5233 -DE/DX = 0.0 ! ! R53 R(47,50) 1.6485 -DE/DX = 0.0 ! ! R54 R(50,51) 1.426 -DE/DX = 0.0 ! ! R55 R(51,52) 1.0984 -DE/DX = 0.0 ! ! R56 R(51,53) 1.0947 -DE/DX = 0.0 ! ! R57 R(51,54) 1.0943 -DE/DX = 0.0 ! ! R58 R(55,56) 1.4299 -DE/DX = 0.0 ! ! R59 R(56,57) 1.0939 -DE/DX = 0.0 ! ! R60 R(56,58) 1.0942 -DE/DX = 0.0 ! ! R61 R(56,59) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.7794 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8829 -DE/DX = 0.0 ! ! A3 A(2,1,55) 111.8586 -DE/DX = 0.0 ! ! A4 A(3,1,4) 103.9416 -DE/DX = 0.0 ! ! A5 A(3,1,55) 103.7447 -DE/DX = 0.0 ! ! A6 A(4,1,55) 99.5249 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.2644 -DE/DX = 0.0 ! ! A8 A(4,5,6) 110.5339 -DE/DX = 0.0 ! ! A9 A(4,5,7) 109.7119 -DE/DX = 0.0 ! ! A10 A(4,5,8) 110.764 -DE/DX = 0.0 ! ! A11 A(6,5,7) 108.0263 -DE/DX = 0.0 ! ! A12 A(6,5,8) 110.4969 -DE/DX = 0.0 ! ! A13 A(7,5,8) 107.2085 -DE/DX = 0.0 ! ! A14 A(5,8,9) 107.3463 -DE/DX = 0.0 ! ! A15 A(5,8,10) 111.267 -DE/DX = 0.0 ! ! A16 A(5,8,28) 117.1611 -DE/DX = 0.0 ! ! A17 A(9,8,10) 107.7679 -DE/DX = 0.0 ! ! A18 A(9,8,28) 110.6832 -DE/DX = 0.0 ! ! A19 A(10,8,28) 102.2722 -DE/DX = 0.0 ! ! A20 A(8,10,11) 110.33 -DE/DX = 0.0 ! ! A21 A(10,11,12) 110.1433 -DE/DX = 0.0 ! ! A22 A(10,11,13) 108.3733 -DE/DX = 0.0 ! ! A23 A(10,11,30) 106.4446 -DE/DX = 0.0 ! ! A24 A(12,11,13) 106.5244 -DE/DX = 0.0 ! ! A25 A(12,11,30) 116.6334 -DE/DX = 0.0 ! ! A26 A(13,11,30) 108.492 -DE/DX = 0.0 ! ! A27 A(11,13,14) 121.064 -DE/DX = 0.0 ! ! A28 A(11,13,27) 129.3879 -DE/DX = 0.0 ! ! A29 A(14,13,27) 106.8302 -DE/DX = 0.0 ! ! A30 A(13,14,15) 123.1625 -DE/DX = 0.0 ! ! A31 A(13,14,16) 112.2001 -DE/DX = 0.0 ! ! A32 A(15,14,16) 124.5743 -DE/DX = 0.0 ! ! A33 A(14,16,17) 105.969 -DE/DX = 0.0 ! ! A34 A(14,16,34) 116.5901 -DE/DX = 0.0 ! ! A35 A(17,16,34) 136.5238 -DE/DX = 0.0 ! ! A36 A(16,17,18) 130.6479 -DE/DX = 0.0 ! ! A37 A(16,17,27) 108.8065 -DE/DX = 0.0 ! ! A38 A(18,17,27) 120.0829 -DE/DX = 0.0 ! ! A39 A(17,18,19) 129.1756 -DE/DX = 0.0 ! ! A40 A(17,18,20) 110.1221 -DE/DX = 0.0 ! ! A41 A(19,18,20) 120.6671 -DE/DX = 0.0 ! ! A42 A(18,20,21) 114.4237 -DE/DX = 0.0 ! ! A43 A(18,20,22) 125.3224 -DE/DX = 0.0 ! ! A44 A(21,20,22) 120.2539 -DE/DX = 0.0 ! ! A45 A(20,22,23) 116.9509 -DE/DX = 0.0 ! ! A46 A(20,22,26) 123.5316 -DE/DX = 0.0 ! ! A47 A(23,22,26) 119.4986 -DE/DX = 0.0 ! ! A48 A(22,23,24) 114.6022 -DE/DX = 0.0 ! ! A49 A(22,23,25) 120.0466 -DE/DX = 0.0 ! ! A50 A(24,23,25) 115.798 -DE/DX = 0.0 ! ! A51 A(22,26,27) 113.4772 -DE/DX = 0.0 ! ! A52 A(13,27,17) 106.1364 -DE/DX = 0.0 ! ! A53 A(13,27,26) 126.9668 -DE/DX = 0.0 ! ! A54 A(17,27,26) 126.8687 -DE/DX = 0.0 ! ! A55 A(8,28,29) 107.314 -DE/DX = 0.0 ! ! A56 A(8,28,30) 101.2756 -DE/DX = 0.0 ! ! A57 A(8,28,33) 115.4211 -DE/DX = 0.0 ! ! A58 A(29,28,30) 107.5504 -DE/DX = 0.0 ! ! A59 A(29,28,33) 107.664 -DE/DX = 0.0 ! ! A60 A(30,28,33) 117.0031 -DE/DX = 0.0 ! ! A61 A(11,30,28) 99.0122 -DE/DX = 0.0 ! ! A62 A(11,30,31) 114.3702 -DE/DX = 0.0 ! ! A63 A(11,30,32) 109.9894 -DE/DX = 0.0 ! ! A64 A(28,30,31) 113.3032 -DE/DX = 0.0 ! ! A65 A(28,30,32) 110.7253 -DE/DX = 0.0 ! ! A66 A(31,30,32) 109.1223 -DE/DX = 0.0 ! ! A67 A(28,33,47) 114.2603 -DE/DX = 0.0 ! ! A68 A(16,34,35) 92.7893 -DE/DX = 0.0 ! ! A69 A(16,34,36) 86.5121 -DE/DX = 0.0 ! ! A70 A(35,34,37) 83.8499 -DE/DX = 0.0 ! ! A71 A(36,34,37) 98.224 -DE/DX = 0.0 ! ! A72 A(34,35,44) 119.5613 -DE/DX = 0.0 ! ! A73 A(34,35,45) 109.513 -DE/DX = 0.0 ! ! A74 A(34,35,46) 106.4915 -DE/DX = 0.0 ! ! A75 A(44,35,45) 103.1652 -DE/DX = 0.0 ! ! A76 A(44,35,46) 110.2199 -DE/DX = 0.0 ! ! A77 A(45,35,46) 107.3528 -DE/DX = 0.0 ! ! A78 A(34,36,41) 115.2077 -DE/DX = 0.0 ! ! A79 A(34,36,42) 104.6774 -DE/DX = 0.0 ! ! A80 A(34,36,43) 111.9038 -DE/DX = 0.0 ! ! A81 A(41,36,42) 108.0846 -DE/DX = 0.0 ! ! A82 A(41,36,43) 107.8582 -DE/DX = 0.0 ! ! A83 A(42,36,43) 108.8809 -DE/DX = 0.0 ! ! A84 A(34,37,38) 115.5896 -DE/DX = 0.0 ! ! A85 A(34,37,39) 99.1865 -DE/DX = 0.0 ! ! A86 A(34,37,40) 116.1731 -DE/DX = 0.0 ! ! A87 A(38,37,39) 108.5658 -DE/DX = 0.0 ! ! A88 A(38,37,40) 107.3892 -DE/DX = 0.0 ! ! A89 A(39,37,40) 109.3876 -DE/DX = 0.0 ! ! A90 A(33,47,48) 107.1642 -DE/DX = 0.0 ! ! A91 A(33,47,49) 106.5148 -DE/DX = 0.0 ! ! A92 A(33,47,50) 99.7711 -DE/DX = 0.0 ! ! A93 A(48,47,49) 124.3576 -DE/DX = 0.0 ! ! A94 A(48,47,50) 112.2926 -DE/DX = 0.0 ! ! A95 A(49,47,50) 103.9424 -DE/DX = 0.0 ! ! A96 A(47,50,51) 117.2526 -DE/DX = 0.0 ! ! A97 A(50,51,52) 111.0671 -DE/DX = 0.0 ! ! A98 A(50,51,53) 107.0341 -DE/DX = 0.0 ! ! A99 A(50,51,54) 110.9988 -DE/DX = 0.0 ! ! A100 A(52,51,53) 109.0578 -DE/DX = 0.0 ! ! A101 A(52,51,54) 108.7727 -DE/DX = 0.0 ! ! A102 A(53,51,54) 109.881 -DE/DX = 0.0 ! ! A103 A(1,55,56) 117.244 -DE/DX = 0.0 ! ! A104 A(55,56,57) 110.7879 -DE/DX = 0.0 ! ! A105 A(55,56,58) 107.1749 -DE/DX = 0.0 ! ! A106 A(55,56,59) 110.9755 -DE/DX = 0.0 ! ! A107 A(57,56,58) 109.8075 -DE/DX = 0.0 ! ! A108 A(57,56,59) 109.1357 -DE/DX = 0.0 ! ! A109 A(58,56,59) 108.9213 -DE/DX = 0.0 ! ! A110 L(16,34,37,36,-1) 184.7361 -DE/DX = 0.0 ! ! A111 L(35,34,36,37,-1) 182.0739 -DE/DX = 0.0 ! ! A112 L(16,34,37,36,-2) 165.1143 -DE/DX = 0.0 ! ! A113 L(35,34,36,37,-2) 174.9426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 5.9124 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) 141.5365 -DE/DX = 0.0 ! ! D3 D(55,1,4,5) -111.6125 -DE/DX = 0.0 ! ! D4 D(2,1,55,56) -34.8741 -DE/DX = 0.0 ! ! D5 D(3,1,55,56) -171.8316 -DE/DX = 0.0 ! ! D6 D(4,1,55,56) 81.1581 -DE/DX = 0.0 ! ! D7 D(1,4,5,6) 38.6404 -DE/DX = 0.0 ! ! D8 D(1,4,5,7) -80.3864 -DE/DX = 0.0 ! ! D9 D(1,4,5,8) 161.4534 -DE/DX = 0.0 ! ! D10 D(4,5,8,9) 175.1601 -DE/DX = 0.0 ! ! D11 D(4,5,8,10) -67.1531 -DE/DX = 0.0 ! ! D12 D(4,5,8,28) 49.9799 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) -62.0054 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 55.6814 -DE/DX = 0.0 ! ! D15 D(6,5,8,28) 172.8144 -DE/DX = 0.0 ! ! D16 D(7,5,8,9) 55.4869 -DE/DX = 0.0 ! ! D17 D(7,5,8,10) 173.1737 -DE/DX = 0.0 ! ! D18 D(7,5,8,28) -69.6933 -DE/DX = 0.0 ! ! D19 D(5,8,10,11) 142.5033 -DE/DX = 0.0 ! ! D20 D(9,8,10,11) -100.0655 -DE/DX = 0.0 ! ! D21 D(28,8,10,11) 16.6315 -DE/DX = 0.0 ! ! D22 D(5,8,28,29) -47.4299 -DE/DX = 0.0 ! ! D23 D(5,8,28,30) -160.0256 -DE/DX = 0.0 ! ! D24 D(5,8,28,33) 72.5749 -DE/DX = 0.0 ! ! D25 D(9,8,28,29) -170.9265 -DE/DX = 0.0 ! ! D26 D(9,8,28,30) 76.4778 -DE/DX = 0.0 ! ! D27 D(9,8,28,33) -50.9216 -DE/DX = 0.0 ! ! D28 D(10,8,28,29) 74.4952 -DE/DX = 0.0 ! ! D29 D(10,8,28,30) -38.1005 -DE/DX = 0.0 ! ! D30 D(10,8,28,33) -165.5 -DE/DX = 0.0 ! ! D31 D(8,10,11,12) 139.425 -DE/DX = 0.0 ! ! D32 D(8,10,11,13) -104.4036 -DE/DX = 0.0 ! ! D33 D(8,10,11,30) 12.1157 -DE/DX = 0.0 ! ! D34 D(10,11,13,14) 27.6699 -DE/DX = 0.0 ! ! D35 D(10,11,13,27) -173.5919 -DE/DX = 0.0 ! ! D36 D(12,11,13,14) 146.162 -DE/DX = 0.0 ! ! D37 D(12,11,13,27) -55.0997 -DE/DX = 0.0 ! ! D38 D(30,11,13,14) -87.5197 -DE/DX = 0.0 ! ! D39 D(30,11,13,27) 71.2185 -DE/DX = 0.0 ! ! D40 D(10,11,30,28) -35.2719 -DE/DX = 0.0 ! ! D41 D(10,11,30,31) -156.0401 -DE/DX = 0.0 ! ! D42 D(10,11,30,32) 80.7666 -DE/DX = 0.0 ! ! D43 D(12,11,30,28) -158.6182 -DE/DX = 0.0 ! ! D44 D(12,11,30,31) 80.6136 -DE/DX = 0.0 ! ! D45 D(12,11,30,32) -42.5798 -DE/DX = 0.0 ! ! D46 D(13,11,30,28) 81.168 -DE/DX = 0.0 ! ! D47 D(13,11,30,31) -39.6003 -DE/DX = 0.0 ! ! D48 D(13,11,30,32) -162.7936 -DE/DX = 0.0 ! ! D49 D(11,13,14,15) -14.8684 -DE/DX = 0.0 ! ! D50 D(11,13,14,16) 162.3612 -DE/DX = 0.0 ! ! D51 D(27,13,14,15) -177.8424 -DE/DX = 0.0 ! ! D52 D(27,13,14,16) -0.6128 -DE/DX = 0.0 ! ! D53 D(11,13,27,17) -162.0116 -DE/DX = 0.0 ! ! D54 D(11,13,27,26) 19.8219 -DE/DX = 0.0 ! ! D55 D(14,13,27,17) -0.9484 -DE/DX = 0.0 ! ! D56 D(14,13,27,26) -179.1149 -DE/DX = 0.0 ! ! D57 D(13,14,16,17) 1.9146 -DE/DX = 0.0 ! ! D58 D(13,14,16,34) -168.9438 -DE/DX = 0.0 ! ! D59 D(15,14,16,17) 179.0979 -DE/DX = 0.0 ! ! D60 D(15,14,16,34) 8.2395 -DE/DX = 0.0 ! ! D61 D(14,16,17,18) 169.5411 -DE/DX = 0.0 ! ! D62 D(14,16,17,27) -2.4695 -DE/DX = 0.0 ! ! D63 D(34,16,17,18) -22.3752 -DE/DX = 0.0 ! ! D64 D(34,16,17,27) 165.6142 -DE/DX = 0.0 ! ! D65 D(14,16,34,35) 55.1086 -DE/DX = 0.0 ! ! D66 D(14,16,34,36) -130.2835 -DE/DX = 0.0 ! ! D67 D(17,16,34,35) -112.0652 -DE/DX = 0.0 ! ! D68 D(17,16,34,36) 62.5427 -DE/DX = 0.0 ! ! D69 D(14,16,37,38) -112.258 -DE/DX = 0.0 ! ! D70 D(14,16,37,39) -0.4609 -DE/DX = 0.0 ! ! D71 D(14,16,37,40) 113.8458 -DE/DX = 0.0 ! ! D72 D(17,16,37,38) 77.7389 -DE/DX = 0.0 ! ! D73 D(17,16,37,39) -170.4639 -DE/DX = 0.0 ! ! D74 D(17,16,37,40) -56.1572 -DE/DX = 0.0 ! ! D75 D(16,17,18,19) -2.0055 -DE/DX = 0.0 ! ! D76 D(16,17,18,20) -179.8206 -DE/DX = 0.0 ! ! D77 D(27,17,18,19) 169.2487 -DE/DX = 0.0 ! ! D78 D(27,17,18,20) -8.5663 -DE/DX = 0.0 ! ! D79 D(16,17,27,13) 2.1185 -DE/DX = 0.0 ! ! D80 D(16,17,27,26) -179.7126 -DE/DX = 0.0 ! ! D81 D(18,17,27,13) -170.8814 -DE/DX = 0.0 ! ! D82 D(18,17,27,26) 7.2875 -DE/DX = 0.0 ! ! D83 D(17,18,20,21) -174.9459 -DE/DX = 0.0 ! ! D84 D(17,18,20,22) 5.043 -DE/DX = 0.0 ! ! D85 D(19,18,20,21) 7.0232 -DE/DX = 0.0 ! ! D86 D(19,18,20,22) -172.9879 -DE/DX = 0.0 ! ! D87 D(18,20,22,23) -177.2573 -DE/DX = 0.0 ! ! D88 D(18,20,22,26) 1.1499 -DE/DX = 0.0 ! ! D89 D(21,20,22,23) 2.731 -DE/DX = 0.0 ! ! D90 D(21,20,22,26) -178.8618 -DE/DX = 0.0 ! ! D91 D(20,22,23,24) -171.6783 -DE/DX = 0.0 ! ! D92 D(20,22,23,25) -26.8117 -DE/DX = 0.0 ! ! D93 D(26,22,23,24) 9.8471 -DE/DX = 0.0 ! ! D94 D(26,22,23,25) 154.7138 -DE/DX = 0.0 ! ! D95 D(20,22,26,27) -3.5563 -DE/DX = 0.0 ! ! D96 D(23,22,26,27) 174.8125 -DE/DX = 0.0 ! ! D97 D(22,26,27,13) 177.1822 -DE/DX = 0.0 ! ! D98 D(22,26,27,17) -0.6161 -DE/DX = 0.0 ! ! D99 D(8,28,30,11) 44.2423 -DE/DX = 0.0 ! ! D100 D(8,28,30,31) 165.7902 -DE/DX = 0.0 ! ! D101 D(8,28,30,32) -71.2303 -DE/DX = 0.0 ! ! D102 D(29,28,30,11) -68.1743 -DE/DX = 0.0 ! ! D103 D(29,28,30,31) 53.3737 -DE/DX = 0.0 ! ! D104 D(29,28,30,32) 176.3532 -DE/DX = 0.0 ! ! D105 D(33,28,30,11) 170.6036 -DE/DX = 0.0 ! ! D106 D(33,28,30,31) -67.8484 -DE/DX = 0.0 ! ! D107 D(33,28,30,32) 55.1311 -DE/DX = 0.0 ! ! D108 D(8,28,33,47) -154.9308 -DE/DX = 0.0 ! ! D109 D(29,28,33,47) -35.1177 -DE/DX = 0.0 ! ! D110 D(30,28,33,47) 86.0449 -DE/DX = 0.0 ! ! D111 D(28,33,47,48) 153.5453 -DE/DX = 0.0 ! ! D112 D(28,33,47,49) 18.5008 -DE/DX = 0.0 ! ! D113 D(28,33,47,50) -89.322 -DE/DX = 0.0 ! ! D114 D(16,34,35,44) 21.198 -DE/DX = 0.0 ! ! D115 D(16,34,35,45) 139.8047 -DE/DX = 0.0 ! ! D116 D(16,34,35,46) -104.4152 -DE/DX = 0.0 ! ! D117 D(37,34,35,44) -174.0254 -DE/DX = 0.0 ! ! D118 D(37,34,35,45) -55.4188 -DE/DX = 0.0 ! ! D119 D(37,34,35,46) 60.3613 -DE/DX = 0.0 ! ! D120 D(44,35,36,41) -146.2791 -DE/DX = 0.0 ! ! D121 D(44,35,36,42) -29.3166 -DE/DX = 0.0 ! ! D122 D(44,35,36,43) 88.1814 -DE/DX = 0.0 ! ! D123 D(45,35,36,41) -29.7723 -DE/DX = 0.0 ! ! D124 D(45,35,36,42) 87.1902 -DE/DX = 0.0 ! ! D125 D(45,35,36,43) -155.3118 -DE/DX = 0.0 ! ! D126 D(46,35,36,41) 86.6822 -DE/DX = 0.0 ! ! D127 D(46,35,36,42) -156.3553 -DE/DX = 0.0 ! ! D128 D(46,35,36,43) -38.8572 -DE/DX = 0.0 ! ! D129 D(16,34,36,41) -170.3504 -DE/DX = 0.0 ! ! D130 D(16,34,36,42) -51.7979 -DE/DX = 0.0 ! ! D131 D(16,34,36,43) 65.9678 -DE/DX = 0.0 ! ! D132 D(37,34,36,41) 24.5353 -DE/DX = 0.0 ! ! D133 D(37,34,36,42) 143.0877 -DE/DX = 0.0 ! ! D134 D(37,34,36,43) -99.1465 -DE/DX = 0.0 ! ! D135 D(35,34,37,38) -173.4955 -DE/DX = 0.0 ! ! D136 D(35,34,37,39) -57.7066 -DE/DX = 0.0 ! ! D137 D(35,34,37,40) 59.3051 -DE/DX = 0.0 ! ! D138 D(36,34,37,38) 11.5619 -DE/DX = 0.0 ! ! D139 D(36,34,37,39) 127.3509 -DE/DX = 0.0 ! ! D140 D(36,34,37,40) -115.6375 -DE/DX = 0.0 ! ! D141 D(33,47,50,51) -78.6345 -DE/DX = 0.0 ! ! D142 D(48,47,50,51) 34.5846 -DE/DX = 0.0 ! ! D143 D(49,47,50,51) 171.4913 -DE/DX = 0.0 ! ! D144 D(47,50,51,52) 69.7637 -DE/DX = 0.0 ! ! D145 D(47,50,51,53) -171.2903 -DE/DX = 0.0 ! ! D146 D(47,50,51,54) -51.3847 -DE/DX = 0.0 ! ! D147 D(1,55,56,57) 47.9062 -DE/DX = 0.0 ! ! D148 D(1,55,56,58) 167.6883 -DE/DX = 0.0 ! ! D149 D(1,55,56,59) -73.4968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 48 3.358 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 1.7 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.080903 14.151909 -1.567744 2 8 0 21.016201 13.882245 -2.691951 3 8 0 20.157783 13.493324 -0.196678 4 8 0 20.057406 15.798014 -1.225723 5 6 0 20.752435 16.755469 -2.030659 6 1 0 20.677792 16.492479 -3.090368 7 1 0 21.814418 16.766707 -1.757816 8 6 0 20.210153 18.159142 -1.789724 9 1 0 20.836478 18.855425 -2.364407 10 8 0 18.826887 18.289127 -2.280136 11 6 0 18.074006 19.101486 -1.410862 12 1 0 17.423091 19.763788 -1.984683 13 7 0 17.165085 18.208825 -0.590177 14 6 0 17.504768 16.922771 -0.319459 15 1 0 18.290664 16.395062 -0.844019 16 7 0 16.807497 16.422864 0.688768 17 6 0 15.931017 17.420355 1.076954 18 6 0 14.821122 17.384402 1.966591 19 8 0 14.350232 16.426210 2.588997 20 7 0 14.218987 18.663108 2.045967 21 1 0 13.468729 18.731991 2.725193 22 6 0 14.577112 19.762483 1.291014 23 7 0 13.918951 20.930568 1.548073 24 1 0 14.111471 21.675500 0.891824 25 1 0 12.983422 20.910823 1.928666 26 7 0 15.524022 19.739903 0.378246 27 6 0 16.168490 18.555029 0.300474 28 6 0 20.084338 18.619533 -0.335304 29 1 0 19.597773 17.818735 0.216742 30 6 0 19.073268 19.770390 -0.470593 31 1 0 18.650416 20.087893 0.483834 32 1 0 19.532655 20.634263 -0.964989 33 8 0 21.289502 18.906812 0.308892 34 78 0 17.445190 14.617383 1.444426 35 7 0 19.363513 15.324519 1.789990 36 7 0 15.434792 13.979500 1.266103 37 7 0 18.332663 12.741180 1.701544 38 1 0 17.731162 11.939834 1.512507 39 1 0 19.068720 12.796835 0.942231 40 1 0 18.785933 12.576910 2.601598 41 1 0 15.223356 13.082679 1.702875 42 1 0 14.884059 14.710041 1.749602 43 1 0 15.135571 13.931209 0.291124 44 1 0 19.528639 16.366594 1.874177 45 1 0 19.705538 14.961762 2.682348 46 1 0 19.962239 14.926340 1.044873 47 15 0 21.229910 18.756791 2.002807 48 8 0 22.608649 18.448109 2.464624 49 8 0 20.006575 17.906118 2.319410 50 8 0 20.764221 20.286678 2.402955 51 6 0 21.768585 21.298883 2.391941 52 1 0 22.093818 21.521260 1.366611 53 1 0 21.322343 22.198182 2.828354 54 1 0 22.639853 20.993203 2.979278 55 8 0 18.498053 13.942372 -2.017426 56 6 0 18.144706 14.301563 -3.355564 57 1 0 18.856367 13.880098 -4.071458 58 1 0 17.145291 13.898387 -3.545142 59 1 0 18.117077 15.393450 -3.475472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021965 0.0939472 0.0686669 Leave Link 202 at Mon Dec 8 20:49:44 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.16970 -77.13984 -19.17051 -19.16444 -19.13590 Alpha occ. eigenvalues -- -19.13271 -19.11268 -19.10226 -19.07586 -19.05252 Alpha occ. eigenvalues -- -19.04692 -19.02406 -14.43357 -14.42491 -14.42186 Alpha occ. eigenvalues -- -14.41143 -14.40670 -14.40375 -14.36971 -14.36113 Alpha occ. eigenvalues -- -10.35897 -10.34265 -10.30092 -10.30077 -10.28030 Alpha occ. eigenvalues -- -10.25173 -10.23299 -10.22001 -10.21739 -10.21000 Alpha occ. eigenvalues -- -10.18318 -10.18220 -6.62389 -6.59460 -4.78833 Alpha occ. eigenvalues -- -4.78724 -4.78481 -4.75909 -4.75778 -4.75554 Alpha occ. eigenvalues -- -3.95920 -2.21678 -2.21285 -2.17132 -1.09650 Alpha occ. eigenvalues -- -1.08084 -1.05648 -1.04630 -1.03505 -1.01355 Alpha occ. eigenvalues -- -0.99144 -0.97071 -0.95668 -0.95507 -0.95295 Alpha occ. eigenvalues -- -0.94179 -0.93057 -0.92756 -0.90810 -0.89801 Alpha occ. eigenvalues -- -0.88858 -0.86768 -0.80890 -0.78350 -0.77218 Alpha occ. eigenvalues -- -0.71830 -0.70578 -0.69463 -0.67513 -0.65071 Alpha occ. eigenvalues -- -0.64320 -0.63114 -0.60807 -0.59280 -0.58580 Alpha occ. eigenvalues -- -0.57595 -0.56929 -0.56373 -0.55562 -0.55207 Alpha occ. eigenvalues -- -0.55027 -0.54131 -0.53061 -0.51892 -0.51712 Alpha occ. eigenvalues -- -0.50857 -0.50630 -0.49789 -0.49674 -0.49078 Alpha occ. eigenvalues -- -0.48312 -0.47630 -0.47225 -0.46715 -0.46630 Alpha occ. eigenvalues -- -0.46199 -0.45799 -0.43855 -0.43556 -0.43371 Alpha occ. eigenvalues -- -0.42957 -0.41929 -0.41661 -0.41060 -0.40617 Alpha occ. eigenvalues -- -0.40199 -0.39434 -0.38589 -0.38244 -0.38016 Alpha occ. eigenvalues -- -0.36799 -0.36180 -0.35508 -0.35443 -0.33519 Alpha occ. eigenvalues -- -0.33130 -0.32829 -0.32509 -0.31973 -0.31672 Alpha occ. eigenvalues -- -0.31445 -0.30355 -0.30260 -0.29391 -0.28968 Alpha occ. eigenvalues -- -0.28670 -0.28423 -0.28122 -0.27967 -0.27743 Alpha occ. eigenvalues -- -0.26061 -0.25708 -0.25106 -0.25087 -0.24996 Alpha occ. eigenvalues -- -0.24671 -0.23947 -0.23401 -0.22964 -0.20952 Alpha occ. eigenvalues -- -0.20546 Alpha virt. eigenvalues -- -0.06401 -0.05265 -0.05172 -0.04232 -0.01055 Alpha virt. eigenvalues -- -0.00168 0.00565 0.01716 0.02369 0.06095 Alpha virt. eigenvalues -- 0.06564 0.07259 0.07787 0.08232 0.08609 Alpha virt. eigenvalues -- 0.08940 0.09489 0.10023 0.10477 0.11165 Alpha virt. eigenvalues -- 0.11402 0.12078 0.12423 0.13046 0.13545 Alpha virt. eigenvalues -- 0.13953 0.14718 0.15188 0.15445 0.15548 Alpha virt. eigenvalues -- 0.16056 0.16621 0.16766 0.16789 0.17752 Alpha virt. eigenvalues -- 0.18020 0.18151 0.18403 0.18666 0.18757 Alpha virt. eigenvalues -- 0.19513 0.19710 0.20023 0.20458 0.20683 Alpha virt. eigenvalues -- 0.21116 0.21301 0.22106 0.22187 0.22917 Alpha virt. eigenvalues -- 0.22999 0.23601 0.24027 0.24200 0.24721 Alpha virt. eigenvalues -- 0.25399 0.25982 0.26684 0.27333 0.27638 Alpha virt. eigenvalues -- 0.27800 0.28685 0.29029 0.29697 0.30759 Alpha virt. eigenvalues -- 0.31418 0.32024 0.32652 0.33150 0.34061 Alpha virt. eigenvalues -- 0.34991 0.36874 0.38034 0.39327 0.40935 Alpha virt. eigenvalues -- 0.41697 0.42018 0.43374 0.44304 0.45520 Alpha virt. eigenvalues -- 0.46630 0.47916 0.48974 0.49898 0.50191 Alpha virt. eigenvalues -- 0.50802 0.51772 0.52934 0.53636 0.54042 Alpha virt. eigenvalues -- 0.54584 0.55458 0.56591 0.56605 0.57364 Alpha virt. eigenvalues -- 0.57924 0.58127 0.58937 0.59429 0.59904 Alpha virt. eigenvalues -- 0.60520 0.60949 0.61764 0.61870 0.62300 Alpha virt. eigenvalues -- 0.63096 0.64387 0.64923 0.65176 0.65586 Alpha virt. eigenvalues -- 0.66288 0.66666 0.67210 0.67426 0.67805 Alpha virt. eigenvalues -- 0.69574 0.70037 0.70788 0.71170 0.71909 Alpha virt. eigenvalues -- 0.72559 0.72937 0.74369 0.74561 0.75001 Alpha virt. eigenvalues -- 0.75282 0.75800 0.77410 0.77759 0.78871 Alpha virt. eigenvalues -- 0.79593 0.80081 0.81098 0.81875 0.82209 Alpha virt. eigenvalues -- 0.82749 0.83234 0.83741 0.84587 0.84747 Alpha virt. eigenvalues -- 0.85130 0.85583 0.86254 0.86510 0.86934 Alpha virt. eigenvalues -- 0.87514 0.87926 0.88507 0.88529 0.88899 Alpha virt. eigenvalues -- 0.89328 0.89599 0.90519 0.90770 0.91218 Alpha virt. eigenvalues -- 0.91852 0.92581 0.92972 0.93387 0.94031 Alpha virt. eigenvalues -- 0.94484 0.94787 0.95470 0.95979 0.96910 Alpha virt. eigenvalues -- 0.97353 0.97891 0.98610 0.99408 1.00405 Alpha virt. eigenvalues -- 1.00660 1.01310 1.01920 1.02270 1.03060 Alpha virt. eigenvalues -- 1.03517 1.04032 1.04980 1.05808 1.06094 Alpha virt. eigenvalues -- 1.06959 1.07402 1.07872 1.08195 1.09323 Alpha virt. eigenvalues -- 1.09648 1.10134 1.11239 1.11974 1.12496 Alpha virt. eigenvalues -- 1.13355 1.14023 1.14220 1.14623 1.15834 Alpha virt. eigenvalues -- 1.16344 1.17127 1.17599 1.18193 1.18668 Alpha virt. eigenvalues -- 1.19734 1.20571 1.20951 1.22054 1.22625 Alpha virt. eigenvalues -- 1.23634 1.25023 1.25656 1.26432 1.27383 Alpha virt. eigenvalues -- 1.28389 1.28473 1.29071 1.29575 1.30547 Alpha virt. eigenvalues -- 1.31010 1.32009 1.32876 1.33063 1.34560 Alpha virt. eigenvalues -- 1.35098 1.36335 1.37526 1.38937 1.39734 Alpha virt. eigenvalues -- 1.41145 1.41548 1.42380 1.43384 1.45420 Alpha virt. eigenvalues -- 1.46534 1.48309 1.48591 1.49110 1.50590 Alpha virt. eigenvalues -- 1.52308 1.53285 1.54703 1.55822 1.56996 Alpha virt. eigenvalues -- 1.57205 1.58186 1.58863 1.60379 1.60727 Alpha virt. eigenvalues -- 1.61288 1.61862 1.62286 1.63460 1.64225 Alpha virt. eigenvalues -- 1.65004 1.65589 1.66520 1.67042 1.67823 Alpha virt. eigenvalues -- 1.69006 1.69488 1.71471 1.72531 1.73576 Alpha virt. eigenvalues -- 1.74486 1.75104 1.76288 1.76698 1.77364 Alpha virt. eigenvalues -- 1.77752 1.78431 1.78737 1.80778 1.80870 Alpha virt. eigenvalues -- 1.81941 1.82424 1.83002 1.83890 1.84630 Alpha virt. eigenvalues -- 1.84904 1.85835 1.86895 1.87739 1.88238 Alpha virt. eigenvalues -- 1.88550 1.89352 1.89940 1.90196 1.90720 Alpha virt. eigenvalues -- 1.90797 1.91331 1.91997 1.92525 1.93238 Alpha virt. eigenvalues -- 1.93886 1.94064 1.95806 1.96232 1.97137 Alpha virt. eigenvalues -- 1.98075 1.99450 1.99730 2.00348 2.01032 Alpha virt. eigenvalues -- 2.01845 2.03746 2.04711 2.05338 2.06284 Alpha virt. eigenvalues -- 2.06999 2.07554 2.07881 2.08511 2.08735 Alpha virt. eigenvalues -- 2.09214 2.10245 2.10955 2.11409 2.11452 Alpha virt. eigenvalues -- 2.13045 2.13655 2.14396 2.15082 2.16114 Alpha virt. eigenvalues -- 2.16636 2.16894 2.17888 2.18147 2.18538 Alpha virt. eigenvalues -- 2.19818 2.20921 2.22244 2.22784 2.23996 Alpha virt. eigenvalues -- 2.25913 2.26766 2.27253 2.29461 2.31398 Alpha virt. eigenvalues -- 2.31594 2.32098 2.32553 2.33372 2.33942 Alpha virt. eigenvalues -- 2.34993 2.36725 2.37642 2.38496 2.38648 Alpha virt. eigenvalues -- 2.39709 2.39742 2.40681 2.41312 2.41625 Alpha virt. eigenvalues -- 2.41919 2.42661 2.43435 2.43601 2.44146 Alpha virt. eigenvalues -- 2.45530 2.47450 2.48793 2.50006 2.51090 Alpha virt. eigenvalues -- 2.51914 2.53827 2.56090 2.56858 2.57854 Alpha virt. eigenvalues -- 2.59200 2.61097 2.62998 2.65905 2.66013 Alpha virt. eigenvalues -- 2.67053 2.68864 2.71197 2.71958 2.72896 Alpha virt. eigenvalues -- 2.75899 2.77910 2.79531 2.81240 2.81845 Alpha virt. eigenvalues -- 2.84119 2.85159 2.85982 2.86787 2.88932 Alpha virt. eigenvalues -- 2.90766 2.91218 2.92372 2.93043 2.93740 Alpha virt. eigenvalues -- 2.95073 2.98817 3.00035 3.01618 3.05260 Alpha virt. eigenvalues -- 3.11427 3.17151 3.28741 3.42941 45.79978 Alpha virt. eigenvalues -- 45.93277 46.02129 114.31972 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 1.341865 2 O -0.607665 3 O -0.691773 4 O -0.639408 5 C -0.024268 6 H 0.163507 7 H 0.179770 8 C 0.098595 9 H 0.147020 10 O -0.514844 11 C 0.250467 12 H 0.168004 13 N -0.459129 14 C 0.228110 15 H 0.307737 16 N -0.575091 17 C 0.161567 18 C 0.560609 19 O -0.489852 20 N -0.665123 21 H 0.353069 22 C 0.660789 23 N -0.756224 24 H 0.369885 25 H 0.345751 26 N -0.469884 27 C 0.432606 28 C 0.127173 29 H 0.160679 30 C -0.327259 31 H 0.197511 32 H 0.161855 33 O -0.604628 34 Pt 0.189491 35 N -1.010626 36 N -0.974784 37 N -0.974270 38 H 0.388254 39 H 0.487808 40 H 0.400432 41 H 0.399352 42 H 0.454584 43 H 0.415465 44 H 0.495737 45 H 0.396467 46 H 0.461727 47 P 1.211295 48 O -0.596910 49 O -0.687002 50 O -0.558685 51 C -0.198806 52 H 0.134846 53 H 0.129417 54 H 0.170516 55 O -0.569612 56 C -0.219383 57 H 0.181583 58 H 0.136187 59 H 0.145495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.341865 2 O -0.607665 3 O -0.691773 4 O -0.639408 5 C 0.319009 8 C 0.245616 10 O -0.514844 11 C 0.418471 13 N -0.459129 14 C 0.535847 16 N -0.575091 17 C 0.161567 18 C 0.560609 19 O -0.489852 20 N -0.312054 22 C 0.660789 23 N -0.040587 26 N -0.469884 27 C 0.432606 28 C 0.287852 30 C 0.032107 33 O -0.604628 34 Pt 0.189491 35 N 0.343305 36 N 0.294617 37 N 0.302224 47 P 1.211295 48 O -0.596910 49 O -0.687002 50 O -0.558685 51 C 0.235974 55 O -0.569612 56 C 0.243881 Electronic spatial extent (au): = 651327.1442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -21.2386 Y= 0.0096 Z= 1.2442 Tot= 21.2750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -995.3513 YY= -178.7514 ZZ= -233.7082 XY= -364.9609 XZ= 2.1136 YZ= -11.3193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -526.0810 YY= 290.5189 ZZ= 235.5621 XY= -364.9609 XZ= 2.1136 YZ= -11.3193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33798.9323 YYY= -9112.8533 ZZZ= -267.1475 XYY= -9791.6918 XXY= -16927.0793 XXZ= -399.2516 XZZ= -4383.1827 YZZ= -3985.9534 YYZ= -676.9947 XYZ= -672.2688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002007.3099 YYYY= -316211.7989 ZZZZ= -4442.7487 XXXY= -571609.3879 XXXZ= -16585.7623 YYYX= -286917.7024 YYYZ= -19843.4375 ZZZX= -4408.6078 ZZZY= -5448.4830 XXYY= -358753.4346 XXZZ= -84291.4643 YYZZ= -69879.2756 XXYZ= -22017.6899 YYXZ= -22083.6136 ZZXY= -74805.8472 N-N= 4.931994008399D+03 E-N=-1.563357645635D+04 KE= 2.373858346861D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 2.1 elap: 0.1 (Enter /soft/g16.a03/g16/l9999.exe) 1\1\GINC-QCEXNOD57\FOpt\RB3LYP\Gen\C12H26N8O10P2Pt1\ROOT\08-Dec-2025\0 \\#p B3LYP/gen pseudo=read symmetry=none opt scf=(MaxCycle=60,xqc) fre q(noraman) int(ultrafinegrid)\\ethyl anti\\0,1\P,20.0809030694,14.1519 088851,-1.5677435061\O,21.0162005699,13.8822445405,-2.6919510829\O,20. 1577825357,13.4933236627,-0.1966784566\O,20.0574064573,15.7980136681,- 1.2257228815\C,20.7524346444,16.7554686237,-2.0306592474\H,20.67779193 47,16.4924785821,-3.0903681896\H,21.8144180782,16.7667066256,-1.757816 2405\C,20.2101526864,18.1591422627,-1.7897244625\H,20.8364776457,18.85 54252341,-2.3644069634\O,18.8268866921,18.2891273715,-2.2801363359\C,1 8.0740060741,19.101485733,-1.4108615674\H,17.4230912785,19.7637883892, -1.9846825573\N,17.1650850746,18.2088249784,-0.5901767595\C,17.5047676 698,16.9227713045,-0.3194589672\H,18.2906644849,16.3950622092,-0.84401 91884\N,16.8074967841,16.4228641711,0.6887679179\C,15.9310170268,17.42 03545486,1.0769537646\C,14.8211218129,17.3844017553,1.9665910096\O,14. 3502318201,16.4262099958,2.5889969982\N,14.2189869638,18.6631084468,2. 0459665127\H,13.468729172,18.7319906203,2.7251928506\C,14.57711199,19. 7624834547,1.2910140017\N,13.9189513087,20.9305677447,1.5480728464\H,1 4.1114714061,21.675500361,0.8918235145\H,12.9834219968,20.9108232824,1 .9286655348\N,15.5240220254,19.7399033587,0.3782464462\C,16.1684895699 ,18.5550287578,0.3004744412\C,20.0843379777,18.6195330018,-0.335304137 6\H,19.5977731165,17.8187349572,0.2167424895\C,19.0732684636,19.770389 7647,-0.4705934845\H,18.6504156629,20.0878925229,0.4838342527\H,19.532 6551897,20.6342627507,-0.964988674\O,21.2895019742,18.9068115269,0.308 8920807\Pt,17.4451896967,14.6173834047,1.4444259163\N,19.3635134695,15 .3245188317,1.7899895587\N,15.4347918201,13.979500432,1.2661034165\N,1 8.3326634287,12.7411802709,1.7015440681\H,17.7311620848,11.9398337164, 1.512506629\H,19.0687204778,12.7968350959,0.9422305073\H,18.7859327833 ,12.5769100671,2.6015977549\H,15.2233557966,13.0826792014,1.7028748511 \H,14.8840589325,14.7100410226,1.7496022914\H,15.135570777,13.93120924 12,0.2911236649\H,19.5286391173,16.3665940468,1.8741774806\H,19.705537 6905,14.961762305,2.6823477261\H,19.9622389224,14.9263399405,1.0448726 766\P,21.2299103581,18.7567914754,2.0028070163\O,22.6086492043,18.4481 089509,2.4646235694\O,20.0065753055,17.9061181768,2.3194102728\O,20.76 4221228,20.2866778228,2.4029549655\C,21.7685849792,21.2988831221,2.391 9411849\H,22.093817511,21.5212601848,1.3666105757\H,21.3223432853,22.1 981821243,2.8283537107\H,22.6398530315,20.9932028485,2.9792775916\O,18 .4980527266,13.9423718194,-2.0174264358\C,18.1447057919,14.3015631897, -3.355564003\H,18.8563666352,13.8800980309,-4.0714580179\H,17.14529125 09,13.898387022,-3.5451415512\H,18.1170765385,15.3934495647,-3.4754723 796\\Version=ES64L-G16RevA.03\HF=-2465.5203494\RMSD=6.600e-09\RMSF=6.2 07e-06\Dipole=-8.3559144,0.003781,0.4895082\Quadrupole=-391.1283048,21 5.9936839,175.134621,-271.3394628,1.5714382,-8.4156391\PG=Unknown\\@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Leave Link 9999 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 Job cpu time: 1 days 17 hours 59 minutes 21.8 seconds. Elapsed time: 0 days 1 hours 46 minutes 10.2 seconds. File lengths (MBytes): RWF= 182 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 8 20:49:44 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 ------------------------------------------------------------------ 1/10=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; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.0 (Enter /soft/g16.a03/g16/l101.exe) Structure from the checkpoint file: "complex.chk" ---------- ethyl anti ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,20.0809030694,14.1519088851,-1.5677435061 O,0,21.0162005699,13.8822445405,-2.6919510829 O,0,20.1577825357,13.4933236627,-0.1966784566 O,0,20.0574064573,15.7980136681,-1.2257228815 C,0,20.7524346444,16.7554686237,-2.0306592474 H,0,20.6777919347,16.4924785821,-3.0903681896 H,0,21.8144180782,16.7667066256,-1.7578162405 C,0,20.2101526864,18.1591422627,-1.7897244625 H,0,20.8364776457,18.8554252341,-2.3644069634 O,0,18.8268866921,18.2891273715,-2.2801363359 C,0,18.0740060741,19.101485733,-1.4108615674 H,0,17.4230912785,19.7637883892,-1.9846825573 N,0,17.1650850746,18.2088249784,-0.5901767595 C,0,17.5047676698,16.9227713045,-0.3194589672 H,0,18.2906644849,16.3950622092,-0.8440191884 N,0,16.8074967841,16.4228641711,0.6887679179 C,0,15.9310170268,17.4203545486,1.0769537646 C,0,14.8211218129,17.3844017553,1.9665910096 O,0,14.3502318201,16.4262099958,2.5889969982 N,0,14.2189869638,18.6631084468,2.0459665127 H,0,13.468729172,18.7319906203,2.7251928506 C,0,14.57711199,19.7624834547,1.2910140017 N,0,13.9189513087,20.9305677447,1.5480728464 H,0,14.1114714061,21.675500361,0.8918235145 H,0,12.9834219968,20.9108232824,1.9286655348 N,0,15.5240220254,19.7399033587,0.3782464462 C,0,16.1684895699,18.5550287578,0.3004744412 C,0,20.0843379777,18.6195330018,-0.3353041376 H,0,19.5977731165,17.8187349572,0.2167424895 C,0,19.0732684636,19.7703897647,-0.4705934845 H,0,18.6504156629,20.0878925229,0.4838342527 H,0,19.5326551897,20.6342627507,-0.964988674 O,0,21.2895019742,18.9068115269,0.3088920807 Pt,0,17.4451896967,14.6173834047,1.4444259163 N,0,19.3635134695,15.3245188317,1.7899895587 N,0,15.4347918201,13.979500432,1.2661034165 N,0,18.3326634287,12.7411802709,1.7015440681 H,0,17.7311620848,11.9398337164,1.512506629 H,0,19.0687204778,12.7968350959,0.9422305073 H,0,18.7859327833,12.5769100671,2.6015977549 H,0,15.2233557966,13.0826792014,1.7028748511 H,0,14.8840589325,14.7100410226,1.7496022914 H,0,15.135570777,13.9312092412,0.2911236649 H,0,19.5286391173,16.3665940468,1.8741774806 H,0,19.7055376905,14.961762305,2.6823477261 H,0,19.9622389224,14.9263399405,1.0448726766 P,0,21.2299103581,18.7567914754,2.0028070163 O,0,22.6086492043,18.4481089509,2.4646235694 O,0,20.0065753055,17.9061181768,2.3194102728 O,0,20.764221228,20.2866778228,2.4029549655 C,0,21.7685849792,21.2988831221,2.3919411849 H,0,22.093817511,21.5212601848,1.3666105757 H,0,21.3223432853,22.1981821243,2.8283537107 H,0,22.6398530315,20.9932028485,2.9792775916 O,0,18.4980527266,13.9423718194,-2.0174264358 C,0,18.1447057919,14.3015631897,-3.355564003 H,0,18.8563666352,13.8800980309,-4.0714580179 H,0,17.1452912509,13.898387022,-3.5451415512 H,0,18.1170765385,15.3934495647,-3.4754723796 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 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 NAtoms= 59 NQM= 59 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= 31 16 16 16 12 1 1 12 1 16 AtmWgt= 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 NucSpn= 1 0 0 0 0 1 1 0 1 0 AtZEff= 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 14 12 1 14 12 12 16 14 AtmWgt= 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 15.9949146 14.0030740 NucSpn= 0 1 2 0 1 2 0 0 0 2 AtZEff= 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 3.6000000 5.6000000 4.5500000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 AtZNuc= 6.0000000 1.0000000 7.0000000 6.0000000 1.0000000 7.0000000 6.0000000 6.0000000 8.0000000 7.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 14 1 1 14 12 12 1 12 AtmWgt= 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 2 1 1 2 0 0 1 0 AtZEff= 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.4037610 2.7928460 2.7928460 0.4037610 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 7.0000000 1.0000000 1.0000000 7.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 195 14 14 14 1 1 1 AtmWgt= 1.0078250 1.0078250 15.9949146 194.9648000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 2 2 2 1 1 1 AtZEff= 1.0000000 1.0000000 5.60000001176.2400000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.6095000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 8.0000000 78.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 31 16 16 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 NucSpn= 1 1 1 1 1 1 1 0 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 1.1316000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 15.0000000 8.0000000 8.0000000 8.0000000 Atom 51 52 53 54 55 56 57 58 59 IAtWgt= 12 1 1 1 16 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 0 1 1 1 AtZEff= 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 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 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.1 (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) 1.4871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6814 calculate D2E/DX2 analytically ! ! R4 R(1,55) 1.6588 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.431 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0965 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5239 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0988 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.4734 calculate D2E/DX2 analytically ! ! R11 R(8,28) 1.5307 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0916 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.5154 calculate D2E/DX2 analytically ! ! R15 R(11,30) 1.5265 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3574 calculate D2E/DX2 analytically ! ! R17 R(13,27) 1.3807 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0823 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3239 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R21 R(16,34) 2.0585 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4229 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.3953 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.2358 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.4156 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0144 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3809 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.3652 calculate D2E/DX2 analytically ! ! R29 R(22,26) 1.3154 calculate D2E/DX2 analytically ! ! R30 R(23,24) 1.0113 calculate D2E/DX2 analytically ! ! R31 R(23,25) 1.0102 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.351 calculate D2E/DX2 analytically ! ! R33 R(28,29) 1.0876 calculate D2E/DX2 analytically ! ! R34 R(28,30) 1.5379 calculate D2E/DX2 analytically ! ! R35 R(28,33) 1.3964 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.0911 calculate D2E/DX2 analytically ! ! R37 R(30,32) 1.0962 calculate D2E/DX2 analytically ! ! R38 R(33,47) 1.7016 calculate D2E/DX2 analytically ! ! R39 R(34,35) 2.0735 calculate D2E/DX2 analytically ! ! R40 R(34,36) 2.1167 calculate D2E/DX2 analytically ! ! R41 R(34,37) 2.0914 calculate D2E/DX2 analytically ! ! R42 R(35,44) 1.0584 calculate D2E/DX2 analytically ! ! R43 R(35,45) 1.0222 calculate D2E/DX2 analytically ! ! R44 R(35,46) 1.0355 calculate D2E/DX2 analytically ! ! R45 R(36,41) 1.0197 calculate D2E/DX2 analytically ! ! R46 R(36,42) 1.0348 calculate D2E/DX2 analytically ! ! R47 R(36,43) 1.021 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.0197 calculate D2E/DX2 analytically ! ! R49 R(37,39) 1.059 calculate D2E/DX2 analytically ! ! R50 R(37,40) 1.021 calculate D2E/DX2 analytically ! ! R51 R(47,48) 1.4864 calculate D2E/DX2 analytically ! ! R52 R(47,49) 1.5233 calculate D2E/DX2 analytically ! ! R53 R(47,50) 1.6485 calculate D2E/DX2 analytically ! ! R54 R(50,51) 1.426 calculate D2E/DX2 analytically ! ! R55 R(51,52) 1.0984 calculate D2E/DX2 analytically ! ! R56 R(51,53) 1.0947 calculate D2E/DX2 analytically ! ! R57 R(51,54) 1.0943 calculate D2E/DX2 analytically ! ! R58 R(55,56) 1.4299 calculate D2E/DX2 analytically ! ! R59 R(56,57) 1.0939 calculate D2E/DX2 analytically ! ! R60 R(56,58) 1.0942 calculate D2E/DX2 analytically ! ! R61 R(56,59) 1.0988 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.7794 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.8829 calculate D2E/DX2 analytically ! ! A3 A(2,1,55) 111.8586 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 103.9416 calculate D2E/DX2 analytically ! ! A5 A(3,1,55) 103.7447 calculate D2E/DX2 analytically ! ! A6 A(4,1,55) 99.5249 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.2644 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 110.5339 calculate D2E/DX2 analytically ! ! A9 A(4,5,7) 109.7119 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 110.764 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 108.0263 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 110.4969 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 107.2085 calculate D2E/DX2 analytically ! ! A14 A(5,8,9) 107.3463 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 111.267 calculate D2E/DX2 analytically ! ! A16 A(5,8,28) 117.1611 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 107.7679 calculate D2E/DX2 analytically ! ! A18 A(9,8,28) 110.6832 calculate D2E/DX2 analytically ! ! A19 A(10,8,28) 102.2722 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 110.33 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 110.1433 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 108.3733 calculate D2E/DX2 analytically ! ! A23 A(10,11,30) 106.4446 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 106.5244 calculate D2E/DX2 analytically ! ! A25 A(12,11,30) 116.6334 calculate D2E/DX2 analytically ! ! A26 A(13,11,30) 108.492 calculate D2E/DX2 analytically ! ! A27 A(11,13,14) 121.064 calculate D2E/DX2 analytically ! ! A28 A(11,13,27) 129.3879 calculate D2E/DX2 analytically ! ! A29 A(14,13,27) 106.8302 calculate D2E/DX2 analytically ! ! A30 A(13,14,15) 123.1625 calculate D2E/DX2 analytically ! ! A31 A(13,14,16) 112.2001 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 124.5743 calculate D2E/DX2 analytically ! ! A33 A(14,16,17) 105.969 calculate D2E/DX2 analytically ! ! A34 A(14,16,34) 116.5901 calculate D2E/DX2 analytically ! ! A35 A(17,16,34) 136.5238 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 130.6479 calculate D2E/DX2 analytically ! ! A37 A(16,17,27) 108.8065 calculate D2E/DX2 analytically ! ! A38 A(18,17,27) 120.0829 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 129.1756 calculate D2E/DX2 analytically ! ! A40 A(17,18,20) 110.1221 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 120.6671 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 114.4237 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 125.3224 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 120.2539 calculate D2E/DX2 analytically ! ! A45 A(20,22,23) 116.9509 calculate D2E/DX2 analytically ! ! A46 A(20,22,26) 123.5316 calculate D2E/DX2 analytically ! ! A47 A(23,22,26) 119.4986 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 114.6022 calculate D2E/DX2 analytically ! ! A49 A(22,23,25) 120.0466 calculate D2E/DX2 analytically ! ! A50 A(24,23,25) 115.798 calculate D2E/DX2 analytically ! ! A51 A(22,26,27) 113.4772 calculate D2E/DX2 analytically ! ! A52 A(13,27,17) 106.1364 calculate D2E/DX2 analytically ! ! A53 A(13,27,26) 126.9668 calculate D2E/DX2 analytically ! ! A54 A(17,27,26) 126.8687 calculate D2E/DX2 analytically ! ! A55 A(8,28,29) 107.314 calculate D2E/DX2 analytically ! ! A56 A(8,28,30) 101.2756 calculate D2E/DX2 analytically ! ! A57 A(8,28,33) 115.4211 calculate D2E/DX2 analytically ! ! A58 A(29,28,30) 107.5504 calculate D2E/DX2 analytically ! ! A59 A(29,28,33) 107.664 calculate D2E/DX2 analytically ! ! A60 A(30,28,33) 117.0031 calculate D2E/DX2 analytically ! ! A61 A(11,30,28) 99.0122 calculate D2E/DX2 analytically ! ! A62 A(11,30,31) 114.3702 calculate D2E/DX2 analytically ! ! A63 A(11,30,32) 109.9894 calculate D2E/DX2 analytically ! ! A64 A(28,30,31) 113.3032 calculate D2E/DX2 analytically ! ! A65 A(28,30,32) 110.7253 calculate D2E/DX2 analytically ! ! A66 A(31,30,32) 109.1223 calculate D2E/DX2 analytically ! ! A67 A(28,33,47) 114.2603 calculate D2E/DX2 analytically ! ! A68 A(16,34,35) 92.7893 calculate D2E/DX2 analytically ! ! A69 A(16,34,36) 86.5121 calculate D2E/DX2 analytically ! ! A70 A(35,34,37) 83.8499 calculate D2E/DX2 analytically ! ! A71 A(36,34,37) 98.224 calculate D2E/DX2 analytically ! ! A72 A(34,35,44) 119.5613 calculate D2E/DX2 analytically ! ! A73 A(34,35,45) 109.513 calculate D2E/DX2 analytically ! ! A74 A(34,35,46) 106.4915 calculate D2E/DX2 analytically ! ! A75 A(44,35,45) 103.1652 calculate D2E/DX2 analytically ! ! A76 A(44,35,46) 110.2199 calculate D2E/DX2 analytically ! ! A77 A(45,35,46) 107.3528 calculate D2E/DX2 analytically ! ! A78 A(34,36,41) 115.2077 calculate D2E/DX2 analytically ! ! A79 A(34,36,42) 104.6774 calculate D2E/DX2 analytically ! ! A80 A(34,36,43) 111.9038 calculate D2E/DX2 analytically ! ! A81 A(41,36,42) 108.0846 calculate D2E/DX2 analytically ! ! A82 A(41,36,43) 107.8582 calculate D2E/DX2 analytically ! ! A83 A(42,36,43) 108.8809 calculate D2E/DX2 analytically ! ! A84 A(34,37,38) 115.5896 calculate D2E/DX2 analytically ! ! A85 A(34,37,39) 99.1865 calculate D2E/DX2 analytically ! ! A86 A(34,37,40) 116.1731 calculate D2E/DX2 analytically ! ! A87 A(38,37,39) 108.5658 calculate D2E/DX2 analytically ! ! A88 A(38,37,40) 107.3892 calculate D2E/DX2 analytically ! ! A89 A(39,37,40) 109.3876 calculate D2E/DX2 analytically ! ! A90 A(33,47,48) 107.1642 calculate D2E/DX2 analytically ! ! A91 A(33,47,49) 106.5148 calculate D2E/DX2 analytically ! ! A92 A(33,47,50) 99.7711 calculate D2E/DX2 analytically ! ! A93 A(48,47,49) 124.3576 calculate D2E/DX2 analytically ! ! A94 A(48,47,50) 112.2926 calculate D2E/DX2 analytically ! ! A95 A(49,47,50) 103.9424 calculate D2E/DX2 analytically ! ! A96 A(47,50,51) 117.2526 calculate D2E/DX2 analytically ! ! A97 A(50,51,52) 111.0671 calculate D2E/DX2 analytically ! ! A98 A(50,51,53) 107.0341 calculate D2E/DX2 analytically ! ! A99 A(50,51,54) 110.9988 calculate D2E/DX2 analytically ! ! A100 A(52,51,53) 109.0578 calculate D2E/DX2 analytically ! ! A101 A(52,51,54) 108.7727 calculate D2E/DX2 analytically ! ! A102 A(53,51,54) 109.881 calculate D2E/DX2 analytically ! ! A103 A(1,55,56) 117.244 calculate D2E/DX2 analytically ! ! A104 A(55,56,57) 110.7879 calculate D2E/DX2 analytically ! ! A105 A(55,56,58) 107.1749 calculate D2E/DX2 analytically ! ! A106 A(55,56,59) 110.9755 calculate D2E/DX2 analytically ! ! A107 A(57,56,58) 109.8075 calculate D2E/DX2 analytically ! ! A108 A(57,56,59) 109.1357 calculate D2E/DX2 analytically ! ! A109 A(58,56,59) 108.9213 calculate D2E/DX2 analytically ! ! A110 L(16,34,37,36,-1) 184.7361 calculate D2E/DX2 analytically ! ! A111 L(35,34,36,37,-1) 182.0739 calculate D2E/DX2 analytically ! ! A112 L(16,34,37,36,-2) 165.1143 calculate D2E/DX2 analytically ! ! A113 L(35,34,36,37,-2) 174.9426 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 5.9124 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,5) 141.5365 calculate D2E/DX2 analytically ! ! D3 D(55,1,4,5) -111.6125 calculate D2E/DX2 analytically ! ! D4 D(2,1,55,56) -34.8741 calculate D2E/DX2 analytically ! ! D5 D(3,1,55,56) -171.8316 calculate D2E/DX2 analytically ! ! D6 D(4,1,55,56) 81.1581 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,6) 38.6404 calculate D2E/DX2 analytically ! ! D8 D(1,4,5,7) -80.3864 calculate D2E/DX2 analytically ! ! D9 D(1,4,5,8) 161.4534 calculate D2E/DX2 analytically ! ! D10 D(4,5,8,9) 175.1601 calculate D2E/DX2 analytically ! ! D11 D(4,5,8,10) -67.1531 calculate D2E/DX2 analytically ! ! D12 D(4,5,8,28) 49.9799 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) -62.0054 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 55.6814 calculate D2E/DX2 analytically ! ! D15 D(6,5,8,28) 172.8144 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,9) 55.4869 calculate D2E/DX2 analytically ! ! D17 D(7,5,8,10) 173.1737 calculate D2E/DX2 analytically ! ! D18 D(7,5,8,28) -69.6933 calculate D2E/DX2 analytically ! ! D19 D(5,8,10,11) 142.5033 calculate D2E/DX2 analytically ! ! D20 D(9,8,10,11) -100.0655 calculate D2E/DX2 analytically ! ! D21 D(28,8,10,11) 16.6315 calculate D2E/DX2 analytically ! ! D22 D(5,8,28,29) -47.4299 calculate D2E/DX2 analytically ! ! D23 D(5,8,28,30) -160.0256 calculate D2E/DX2 analytically ! ! D24 D(5,8,28,33) 72.5749 calculate D2E/DX2 analytically ! ! D25 D(9,8,28,29) -170.9265 calculate D2E/DX2 analytically ! ! D26 D(9,8,28,30) 76.4778 calculate D2E/DX2 analytically ! ! D27 D(9,8,28,33) -50.9216 calculate D2E/DX2 analytically ! ! D28 D(10,8,28,29) 74.4952 calculate D2E/DX2 analytically ! ! D29 D(10,8,28,30) -38.1005 calculate D2E/DX2 analytically ! ! D30 D(10,8,28,33) -165.5 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,12) 139.425 calculate D2E/DX2 analytically ! ! D32 D(8,10,11,13) -104.4036 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,30) 12.1157 calculate D2E/DX2 analytically ! ! D34 D(10,11,13,14) 27.6699 calculate D2E/DX2 analytically ! ! D35 D(10,11,13,27) -173.5919 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,14) 146.162 calculate D2E/DX2 analytically ! ! D37 D(12,11,13,27) -55.0997 calculate D2E/DX2 analytically ! ! D38 D(30,11,13,14) -87.5197 calculate D2E/DX2 analytically ! ! D39 D(30,11,13,27) 71.2185 calculate D2E/DX2 analytically ! ! D40 D(10,11,30,28) -35.2719 calculate D2E/DX2 analytically ! ! D41 D(10,11,30,31) -156.0401 calculate D2E/DX2 analytically ! ! D42 D(10,11,30,32) 80.7666 calculate D2E/DX2 analytically ! ! D43 D(12,11,30,28) -158.6182 calculate D2E/DX2 analytically ! ! D44 D(12,11,30,31) 80.6136 calculate D2E/DX2 analytically ! ! D45 D(12,11,30,32) -42.5798 calculate D2E/DX2 analytically ! ! D46 D(13,11,30,28) 81.168 calculate D2E/DX2 analytically ! ! D47 D(13,11,30,31) -39.6003 calculate D2E/DX2 analytically ! ! D48 D(13,11,30,32) -162.7936 calculate D2E/DX2 analytically ! ! D49 D(11,13,14,15) -14.8684 calculate D2E/DX2 analytically ! ! D50 D(11,13,14,16) 162.3612 calculate D2E/DX2 analytically ! ! D51 D(27,13,14,15) -177.8424 calculate D2E/DX2 analytically ! ! D52 D(27,13,14,16) -0.6128 calculate D2E/DX2 analytically ! ! D53 D(11,13,27,17) -162.0116 calculate D2E/DX2 analytically ! ! D54 D(11,13,27,26) 19.8219 calculate D2E/DX2 analytically ! ! D55 D(14,13,27,17) -0.9484 calculate D2E/DX2 analytically ! ! D56 D(14,13,27,26) -179.1149 calculate D2E/DX2 analytically ! ! D57 D(13,14,16,17) 1.9146 calculate D2E/DX2 analytically ! ! D58 D(13,14,16,34) -168.9438 calculate D2E/DX2 analytically ! ! D59 D(15,14,16,17) 179.0979 calculate D2E/DX2 analytically ! ! D60 D(15,14,16,34) 8.2395 calculate D2E/DX2 analytically ! ! D61 D(14,16,17,18) 169.5411 calculate D2E/DX2 analytically ! ! D62 D(14,16,17,27) -2.4695 calculate D2E/DX2 analytically ! ! D63 D(34,16,17,18) -22.3752 calculate D2E/DX2 analytically ! ! D64 D(34,16,17,27) 165.6142 calculate D2E/DX2 analytically ! ! D65 D(14,16,34,35) 55.1086 calculate D2E/DX2 analytically ! ! D66 D(14,16,34,36) -130.2835 calculate D2E/DX2 analytically ! ! D67 D(17,16,34,35) -112.0652 calculate D2E/DX2 analytically ! ! D68 D(17,16,34,36) 62.5427 calculate D2E/DX2 analytically ! ! D69 D(14,16,37,38) -112.258 calculate D2E/DX2 analytically ! ! D70 D(14,16,37,39) -0.4609 calculate D2E/DX2 analytically ! ! D71 D(14,16,37,40) 113.8458 calculate D2E/DX2 analytically ! ! D72 D(17,16,37,38) 77.7389 calculate D2E/DX2 analytically ! ! D73 D(17,16,37,39) -170.4639 calculate D2E/DX2 analytically ! ! D74 D(17,16,37,40) -56.1572 calculate D2E/DX2 analytically ! ! D75 D(16,17,18,19) -2.0055 calculate D2E/DX2 analytically ! ! D76 D(16,17,18,20) -179.8206 calculate D2E/DX2 analytically ! ! D77 D(27,17,18,19) 169.2487 calculate D2E/DX2 analytically ! ! D78 D(27,17,18,20) -8.5663 calculate D2E/DX2 analytically ! ! D79 D(16,17,27,13) 2.1185 calculate D2E/DX2 analytically ! ! D80 D(16,17,27,26) -179.7126 calculate D2E/DX2 analytically ! ! D81 D(18,17,27,13) -170.8814 calculate D2E/DX2 analytically ! ! D82 D(18,17,27,26) 7.2875 calculate D2E/DX2 analytically ! ! D83 D(17,18,20,21) -174.9459 calculate D2E/DX2 analytically ! ! D84 D(17,18,20,22) 5.043 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,21) 7.0232 calculate D2E/DX2 analytically ! ! D86 D(19,18,20,22) -172.9879 calculate D2E/DX2 analytically ! ! D87 D(18,20,22,23) -177.2573 calculate D2E/DX2 analytically ! ! D88 D(18,20,22,26) 1.1499 calculate D2E/DX2 analytically ! ! D89 D(21,20,22,23) 2.731 calculate D2E/DX2 analytically ! ! D90 D(21,20,22,26) -178.8618 calculate D2E/DX2 analytically ! ! D91 D(20,22,23,24) -171.6783 calculate D2E/DX2 analytically ! ! D92 D(20,22,23,25) -26.8117 calculate D2E/DX2 analytically ! ! D93 D(26,22,23,24) 9.8471 calculate D2E/DX2 analytically ! ! D94 D(26,22,23,25) 154.7138 calculate D2E/DX2 analytically ! ! D95 D(20,22,26,27) -3.5563 calculate D2E/DX2 analytically ! ! D96 D(23,22,26,27) 174.8125 calculate D2E/DX2 analytically ! ! D97 D(22,26,27,13) 177.1822 calculate D2E/DX2 analytically ! ! D98 D(22,26,27,17) -0.6161 calculate D2E/DX2 analytically ! ! D99 D(8,28,30,11) 44.2423 calculate D2E/DX2 analytically ! ! D100 D(8,28,30,31) 165.7902 calculate D2E/DX2 analytically ! ! D101 D(8,28,30,32) -71.2303 calculate D2E/DX2 analytically ! ! D102 D(29,28,30,11) -68.1743 calculate D2E/DX2 analytically ! ! D103 D(29,28,30,31) 53.3737 calculate D2E/DX2 analytically ! ! D104 D(29,28,30,32) 176.3532 calculate D2E/DX2 analytically ! ! D105 D(33,28,30,11) 170.6036 calculate D2E/DX2 analytically ! ! D106 D(33,28,30,31) -67.8484 calculate D2E/DX2 analytically ! ! D107 D(33,28,30,32) 55.1311 calculate D2E/DX2 analytically ! ! D108 D(8,28,33,47) -154.9308 calculate D2E/DX2 analytically ! ! D109 D(29,28,33,47) -35.1177 calculate D2E/DX2 analytically ! ! D110 D(30,28,33,47) 86.0449 calculate D2E/DX2 analytically ! ! D111 D(28,33,47,48) 153.5453 calculate D2E/DX2 analytically ! ! D112 D(28,33,47,49) 18.5008 calculate D2E/DX2 analytically ! ! D113 D(28,33,47,50) -89.322 calculate D2E/DX2 analytically ! ! D114 D(16,34,35,44) 21.198 calculate D2E/DX2 analytically ! ! D115 D(16,34,35,45) 139.8047 calculate D2E/DX2 analytically ! ! D116 D(16,34,35,46) -104.4152 calculate D2E/DX2 analytically ! ! D117 D(37,34,35,44) -174.0254 calculate D2E/DX2 analytically ! ! D118 D(37,34,35,45) -55.4188 calculate D2E/DX2 analytically ! ! D119 D(37,34,35,46) 60.3613 calculate D2E/DX2 analytically ! ! D120 D(44,35,36,41) -146.2791 calculate D2E/DX2 analytically ! ! D121 D(44,35,36,42) -29.3166 calculate D2E/DX2 analytically ! ! D122 D(44,35,36,43) 88.1814 calculate D2E/DX2 analytically ! ! D123 D(45,35,36,41) -29.7723 calculate D2E/DX2 analytically ! ! D124 D(45,35,36,42) 87.1902 calculate D2E/DX2 analytically ! ! D125 D(45,35,36,43) -155.3118 calculate D2E/DX2 analytically ! ! D126 D(46,35,36,41) 86.6822 calculate D2E/DX2 analytically ! ! D127 D(46,35,36,42) -156.3553 calculate D2E/DX2 analytically ! ! D128 D(46,35,36,43) -38.8572 calculate D2E/DX2 analytically ! ! D129 D(16,34,36,41) -170.3504 calculate D2E/DX2 analytically ! ! D130 D(16,34,36,42) -51.7979 calculate D2E/DX2 analytically ! ! D131 D(16,34,36,43) 65.9678 calculate D2E/DX2 analytically ! ! D132 D(37,34,36,41) 24.5353 calculate D2E/DX2 analytically ! ! D133 D(37,34,36,42) 143.0877 calculate D2E/DX2 analytically ! ! D134 D(37,34,36,43) -99.1465 calculate D2E/DX2 analytically ! ! D135 D(35,34,37,38) -173.4955 calculate D2E/DX2 analytically ! ! D136 D(35,34,37,39) -57.7066 calculate D2E/DX2 analytically ! ! D137 D(35,34,37,40) 59.3051 calculate D2E/DX2 analytically ! ! D138 D(36,34,37,38) 11.5619 calculate D2E/DX2 analytically ! ! D139 D(36,34,37,39) 127.3509 calculate D2E/DX2 analytically ! ! D140 D(36,34,37,40) -115.6375 calculate D2E/DX2 analytically ! ! D141 D(33,47,50,51) -78.6345 calculate D2E/DX2 analytically ! ! D142 D(48,47,50,51) 34.5846 calculate D2E/DX2 analytically ! ! D143 D(49,47,50,51) 171.4913 calculate D2E/DX2 analytically ! ! D144 D(47,50,51,52) 69.7637 calculate D2E/DX2 analytically ! ! D145 D(47,50,51,53) -171.2903 calculate D2E/DX2 analytically ! ! D146 D(47,50,51,54) -51.3847 calculate D2E/DX2 analytically ! ! D147 D(1,55,56,57) 47.9062 calculate D2E/DX2 analytically ! ! D148 D(1,55,56,58) 167.6883 calculate D2E/DX2 analytically ! ! D149 D(1,55,56,59) -73.4968 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 Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C12H26N8O10P2Pt Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 20.080903 14.151909 -1.567744 2 8 0 21.016201 13.882245 -2.691951 3 8 0 20.157783 13.493324 -0.196678 4 8 0 20.057406 15.798014 -1.225723 5 6 0 20.752435 16.755469 -2.030659 6 1 0 20.677792 16.492479 -3.090368 7 1 0 21.814418 16.766707 -1.757816 8 6 0 20.210153 18.159142 -1.789724 9 1 0 20.836478 18.855425 -2.364407 10 8 0 18.826887 18.289127 -2.280136 11 6 0 18.074006 19.101486 -1.410862 12 1 0 17.423091 19.763788 -1.984683 13 7 0 17.165085 18.208825 -0.590177 14 6 0 17.504768 16.922771 -0.319459 15 1 0 18.290664 16.395062 -0.844019 16 7 0 16.807497 16.422864 0.688768 17 6 0 15.931017 17.420355 1.076954 18 6 0 14.821122 17.384402 1.966591 19 8 0 14.350232 16.426210 2.588997 20 7 0 14.218987 18.663108 2.045967 21 1 0 13.468729 18.731991 2.725193 22 6 0 14.577112 19.762483 1.291014 23 7 0 13.918951 20.930568 1.548073 24 1 0 14.111471 21.675500 0.891824 25 1 0 12.983422 20.910823 1.928666 26 7 0 15.524022 19.739903 0.378246 27 6 0 16.168490 18.555029 0.300474 28 6 0 20.084338 18.619533 -0.335304 29 1 0 19.597773 17.818735 0.216742 30 6 0 19.073268 19.770390 -0.470593 31 1 0 18.650416 20.087893 0.483834 32 1 0 19.532655 20.634263 -0.964989 33 8 0 21.289502 18.906812 0.308892 34 78 0 17.445190 14.617383 1.444426 35 7 0 19.363513 15.324519 1.789990 36 7 0 15.434792 13.979500 1.266103 37 7 0 18.332663 12.741180 1.701544 38 1 0 17.731162 11.939834 1.512507 39 1 0 19.068720 12.796835 0.942231 40 1 0 18.785933 12.576910 2.601598 41 1 0 15.223356 13.082679 1.702875 42 1 0 14.884059 14.710041 1.749602 43 1 0 15.135571 13.931209 0.291124 44 1 0 19.528639 16.366594 1.874177 45 1 0 19.705538 14.961762 2.682348 46 1 0 19.962239 14.926340 1.044873 47 15 0 21.229910 18.756791 2.002807 48 8 0 22.608649 18.448109 2.464624 49 8 0 20.006575 17.906118 2.319410 50 8 0 20.764221 20.286678 2.402955 51 6 0 21.768585 21.298883 2.391941 52 1 0 22.093818 21.521260 1.366611 53 1 0 21.322343 22.198182 2.828354 54 1 0 22.639853 20.993203 2.979278 55 8 0 18.498053 13.942372 -2.017426 56 6 0 18.144706 14.301563 -3.355564 57 1 0 18.856367 13.880098 -4.071458 58 1 0 17.145291 13.898387 -3.545142 59 1 0 18.117077 15.393450 -3.475472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1021965 0.0939472 0.0686669 Leave Link 202 at Mon Dec 8 20:49:44 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from chk: "complex.chk" (5D, 7F) Pseudo-potential data read from chk file. 544 basis functions, 1113 primitive gaussians, 579 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4931.9940083988 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= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 Mon Dec 8 20:49:44 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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 544 RedAO= T EigKep= 7.68D-04 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 59 MxSgA2= 59. Leave Link 302 at Mon Dec 8 20:49:45 2025, MaxMem= 4026531840 cpu: 10.7 elap: 0.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 8 20:49:45 2025, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.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. GSVD: received Info= 1 from GESDD. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 8 20:49:45 2025, MaxMem= 4026531840 cpu: 7.2 elap: 0.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4025842566 LenY= 4025506746 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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. E= -2465.52034942751 DIIS: error= 2.42D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2465.52034942751 IErMin= 1 ErrMin= 2.42D-08 ErrMax= 2.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=3.31D-07 OVMax= 5.66D-07 SCF Done: E(RB3LYP) = -2465.52034943 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0386 KE= 2.373858354414D+03 PE=-1.563357646390D+04 EE= 5.862203751662D+03 Leave Link 502 at Mon Dec 8 20:49:49 2025, MaxMem= 4026531840 cpu: 86.3 elap: 3.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Dec 8 20:49:49 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: 1 544 NBasis= 544 NAE= 141 NBE= 141 NFC= 0 NFV= 0 NROrb= 544 NOA= 141 NOB= 141 NVA= 403 NVB= 403 Leave Link 801 at Mon Dec 8 20:49:49 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l1101.exe) Using compressed storage, NAtomX= 59. Will process 60 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 11 by ecpmxn. Leave Link 1101 at Mon Dec 8 20:49:50 2025, MaxMem= 4026531840 cpu: 24.6 elap: 1.3 (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 Mon Dec 8 20:49:51 2025, MaxMem= 4026531840 cpu: 1.0 elap: 0.2 (Enter /soft/g16.a03/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 59. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 4026527456. G2DrvN: will do 60 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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 Mon Dec 8 20:52:29 2025, MaxMem= 4026531840 cpu: 3804.3 elap: 158.6 (Enter /soft/g16.a03/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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. Defaulting to unpruned grid for atomic number 78. 18486 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 730000000 NMat= 177 IRICut= 442 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Raff kept on since 67.94% of shell-pairs survive, threshold= 0.20 IRatSp=68. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 2.72D+02 5.43D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 5.03D+01 9.88D-01. 177 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 4.37D-01 6.01D-02. 177 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 2.71D-03 5.67D-03. 177 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 4.97D-06 1.90D-04. 163 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 5.88D-09 5.50D-06. 15 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 5.77D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 5.68D-14 1.00D-09 XBig12= 5.13D-15 6.78D-09. 1 vectors produced by pass 8 Test12= 5.68D-14 1.00D-09 XBig12= 3.03D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1067 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.26 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 Mon Dec 8 20:57:51 2025, MaxMem= 4026531840 cpu: 7725.8 elap: 322.1 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.16970 -77.13984 -19.17051 -19.16444 -19.13590 Alpha occ. eigenvalues -- -19.13271 -19.11268 -19.10226 -19.07586 -19.05252 Alpha occ. eigenvalues -- -19.04692 -19.02406 -14.43357 -14.42491 -14.42186 Alpha occ. eigenvalues -- -14.41143 -14.40670 -14.40375 -14.36971 -14.36113 Alpha occ. eigenvalues -- -10.35897 -10.34265 -10.30092 -10.30077 -10.28030 Alpha occ. eigenvalues -- -10.25173 -10.23299 -10.22001 -10.21739 -10.21000 Alpha occ. eigenvalues -- -10.18318 -10.18220 -6.62389 -6.59460 -4.78833 Alpha occ. eigenvalues -- -4.78724 -4.78481 -4.75909 -4.75778 -4.75554 Alpha occ. eigenvalues -- -3.95920 -2.21678 -2.21285 -2.17132 -1.09650 Alpha occ. eigenvalues -- -1.08084 -1.05648 -1.04630 -1.03505 -1.01355 Alpha occ. eigenvalues -- -0.99144 -0.97071 -0.95668 -0.95507 -0.95295 Alpha occ. eigenvalues -- -0.94179 -0.93057 -0.92756 -0.90810 -0.89801 Alpha occ. eigenvalues -- -0.88858 -0.86768 -0.80890 -0.78350 -0.77218 Alpha occ. eigenvalues -- -0.71830 -0.70578 -0.69463 -0.67513 -0.65071 Alpha occ. eigenvalues -- -0.64320 -0.63114 -0.60807 -0.59280 -0.58580 Alpha occ. eigenvalues -- -0.57595 -0.56929 -0.56373 -0.55562 -0.55207 Alpha occ. eigenvalues -- -0.55027 -0.54131 -0.53061 -0.51892 -0.51712 Alpha occ. eigenvalues -- -0.50857 -0.50630 -0.49789 -0.49674 -0.49078 Alpha occ. eigenvalues -- -0.48312 -0.47630 -0.47225 -0.46715 -0.46630 Alpha occ. eigenvalues -- -0.46199 -0.45799 -0.43855 -0.43556 -0.43371 Alpha occ. eigenvalues -- -0.42957 -0.41929 -0.41661 -0.41060 -0.40617 Alpha occ. eigenvalues -- -0.40199 -0.39434 -0.38589 -0.38244 -0.38016 Alpha occ. eigenvalues -- -0.36799 -0.36180 -0.35508 -0.35443 -0.33519 Alpha occ. eigenvalues -- -0.33130 -0.32829 -0.32509 -0.31973 -0.31672 Alpha occ. eigenvalues -- -0.31445 -0.30355 -0.30260 -0.29391 -0.28968 Alpha occ. eigenvalues -- -0.28670 -0.28423 -0.28122 -0.27967 -0.27743 Alpha occ. eigenvalues -- -0.26061 -0.25708 -0.25106 -0.25087 -0.24996 Alpha occ. eigenvalues -- -0.24671 -0.23947 -0.23401 -0.22964 -0.20952 Alpha occ. eigenvalues -- -0.20546 Alpha virt. eigenvalues -- -0.06401 -0.05265 -0.05172 -0.04232 -0.01055 Alpha virt. eigenvalues -- -0.00168 0.00565 0.01716 0.02369 0.06095 Alpha virt. eigenvalues -- 0.06564 0.07259 0.07787 0.08232 0.08609 Alpha virt. eigenvalues -- 0.08940 0.09489 0.10023 0.10477 0.11165 Alpha virt. eigenvalues -- 0.11402 0.12078 0.12423 0.13046 0.13545 Alpha virt. eigenvalues -- 0.13953 0.14718 0.15188 0.15445 0.15548 Alpha virt. eigenvalues -- 0.16056 0.16621 0.16766 0.16789 0.17752 Alpha virt. eigenvalues -- 0.18020 0.18151 0.18403 0.18666 0.18757 Alpha virt. eigenvalues -- 0.19513 0.19710 0.20023 0.20458 0.20683 Alpha virt. eigenvalues -- 0.21116 0.21301 0.22106 0.22187 0.22917 Alpha virt. eigenvalues -- 0.22999 0.23601 0.24027 0.24200 0.24721 Alpha virt. eigenvalues -- 0.25399 0.25982 0.26684 0.27333 0.27638 Alpha virt. eigenvalues -- 0.27800 0.28685 0.29029 0.29697 0.30759 Alpha virt. eigenvalues -- 0.31418 0.32024 0.32652 0.33150 0.34061 Alpha virt. eigenvalues -- 0.34991 0.36874 0.38034 0.39327 0.40935 Alpha virt. eigenvalues -- 0.41698 0.42018 0.43374 0.44304 0.45520 Alpha virt. eigenvalues -- 0.46630 0.47916 0.48974 0.49898 0.50191 Alpha virt. eigenvalues -- 0.50802 0.51772 0.52934 0.53636 0.54042 Alpha virt. eigenvalues -- 0.54584 0.55458 0.56591 0.56605 0.57364 Alpha virt. eigenvalues -- 0.57924 0.58127 0.58937 0.59429 0.59904 Alpha virt. eigenvalues -- 0.60520 0.60949 0.61764 0.61870 0.62300 Alpha virt. eigenvalues -- 0.63096 0.64387 0.64923 0.65176 0.65586 Alpha virt. eigenvalues -- 0.66288 0.66666 0.67210 0.67426 0.67805 Alpha virt. eigenvalues -- 0.69574 0.70037 0.70788 0.71170 0.71909 Alpha virt. eigenvalues -- 0.72559 0.72937 0.74369 0.74561 0.75001 Alpha virt. eigenvalues -- 0.75282 0.75800 0.77410 0.77759 0.78871 Alpha virt. eigenvalues -- 0.79593 0.80081 0.81098 0.81875 0.82209 Alpha virt. eigenvalues -- 0.82749 0.83234 0.83741 0.84587 0.84747 Alpha virt. eigenvalues -- 0.85130 0.85583 0.86254 0.86510 0.86934 Alpha virt. eigenvalues -- 0.87514 0.87926 0.88507 0.88529 0.88899 Alpha virt. eigenvalues -- 0.89328 0.89599 0.90519 0.90770 0.91218 Alpha virt. eigenvalues -- 0.91852 0.92581 0.92972 0.93387 0.94031 Alpha virt. eigenvalues -- 0.94484 0.94787 0.95470 0.95979 0.96910 Alpha virt. eigenvalues -- 0.97353 0.97891 0.98610 0.99407 1.00405 Alpha virt. eigenvalues -- 1.00660 1.01310 1.01920 1.02270 1.03060 Alpha virt. eigenvalues -- 1.03517 1.04032 1.04980 1.05808 1.06094 Alpha virt. eigenvalues -- 1.06959 1.07402 1.07872 1.08195 1.09323 Alpha virt. eigenvalues -- 1.09648 1.10134 1.11239 1.11974 1.12496 Alpha virt. eigenvalues -- 1.13355 1.14023 1.14220 1.14623 1.15834 Alpha virt. eigenvalues -- 1.16344 1.17127 1.17599 1.18193 1.18668 Alpha virt. eigenvalues -- 1.19734 1.20571 1.20951 1.22054 1.22625 Alpha virt. eigenvalues -- 1.23634 1.25023 1.25656 1.26432 1.27383 Alpha virt. eigenvalues -- 1.28389 1.28473 1.29071 1.29575 1.30547 Alpha virt. eigenvalues -- 1.31010 1.32009 1.32876 1.33063 1.34560 Alpha virt. eigenvalues -- 1.35098 1.36335 1.37526 1.38937 1.39734 Alpha virt. eigenvalues -- 1.41145 1.41548 1.42380 1.43384 1.45420 Alpha virt. eigenvalues -- 1.46534 1.48309 1.48591 1.49110 1.50590 Alpha virt. eigenvalues -- 1.52308 1.53285 1.54703 1.55822 1.56996 Alpha virt. eigenvalues -- 1.57205 1.58186 1.58863 1.60379 1.60727 Alpha virt. eigenvalues -- 1.61288 1.61862 1.62286 1.63460 1.64225 Alpha virt. eigenvalues -- 1.65004 1.65589 1.66520 1.67042 1.67823 Alpha virt. eigenvalues -- 1.69006 1.69488 1.71471 1.72531 1.73576 Alpha virt. eigenvalues -- 1.74486 1.75104 1.76288 1.76698 1.77364 Alpha virt. eigenvalues -- 1.77752 1.78431 1.78737 1.80778 1.80870 Alpha virt. eigenvalues -- 1.81941 1.82424 1.83002 1.83890 1.84630 Alpha virt. eigenvalues -- 1.84904 1.85835 1.86895 1.87739 1.88238 Alpha virt. eigenvalues -- 1.88550 1.89352 1.89940 1.90196 1.90720 Alpha virt. eigenvalues -- 1.90797 1.91331 1.91997 1.92525 1.93238 Alpha virt. eigenvalues -- 1.93886 1.94064 1.95806 1.96232 1.97137 Alpha virt. eigenvalues -- 1.98075 1.99450 1.99730 2.00348 2.01032 Alpha virt. eigenvalues -- 2.01845 2.03746 2.04711 2.05338 2.06284 Alpha virt. eigenvalues -- 2.06999 2.07554 2.07881 2.08511 2.08735 Alpha virt. eigenvalues -- 2.09214 2.10245 2.10955 2.11409 2.11452 Alpha virt. eigenvalues -- 2.13045 2.13655 2.14396 2.15082 2.16114 Alpha virt. eigenvalues -- 2.16636 2.16894 2.17888 2.18147 2.18538 Alpha virt. eigenvalues -- 2.19818 2.20921 2.22244 2.22784 2.23996 Alpha virt. eigenvalues -- 2.25913 2.26766 2.27253 2.29461 2.31398 Alpha virt. eigenvalues -- 2.31594 2.32098 2.32553 2.33372 2.33942 Alpha virt. eigenvalues -- 2.34993 2.36725 2.37642 2.38496 2.38648 Alpha virt. eigenvalues -- 2.39709 2.39742 2.40681 2.41312 2.41625 Alpha virt. eigenvalues -- 2.41919 2.42661 2.43435 2.43601 2.44146 Alpha virt. eigenvalues -- 2.45530 2.47450 2.48793 2.50006 2.51090 Alpha virt. eigenvalues -- 2.51914 2.53827 2.56090 2.56858 2.57854 Alpha virt. eigenvalues -- 2.59200 2.61097 2.62998 2.65905 2.66013 Alpha virt. eigenvalues -- 2.67054 2.68864 2.71198 2.71958 2.72896 Alpha virt. eigenvalues -- 2.75899 2.77910 2.79531 2.81240 2.81845 Alpha virt. eigenvalues -- 2.84119 2.85159 2.85982 2.86787 2.88932 Alpha virt. eigenvalues -- 2.90766 2.91218 2.92371 2.93043 2.93740 Alpha virt. eigenvalues -- 2.95073 2.98817 3.00035 3.01618 3.05260 Alpha virt. eigenvalues -- 3.11427 3.17151 3.28741 3.42941 45.79978 Alpha virt. eigenvalues -- 45.93277 46.02129 114.31972 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 1.341865 2 O -0.607665 3 O -0.691774 4 O -0.639408 5 C -0.024269 6 H 0.163507 7 H 0.179770 8 C 0.098597 9 H 0.147020 10 O -0.514844 11 C 0.250467 12 H 0.168004 13 N -0.459127 14 C 0.228111 15 H 0.307737 16 N -0.575092 17 C 0.161567 18 C 0.560610 19 O -0.489854 20 N -0.665123 21 H 0.353069 22 C 0.660791 23 N -0.756224 24 H 0.369885 25 H 0.345752 26 N -0.469884 27 C 0.432606 28 C 0.127172 29 H 0.160679 30 C -0.327259 31 H 0.197511 32 H 0.161855 33 O -0.604628 34 Pt 0.189490 35 N -1.010625 36 N -0.974784 37 N -0.974270 38 H 0.388254 39 H 0.487808 40 H 0.400432 41 H 0.399352 42 H 0.454584 43 H 0.415465 44 H 0.495737 45 H 0.396467 46 H 0.461727 47 P 1.211295 48 O -0.596910 49 O -0.687001 50 O -0.558685 51 C -0.198806 52 H 0.134846 53 H 0.129417 54 H 0.170516 55 O -0.569612 56 C -0.219383 57 H 0.181583 58 H 0.136187 59 H 0.145495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.341865 2 O -0.607665 3 O -0.691774 4 O -0.639408 5 C 0.319008 8 C 0.245617 10 O -0.514844 11 C 0.418471 13 N -0.459127 14 C 0.535848 16 N -0.575092 17 C 0.161567 18 C 0.560610 19 O -0.489854 20 N -0.312054 22 C 0.660791 23 N -0.040588 26 N -0.469884 27 C 0.432606 28 C 0.287851 30 C 0.032107 33 O -0.604628 34 Pt 0.189490 35 N 0.343305 36 N 0.294617 37 N 0.302224 47 P 1.211295 48 O -0.596910 49 O -0.687001 50 O -0.558685 51 C 0.235974 55 O -0.569612 56 C 0.243881 APT charges: 1 1 P 2.278827 2 O -0.872771 3 O -1.119571 4 O -1.083825 5 C 0.468107 6 H -0.020961 7 H -0.019493 8 C 0.432813 9 H -0.070627 10 O -0.735549 11 C 0.868554 12 H -0.058952 13 N -0.619087 14 C 0.191544 15 H 0.273258 16 N -0.365190 17 C -0.260421 18 C 1.168663 19 O -0.904720 20 N -0.624272 21 H 0.221141 22 C 1.185438 23 N -0.856885 24 H 0.253753 25 H 0.242340 26 N -0.859533 27 C 0.717130 28 C 0.462180 29 H -0.012903 30 C -0.099570 31 H 0.041081 32 H -0.013060 33 O -0.955491 34 Pt 0.601517 35 N -0.495004 36 N -0.374979 37 N -0.434431 38 H 0.142659 39 H 0.447722 40 H 0.151443 41 H 0.158081 42 H 0.322375 43 H 0.173865 44 H 0.490438 45 H 0.138928 46 H 0.319342 47 P 2.247282 48 O -0.866702 49 O -1.122108 50 O -1.002852 51 C 0.550747 52 H -0.057204 53 H -0.062009 54 H -0.015193 55 O -0.951133 56 C 0.475496 57 H -0.002448 58 H -0.043665 59 H -0.044119 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.278827 2 O -0.872771 3 O -1.119571 4 O -1.083825 5 C 0.427654 8 C 0.362186 10 O -0.735549 11 C 0.809603 13 N -0.619087 14 C 0.464802 16 N -0.365190 17 C -0.260421 18 C 1.168663 19 O -0.904720 20 N -0.403131 22 C 1.185438 23 N -0.360791 26 N -0.859533 27 C 0.717130 28 C 0.449277 30 C -0.071548 33 O -0.955491 34 Pt 0.601517 35 N 0.453704 36 N 0.279342 37 N 0.307393 47 P 2.247282 48 O -0.866702 49 O -1.122108 50 O -1.002852 51 C 0.416342 55 O -0.951133 56 C 0.385264 Electronic spatial extent (au): = 651327.1439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -21.2386 Y= 0.0096 Z= 1.2442 Tot= 21.2750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -995.3513 YY= -178.7509 ZZ= -233.7083 XY= -364.9607 XZ= 2.1132 YZ= -11.3198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -526.0812 YY= 290.5193 ZZ= 235.5619 XY= -364.9607 XZ= 2.1132 YZ= -11.3198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33798.9358 YYY= -9112.8409 ZZZ= -267.1476 XYY= -9791.6853 XXY= -16927.0781 XXZ= -399.2596 XZZ= -4383.1829 YZZ= -3985.9537 YYZ= -677.0022 XYZ= -672.2766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002007.4455 YYYY= -316211.5206 ZZZZ= -4442.7490 XXXY= -571609.4304 XXXZ= -16585.8972 YYYX= -286917.5416 YYYZ= -19843.5566 ZZZX= -4408.6094 ZZZY= -5448.4846 XXYY= -358753.3794 XXZZ= -84291.4645 YYZZ= -69879.2790 XXYZ= -22017.8181 YYXZ= -22083.7367 ZZXY= -74805.8491 N-N= 4.931994008399D+03 E-N=-1.563357646667D+04 KE= 2.373858354414D+03 Exact polarizability: 293.263 -13.023 316.956 -34.386 -2.910 242.551 Approx polarizability: 417.519 -13.720 444.703 -62.344 -30.918 386.800 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 8 20:57:52 2025, MaxMem= 4026531840 cpu: 4.0 elap: 0.2 (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= 19306 NPrTT= 120500 LenC2= 16232 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 701 at Mon Dec 8 20:57:53 2025, MaxMem= 4026531840 cpu: 28.9 elap: 1.2 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 8 20:57:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral 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= 800 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Leave Link 703 at Mon Dec 8 21:00:55 2025, MaxMem= 4026531840 cpu: 4368.0 elap: 182.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-8.35591432D+00 3.78655228D-03 4.89496503D-01 Polarizability= 2.93262775D+02-1.30228109D+01 3.16955896D+02 -3.43857109D+01-2.90952962D+00 2.42551060D+02 Full mass-weighted force constant matrix: Low frequencies --- -1.8283 -0.0010 0.0012 0.0015 1.0831 4.5818 Low frequencies --- 21.1220 25.2651 34.2999 Diagonal vibrational polarizability: 383.0288371 231.6815222 210.3520500 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 -- 21.1093 25.2539 34.2848 Red. masses -- 6.5787 5.9605 8.1107 Frc consts -- 0.0017 0.0022 0.0056 IR Inten -- 0.4669 0.4090 10.8164 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.03 0.00 0.07 0.01 0.04 0.05 -0.01 0.03 2 8 0.06 -0.02 0.03 0.13 0.02 0.08 0.12 0.01 0.09 3 8 0.00 -0.03 0.01 0.07 0.07 0.06 0.04 0.03 0.06 4 8 -0.01 -0.03 -0.01 -0.06 0.02 -0.04 -0.06 0.00 -0.03 5 6 0.01 -0.03 0.01 -0.06 0.02 -0.04 -0.06 0.01 -0.02 6 1 0.04 -0.03 0.01 -0.07 0.04 -0.04 -0.08 0.03 -0.02 7 1 0.00 -0.03 0.04 -0.05 0.02 -0.05 -0.05 -0.02 -0.04 8 6 0.01 -0.03 -0.00 -0.05 0.02 -0.02 -0.03 0.01 0.01 9 1 0.02 -0.03 0.01 -0.05 0.03 -0.02 -0.03 0.01 0.01 10 8 0.02 -0.03 -0.03 -0.05 0.03 -0.01 -0.03 0.05 0.05 11 6 0.00 -0.02 -0.04 -0.05 0.02 -0.00 0.00 0.05 0.08 12 1 0.01 -0.03 -0.06 -0.05 0.04 0.01 0.00 0.07 0.11 13 7 -0.00 -0.01 -0.04 -0.05 0.02 -0.01 0.00 0.05 0.08 14 6 -0.03 -0.03 -0.06 -0.05 0.01 -0.04 -0.00 0.04 0.06 15 1 -0.06 -0.04 -0.09 -0.06 0.01 -0.05 0.01 0.05 0.06 16 7 -0.01 -0.01 -0.04 -0.04 0.00 -0.03 -0.02 0.03 0.04 17 6 0.04 0.01 0.01 -0.03 0.00 -0.00 -0.03 0.02 0.04 18 6 0.09 0.04 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.00 19 8 0.09 0.05 0.07 -0.00 -0.02 0.01 -0.08 -0.02 -0.03 20 7 0.15 0.06 0.12 0.00 -0.00 0.05 -0.07 -0.01 0.01 21 1 0.19 0.08 0.16 0.02 -0.01 0.07 -0.09 -0.03 -0.01 22 6 0.15 0.06 0.12 -0.00 0.01 0.06 -0.05 0.00 0.04 23 7 0.22 0.08 0.17 0.01 0.01 0.10 -0.07 -0.00 0.05 24 1 0.22 0.09 0.18 0.01 0.02 0.11 -0.05 0.01 0.07 25 1 0.24 0.12 0.23 0.02 0.01 0.12 -0.08 -0.02 0.02 26 7 0.10 0.03 0.06 -0.02 0.01 0.04 -0.02 0.03 0.07 27 6 0.05 0.01 0.01 -0.03 0.01 0.01 -0.02 0.03 0.07 28 6 -0.02 -0.02 -0.01 -0.04 0.00 -0.02 0.03 0.01 0.02 29 1 -0.04 -0.02 -0.01 -0.05 -0.00 -0.03 0.06 0.01 0.05 30 6 -0.01 -0.01 -0.04 -0.04 0.01 0.00 0.04 0.02 0.07 31 1 -0.02 0.00 -0.05 -0.04 -0.01 0.01 0.07 0.01 0.08 32 1 0.01 -0.03 -0.04 -0.04 0.02 0.02 0.04 0.02 0.07 33 8 -0.03 -0.02 0.02 -0.04 -0.02 -0.01 0.07 0.00 -0.04 34 78 -0.01 -0.01 -0.03 -0.01 0.02 -0.01 -0.05 -0.00 -0.02 35 7 -0.01 -0.01 -0.02 -0.03 0.07 0.01 -0.04 -0.04 0.03 36 7 -0.02 0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.02 -0.07 37 7 -0.02 -0.01 -0.00 0.03 0.04 0.02 -0.07 -0.02 -0.07 38 1 -0.02 -0.01 -0.01 0.06 0.03 0.01 -0.07 -0.01 -0.13 39 1 -0.01 -0.02 0.00 0.05 0.05 0.04 -0.03 -0.00 -0.03 40 1 -0.03 -0.01 0.00 0.01 0.06 0.03 -0.11 -0.07 -0.05 41 1 -0.03 0.01 -0.02 0.02 -0.03 -0.04 -0.06 0.01 -0.09 42 1 0.00 0.01 0.02 -0.01 -0.03 -0.02 -0.05 0.01 -0.06 43 1 -0.04 0.04 -0.00 0.01 -0.01 -0.03 -0.03 0.04 -0.07 44 1 -0.02 -0.01 -0.02 -0.06 0.07 0.01 0.02 -0.05 -0.00 45 1 -0.02 -0.01 -0.02 -0.03 0.08 0.01 -0.08 -0.03 0.05 46 1 -0.01 -0.01 -0.02 -0.01 0.08 0.02 -0.03 -0.09 0.05 47 15 -0.09 0.04 0.02 -0.04 -0.03 -0.01 0.15 0.01 -0.04 48 8 -0.10 0.12 0.09 -0.08 -0.20 -0.02 0.21 0.18 -0.10 49 8 -0.07 -0.00 0.00 -0.13 0.10 -0.01 0.26 -0.11 0.02 50 8 -0.18 0.03 -0.05 0.13 0.01 0.01 0.00 -0.03 -0.04 51 6 -0.23 0.08 -0.04 0.24 -0.09 -0.00 -0.11 0.08 -0.10 52 1 -0.19 0.05 -0.04 0.23 -0.12 -0.01 -0.16 0.09 -0.11 53 1 -0.29 0.08 -0.10 0.35 -0.05 0.02 -0.19 0.04 -0.11 54 1 -0.24 0.14 0.01 0.22 -0.20 -0.03 -0.06 0.19 -0.12 55 8 0.04 -0.06 -0.04 0.10 -0.12 -0.01 0.09 -0.13 -0.02 56 6 0.07 -0.09 -0.05 0.12 -0.22 -0.04 0.12 -0.20 -0.05 57 1 0.10 -0.10 -0.03 0.17 -0.21 0.01 0.18 -0.17 -0.00 58 1 0.08 -0.11 -0.07 0.15 -0.29 -0.05 0.15 -0.28 -0.08 59 1 0.06 -0.10 -0.07 0.05 -0.22 -0.10 0.05 -0.21 -0.09 4 5 6 A A A Frequencies -- 40.6883 50.8566 54.4451 Red. masses -- 5.8798 6.1633 4.4563 Frc consts -- 0.0057 0.0094 0.0078 IR Inten -- 1.3562 2.3565 0.0389 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 0.07 0.04 0.03 0.08 -0.00 -0.03 -0.02 2 8 -0.14 -0.03 -0.02 0.03 0.02 0.07 -0.03 0.00 -0.06 3 8 0.12 0.03 0.08 0.03 0.01 0.07 0.07 -0.01 -0.02 4 8 -0.01 0.00 0.03 0.08 0.03 0.09 -0.07 -0.02 -0.05 5 6 -0.01 -0.01 0.01 0.04 0.02 0.05 -0.03 -0.01 -0.01 6 1 -0.03 -0.02 0.01 0.08 -0.04 0.07 -0.01 0.01 -0.01 7 1 -0.00 -0.02 -0.01 0.04 0.09 0.08 -0.04 -0.03 0.01 8 6 0.01 -0.00 0.01 -0.02 0.01 -0.03 -0.02 -0.01 0.00 9 1 0.02 -0.01 0.01 -0.05 0.00 -0.07 -0.00 -0.02 0.01 10 8 0.01 0.02 0.01 -0.03 -0.07 -0.05 -0.01 0.01 -0.01 11 6 0.02 0.03 0.02 -0.06 -0.05 -0.09 -0.01 0.01 -0.02 12 1 0.03 0.04 0.02 -0.08 -0.11 -0.13 -0.01 0.01 -0.02 13 7 0.01 0.03 0.01 -0.02 -0.04 -0.04 -0.01 0.02 -0.01 14 6 0.00 0.02 -0.03 -0.02 -0.04 -0.03 0.00 0.03 0.01 15 1 0.00 0.02 -0.03 -0.01 -0.04 -0.02 -0.00 0.02 0.01 16 7 -0.00 -0.00 -0.04 -0.01 -0.03 -0.02 0.03 0.04 0.03 17 6 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.02 0.04 0.02 18 6 -0.01 -0.03 -0.04 0.03 -0.00 0.02 0.03 0.05 0.04 19 8 -0.03 -0.06 -0.09 0.03 0.01 0.03 0.06 0.07 0.08 20 7 -0.00 -0.03 0.00 0.05 0.01 0.03 0.00 0.04 -0.00 21 1 -0.01 -0.05 -0.01 0.08 0.03 0.06 0.01 0.05 0.00 22 6 0.02 -0.01 0.04 0.05 0.00 0.02 -0.03 0.02 -0.05 23 7 0.03 -0.01 0.08 0.09 0.02 0.05 -0.07 0.01 -0.10 24 1 0.04 0.01 0.11 0.08 0.02 0.04 -0.10 -0.01 -0.13 25 1 0.03 -0.01 0.08 0.10 0.04 0.09 -0.07 -0.01 -0.10 26 7 0.02 0.02 0.05 0.02 -0.02 -0.01 -0.03 0.01 -0.05 27 6 0.01 0.01 0.01 -0.00 -0.03 -0.03 -0.01 0.02 -0.01 28 6 0.02 -0.00 0.01 -0.05 0.08 -0.06 -0.02 0.01 0.00 29 1 0.01 -0.00 0.01 -0.03 0.10 -0.02 -0.02 0.02 0.01 30 6 0.03 0.01 0.02 -0.09 0.04 -0.13 -0.01 0.01 -0.02 31 1 0.04 0.01 0.02 -0.10 0.08 -0.15 -0.02 0.02 -0.02 32 1 0.04 0.01 0.03 -0.12 0.03 -0.17 -0.00 0.00 -0.02 33 8 0.02 -0.02 0.01 -0.06 0.16 -0.07 -0.03 0.02 0.01 34 78 0.01 -0.00 -0.05 -0.03 -0.02 -0.01 0.03 0.02 -0.01 35 7 -0.01 0.03 0.04 -0.04 -0.03 0.04 0.04 -0.03 -0.03 36 7 0.03 -0.03 -0.15 -0.04 -0.01 -0.05 0.01 0.06 0.04 37 7 0.03 0.01 -0.03 -0.04 -0.03 0.01 0.00 -0.00 -0.08 38 1 0.05 0.01 -0.07 -0.03 -0.03 -0.02 -0.01 0.02 -0.12 39 1 0.07 0.03 0.01 -0.02 -0.02 0.03 0.02 0.01 -0.06 40 1 -0.02 0.01 -0.01 -0.06 -0.03 0.02 -0.01 -0.04 -0.07 41 1 0.03 -0.05 -0.19 -0.05 -0.02 -0.08 0.00 0.06 0.03 42 1 0.00 -0.06 -0.15 -0.03 -0.02 -0.02 0.03 0.06 0.07 43 1 0.07 -0.00 -0.16 -0.03 0.02 -0.05 -0.03 0.08 0.05 44 1 -0.02 0.03 0.03 -0.01 -0.03 -0.03 0.06 -0.03 -0.02 45 1 -0.06 0.05 0.06 -0.09 0.02 0.08 0.04 -0.04 -0.03 46 1 0.03 0.02 0.08 -0.01 -0.08 0.09 0.03 -0.04 -0.03 47 15 0.00 0.02 0.02 0.04 0.02 -0.08 -0.01 -0.02 0.00 48 8 -0.00 0.03 0.04 0.07 0.00 -0.19 0.00 0.01 -0.01 49 8 -0.01 0.04 0.02 0.07 -0.03 -0.08 0.01 -0.06 -0.01 50 8 0.01 0.04 -0.03 0.03 -0.03 0.08 -0.06 -0.05 0.07 51 6 0.01 0.03 -0.07 0.03 -0.03 0.23 -0.07 -0.04 0.29 52 1 0.02 -0.01 -0.07 0.01 0.14 0.26 0.02 0.10 0.34 53 1 0.02 0.05 -0.10 0.03 -0.10 0.38 -0.12 -0.10 0.36 54 1 0.01 0.05 -0.05 0.04 -0.12 0.16 -0.12 -0.11 0.32 55 8 -0.07 -0.03 0.25 0.03 0.08 0.08 -0.01 -0.11 0.04 56 6 -0.21 -0.08 0.27 0.03 0.14 0.10 -0.07 -0.22 0.03 57 1 -0.31 -0.13 0.21 0.02 0.15 0.08 -0.09 -0.25 0.03 58 1 -0.25 -0.06 0.41 0.02 0.16 0.09 -0.07 -0.25 0.10 59 1 -0.19 -0.09 0.22 0.05 0.14 0.14 -0.10 -0.22 -0.04 7 8 9 A A A Frequencies -- 66.5386 77.9856 83.8906 Red. masses -- 5.1969 6.0731 4.6439 Frc consts -- 0.0136 0.0218 0.0193 IR Inten -- 4.3388 3.2862 2.8658 Atom AN X Y Z X Y Z X Y Z 1 15 -0.08 -0.03 -0.02 -0.06 -0.04 0.03 0.05 -0.00 -0.03 2 8 -0.06 -0.04 -0.01 -0.04 -0.01 0.04 0.03 0.07 -0.06 3 8 -0.12 -0.03 -0.02 -0.09 -0.08 0.01 0.12 -0.01 -0.04 4 8 -0.04 -0.03 -0.00 -0.03 -0.04 0.10 -0.04 -0.00 -0.03 5 6 -0.01 -0.03 0.03 0.01 -0.03 0.15 0.02 0.02 0.05 6 1 0.01 -0.02 0.02 0.09 -0.04 0.15 0.09 0.05 0.04 7 1 -0.02 -0.05 0.05 -0.01 -0.01 0.22 -0.00 0.02 0.13 8 6 0.01 -0.02 0.02 -0.01 -0.03 0.10 -0.01 0.01 0.06 9 1 0.03 -0.03 0.03 0.03 -0.04 0.13 0.00 0.03 0.09 10 8 0.02 -0.00 -0.00 0.02 -0.02 0.01 0.01 -0.00 0.01 11 6 0.01 -0.01 -0.01 -0.02 -0.01 -0.04 -0.03 -0.02 -0.01 12 1 0.02 -0.00 -0.02 0.01 -0.01 -0.09 -0.01 -0.02 -0.02 13 7 -0.01 -0.01 -0.03 -0.06 -0.00 -0.08 -0.05 -0.04 -0.05 14 6 -0.03 -0.02 -0.07 -0.04 0.00 -0.08 -0.07 -0.04 -0.04 15 1 -0.03 -0.02 -0.07 -0.04 0.01 -0.09 -0.06 -0.04 -0.03 16 7 -0.04 -0.04 -0.08 0.01 0.01 -0.05 -0.08 -0.03 -0.04 17 6 -0.03 -0.04 -0.06 0.01 -0.01 -0.03 -0.07 -0.01 -0.06 18 6 -0.05 -0.06 -0.09 0.09 -0.01 0.07 -0.06 0.03 -0.04 19 8 -0.09 -0.08 -0.15 0.18 0.00 0.15 -0.08 0.05 -0.02 20 7 -0.02 -0.05 -0.03 0.06 -0.02 0.06 -0.01 0.06 -0.03 21 1 -0.03 -0.06 -0.04 0.11 -0.02 0.12 0.01 0.08 -0.02 22 6 0.03 -0.02 0.03 -0.04 -0.04 -0.01 0.03 0.05 -0.03 23 7 0.09 -0.00 0.11 -0.09 -0.07 -0.03 0.11 0.08 0.00 24 1 0.12 0.03 0.16 -0.17 -0.09 -0.07 0.14 0.08 0.01 25 1 0.10 0.02 0.12 -0.08 -0.11 0.01 0.12 0.14 0.04 26 7 0.03 -0.00 0.03 -0.08 -0.03 -0.06 0.01 0.01 -0.05 27 6 -0.00 -0.02 -0.02 -0.04 -0.01 -0.06 -0.05 -0.02 -0.06 28 6 -0.00 -0.00 0.02 -0.07 0.01 0.08 -0.05 -0.01 0.06 29 1 0.01 0.00 0.04 -0.07 0.03 0.11 -0.04 -0.02 0.06 30 6 -0.01 -0.01 0.00 -0.07 0.00 0.01 -0.07 -0.02 0.04 31 1 -0.02 -0.01 -0.00 -0.12 0.02 -0.02 -0.11 -0.05 0.03 32 1 0.00 -0.01 0.01 -0.04 -0.00 0.02 -0.07 -0.01 0.07 33 8 -0.00 0.03 0.01 -0.07 0.05 0.06 -0.05 0.03 0.05 34 78 0.01 0.02 0.01 0.01 0.03 -0.04 -0.00 -0.00 -0.00 35 7 -0.00 0.07 -0.03 0.01 0.02 0.01 0.00 0.03 -0.11 36 7 0.04 -0.07 -0.01 0.02 0.04 -0.10 -0.01 -0.05 0.21 37 7 0.05 0.06 0.15 -0.03 0.02 0.05 0.09 0.03 -0.02 38 1 0.06 0.02 0.27 -0.05 0.02 0.10 0.11 0.01 -0.03 39 1 0.01 0.01 0.11 -0.04 -0.03 0.04 0.08 0.06 -0.02 40 1 0.11 0.16 0.15 -0.03 0.06 0.06 0.09 0.04 -0.02 41 1 0.07 -0.05 0.04 0.01 -0.01 -0.21 0.04 0.01 0.37 42 1 -0.00 -0.06 -0.07 0.03 -0.01 -0.01 0.00 0.01 0.14 43 1 0.08 -0.14 -0.01 0.01 0.16 -0.10 -0.09 -0.21 0.24 44 1 -0.01 0.07 -0.01 0.02 0.01 0.04 -0.00 0.03 -0.06 45 1 0.04 0.07 -0.04 -0.00 -0.01 0.00 0.05 0.01 -0.13 46 1 -0.02 0.10 -0.05 0.01 0.03 0.01 -0.01 0.06 -0.13 47 15 0.04 0.06 0.01 0.03 0.00 0.06 0.03 -0.02 0.05 48 8 0.06 0.09 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 49 8 0.06 0.04 0.04 0.06 -0.01 0.12 0.06 -0.04 0.09 50 8 0.03 0.05 0.02 0.07 -0.00 0.12 0.03 -0.04 0.10 51 6 0.05 0.04 0.22 0.04 0.03 -0.15 -0.02 0.01 -0.10 52 1 0.15 0.13 0.27 -0.21 -0.01 -0.24 -0.23 0.01 -0.16 53 1 0.02 0.00 0.26 0.11 0.03 -0.09 0.03 -0.01 -0.01 54 1 -0.01 -0.04 0.27 0.18 0.08 -0.34 0.11 0.05 -0.26 55 8 -0.07 0.00 -0.07 -0.05 0.01 -0.02 0.04 -0.08 0.03 56 6 -0.00 -0.11 -0.12 0.03 -0.04 -0.06 -0.05 0.04 0.08 57 1 0.02 -0.19 -0.05 0.05 -0.10 -0.01 -0.10 0.11 -0.00 58 1 -0.00 -0.11 -0.13 0.02 -0.02 -0.09 -0.06 0.05 0.11 59 1 0.02 -0.12 -0.22 0.07 -0.04 -0.12 -0.06 0.05 0.18 10 11 12 A A A Frequencies -- 88.0393 92.4437 100.8824 Red. masses -- 3.8804 6.0004 6.3901 Frc consts -- 0.0177 0.0302 0.0383 IR Inten -- 5.9997 9.6944 2.1821 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.09 0.01 -0.01 -0.03 0.02 0.01 0.06 0.02 2 8 0.09 -0.05 0.05 0.02 0.01 0.04 0.01 -0.02 0.04 3 8 0.01 -0.07 0.01 -0.03 -0.06 0.00 0.00 0.13 0.06 4 8 -0.08 -0.07 -0.04 -0.05 -0.03 0.04 0.01 0.08 -0.08 5 6 -0.05 -0.07 -0.00 -0.05 -0.03 0.04 -0.04 0.05 -0.14 6 1 -0.02 -0.05 -0.01 -0.02 -0.05 0.05 -0.15 0.08 -0.14 7 1 -0.05 -0.09 0.02 -0.05 -0.01 0.06 -0.01 0.02 -0.25 8 6 -0.02 -0.06 0.00 -0.05 -0.02 0.00 0.01 0.06 -0.05 9 1 -0.01 -0.07 0.00 -0.04 -0.05 -0.01 0.02 0.09 0.01 10 8 -0.02 -0.02 0.01 -0.05 -0.02 -0.02 0.01 0.12 -0.05 11 6 0.00 0.00 0.01 -0.04 0.01 -0.04 0.02 0.05 0.01 12 1 0.02 0.02 0.01 -0.05 -0.01 -0.06 0.04 0.12 0.07 13 7 -0.03 0.02 0.00 -0.01 0.04 0.01 -0.03 -0.01 -0.09 14 6 -0.03 0.02 -0.01 0.01 0.04 0.02 -0.02 -0.02 -0.11 15 1 -0.03 0.02 -0.01 0.00 0.04 0.02 -0.02 -0.00 -0.12 16 7 -0.02 0.01 -0.01 0.03 0.05 0.04 -0.02 -0.03 -0.12 17 6 -0.02 0.01 0.00 0.02 0.04 0.03 -0.02 -0.04 -0.10 18 6 -0.00 -0.01 0.02 -0.06 0.00 -0.06 0.05 -0.04 -0.02 19 8 0.02 -0.01 0.03 -0.13 -0.03 -0.17 0.12 -0.03 0.05 20 7 -0.02 -0.01 0.03 -0.05 0.00 -0.04 0.05 -0.04 0.01 21 1 -0.01 -0.02 0.04 -0.11 -0.03 -0.10 0.11 -0.03 0.08 22 6 -0.04 -0.01 0.03 -0.00 0.03 0.03 0.01 -0.04 -0.01 23 7 -0.06 -0.02 0.03 0.04 0.04 0.08 0.01 -0.05 0.02 24 1 -0.07 -0.02 0.03 0.07 0.07 0.12 -0.03 -0.05 0.01 25 1 -0.06 -0.04 0.03 0.04 0.07 0.09 0.02 -0.06 0.05 26 7 -0.04 0.01 0.02 0.01 0.05 0.04 -0.04 -0.04 -0.06 27 6 -0.03 0.02 0.01 0.01 0.04 0.03 -0.03 -0.03 -0.09 28 6 -0.00 -0.05 0.00 -0.06 0.03 -0.02 0.01 -0.07 -0.01 29 1 -0.01 -0.04 0.01 -0.09 0.07 0.01 0.03 -0.13 -0.08 30 6 0.02 -0.03 0.01 -0.03 0.05 -0.08 0.01 -0.06 0.10 31 1 0.03 -0.02 0.01 -0.03 0.11 -0.10 0.00 -0.17 0.13 32 1 0.04 -0.04 0.01 -0.01 0.01 -0.13 0.02 -0.01 0.21 33 8 0.01 -0.07 -0.01 -0.06 0.02 -0.01 0.03 -0.13 -0.01 34 78 0.01 0.02 -0.02 0.06 0.04 0.02 -0.01 0.03 0.02 35 7 0.01 0.03 -0.04 0.07 -0.06 0.06 -0.02 0.02 0.02 36 7 0.01 0.01 -0.00 0.06 0.06 -0.14 0.00 -0.01 -0.01 37 7 0.00 0.03 0.01 -0.01 0.01 0.03 0.04 0.08 0.19 38 1 0.00 0.03 0.02 -0.04 0.03 0.05 0.08 0.03 0.28 39 1 0.01 0.01 0.02 -0.02 -0.03 0.02 0.02 0.04 0.18 40 1 -0.01 0.05 0.02 -0.00 0.01 0.03 0.07 0.19 0.20 41 1 0.03 0.00 -0.01 0.02 0.04 -0.19 0.01 -0.03 -0.04 42 1 0.01 -0.00 0.01 0.02 0.04 -0.16 -0.00 -0.03 0.01 43 1 0.00 0.01 0.00 0.15 0.10 -0.17 0.01 0.02 -0.01 44 1 0.01 0.03 -0.02 0.10 -0.06 0.04 0.01 0.02 -0.00 45 1 0.02 0.02 -0.05 0.04 -0.06 0.07 -0.05 0.05 0.05 46 1 0.00 0.04 -0.04 0.06 -0.09 0.07 -0.02 -0.03 0.04 47 15 0.01 0.02 -0.01 -0.04 -0.09 -0.02 0.02 -0.11 -0.01 48 8 0.01 0.05 0.02 -0.02 -0.12 -0.07 0.03 -0.04 0.00 49 8 0.01 0.02 0.02 -0.02 -0.11 -0.03 0.05 -0.14 0.00 50 8 -0.00 0.03 -0.08 -0.07 -0.14 0.09 -0.07 -0.14 -0.03 51 6 0.04 -0.00 0.10 -0.16 -0.06 -0.08 -0.15 -0.07 0.03 52 1 0.23 -0.01 0.15 -0.43 0.04 -0.15 -0.12 -0.04 0.04 53 1 -0.01 0.01 0.02 -0.11 -0.12 0.10 -0.23 -0.10 0.02 54 1 -0.08 -0.03 0.25 0.02 -0.03 -0.32 -0.15 -0.01 0.06 55 8 0.05 -0.14 -0.03 0.00 -0.05 -0.03 0.00 0.06 0.04 56 6 0.00 0.25 0.08 0.02 0.05 -0.01 -0.01 0.04 0.04 57 1 0.01 0.51 -0.06 0.06 0.14 -0.02 -0.01 0.04 0.04 58 1 0.02 0.26 -0.03 0.04 0.04 -0.07 -0.00 0.03 0.05 59 1 -0.05 0.29 0.42 -0.01 0.06 0.09 -0.02 0.04 0.03 13 14 15 A A A Frequencies -- 117.2229 119.7999 130.4170 Red. masses -- 5.0817 1.7841 2.2077 Frc consts -- 0.0411 0.0151 0.0221 IR Inten -- 4.3308 0.1552 0.3619 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.02 0.03 -0.01 -0.01 -0.02 0.02 -0.00 0.01 2 8 -0.02 -0.02 -0.01 0.01 -0.03 0.01 -0.02 -0.03 -0.01 3 8 0.03 -0.09 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 4 8 0.13 -0.03 0.12 -0.06 0.00 -0.08 0.09 -0.01 0.06 5 6 0.05 -0.03 0.04 0.00 0.00 -0.02 -0.01 -0.02 -0.04 6 1 0.03 -0.09 0.06 0.03 0.03 -0.03 -0.11 -0.04 -0.03 7 1 0.06 0.02 0.01 -0.00 -0.04 0.02 0.01 0.01 -0.15 8 6 0.03 -0.03 -0.01 0.03 0.01 -0.01 -0.02 -0.03 -0.01 9 1 0.01 -0.05 -0.06 0.04 0.00 -0.02 -0.05 -0.01 -0.01 10 8 0.01 -0.05 0.02 0.03 0.02 -0.01 -0.04 -0.04 0.02 11 6 0.04 0.02 -0.02 0.03 0.01 -0.00 -0.01 -0.02 0.03 12 1 0.04 -0.00 -0.05 0.01 0.01 0.00 0.01 0.01 0.04 13 7 0.03 0.06 0.04 0.04 0.01 0.01 -0.04 -0.01 0.01 14 6 0.02 0.05 -0.00 0.03 0.00 0.00 -0.04 -0.01 0.02 15 1 0.02 0.06 -0.00 0.03 0.01 -0.00 -0.04 -0.02 0.02 16 7 0.00 0.02 -0.03 0.02 -0.00 -0.01 -0.04 -0.00 0.02 17 6 0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.04 0.00 0.01 18 6 0.00 -0.05 -0.01 0.03 -0.02 -0.00 -0.04 0.03 0.02 19 8 0.03 -0.08 -0.03 0.04 -0.02 -0.00 -0.04 0.04 0.04 20 7 -0.04 -0.08 0.01 0.02 -0.03 -0.00 -0.02 0.04 0.02 21 1 -0.04 -0.12 0.01 0.01 -0.03 -0.01 -0.01 0.06 0.02 22 6 -0.05 -0.05 0.06 0.01 -0.02 0.00 -0.02 0.03 0.00 23 7 -0.10 -0.08 0.10 -0.02 -0.03 -0.01 0.01 0.04 -0.01 24 1 -0.12 -0.05 0.14 -0.02 -0.03 -0.01 0.01 0.03 -0.02 25 1 -0.12 -0.15 0.06 -0.03 -0.06 -0.04 0.01 0.06 0.01 26 7 -0.02 0.02 0.08 0.02 -0.00 0.02 -0.03 0.00 -0.01 27 6 0.01 0.04 0.04 0.03 0.00 0.01 -0.04 -0.00 0.00 28 6 0.04 0.03 -0.03 0.03 0.03 -0.01 -0.00 -0.07 0.00 29 1 0.01 0.06 -0.02 0.03 0.03 -0.01 0.01 -0.09 -0.01 30 6 0.07 0.05 -0.07 0.03 0.02 -0.02 -0.00 -0.07 0.05 31 1 0.10 0.11 -0.08 0.04 0.03 -0.01 0.01 -0.10 0.06 32 1 0.08 0.01 -0.13 0.03 0.02 -0.03 0.00 -0.05 0.08 33 8 0.04 0.00 -0.02 0.02 0.05 0.00 0.01 -0.08 -0.01 34 78 -0.02 0.04 -0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 35 7 0.01 0.02 -0.14 -0.02 0.01 -0.01 0.00 0.02 0.01 36 7 -0.03 0.00 0.25 -0.01 -0.01 0.01 0.02 -0.01 -0.03 37 7 -0.02 0.04 0.02 -0.01 -0.00 0.03 0.03 0.01 -0.03 38 1 -0.03 0.04 0.03 -0.00 -0.01 0.03 0.03 0.01 -0.03 39 1 -0.02 0.01 0.02 -0.01 -0.00 0.03 0.03 0.02 -0.04 40 1 -0.03 0.06 0.02 -0.01 0.01 0.03 0.03 0.01 -0.03 41 1 0.05 0.08 0.44 -0.01 -0.01 0.02 0.02 -0.02 -0.06 42 1 0.01 0.08 0.18 -0.01 -0.01 0.00 0.01 -0.03 -0.01 43 1 -0.15 -0.19 0.29 -0.01 -0.02 0.01 0.02 0.03 -0.04 44 1 0.02 0.02 -0.14 -0.02 0.01 -0.01 -0.00 0.03 0.02 45 1 0.01 0.03 -0.14 -0.01 0.02 -0.01 0.00 0.01 0.00 46 1 -0.00 0.00 -0.13 -0.02 0.01 -0.01 0.02 0.04 0.01 47 15 -0.01 -0.03 -0.02 -0.00 0.02 0.00 0.00 -0.00 -0.01 48 8 -0.02 -0.05 0.01 -0.01 -0.02 0.01 0.00 0.02 0.01 49 8 -0.02 -0.03 -0.07 -0.02 0.03 -0.03 -0.00 0.02 0.02 50 8 -0.03 -0.04 -0.01 0.01 0.01 0.05 0.00 0.01 -0.06 51 6 -0.05 -0.02 -0.01 -0.02 0.05 -0.00 -0.01 0.02 0.04 52 1 -0.09 0.02 -0.02 -0.44 0.40 -0.06 -0.32 0.42 0.02 53 1 -0.06 -0.04 0.03 0.13 -0.11 0.48 0.13 -0.15 0.52 54 1 -0.03 -0.02 -0.05 0.22 -0.13 -0.45 0.17 -0.21 -0.34 55 8 0.01 0.08 0.05 0.00 -0.07 -0.01 0.00 0.08 0.01 56 6 0.04 -0.05 0.00 -0.03 0.02 0.02 0.04 0.00 -0.02 57 1 0.00 -0.19 0.05 -0.03 0.09 -0.03 0.04 -0.09 0.03 58 1 0.00 0.01 0.06 -0.02 0.01 0.00 0.03 0.04 -0.01 59 1 0.12 -0.06 -0.13 -0.06 0.03 0.10 0.10 -0.01 -0.10 16 17 18 A A A Frequencies -- 138.9010 147.5597 151.5974 Red. masses -- 5.6583 2.6068 1.4694 Frc consts -- 0.0643 0.0334 0.0199 IR Inten -- 4.9476 1.1072 0.2805 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 -0.02 -0.07 -0.03 0.01 0.04 -0.02 -0.01 0.02 2 8 0.00 -0.04 -0.12 0.00 -0.00 0.07 0.00 -0.06 0.05 3 8 0.09 -0.01 -0.07 -0.06 -0.00 0.04 -0.03 0.04 0.04 4 8 0.07 -0.02 -0.07 -0.00 0.01 0.04 -0.04 0.00 -0.04 5 6 0.09 0.00 -0.02 -0.06 0.00 -0.03 -0.01 0.01 -0.01 6 1 0.15 0.02 -0.03 -0.16 -0.00 -0.02 0.01 0.03 -0.02 7 1 0.08 0.03 0.04 -0.04 -0.02 -0.12 -0.02 0.00 0.01 8 6 0.04 -0.02 -0.00 -0.02 0.02 0.00 -0.01 0.01 -0.00 9 1 0.02 0.01 0.02 0.02 0.00 0.02 0.00 0.01 0.01 10 8 0.04 -0.07 -0.01 -0.00 0.08 -0.03 -0.00 0.03 -0.01 11 6 0.01 -0.06 -0.04 -0.01 0.04 0.00 -0.01 0.02 0.00 12 1 0.04 -0.05 -0.08 -0.00 0.06 0.03 -0.01 0.02 0.01 13 7 -0.04 -0.04 -0.07 -0.01 0.00 -0.04 -0.01 0.01 -0.01 14 6 0.03 -0.01 0.01 0.03 0.02 -0.01 0.00 0.01 -0.00 15 1 0.06 0.00 0.04 0.05 0.03 0.00 0.00 0.01 -0.01 16 7 0.04 0.02 0.02 0.05 0.01 -0.01 0.01 0.01 0.00 17 6 -0.03 -0.03 -0.06 -0.00 -0.01 -0.04 0.00 0.00 -0.00 18 6 -0.01 -0.06 -0.03 0.00 -0.02 -0.04 -0.00 0.00 -0.01 19 8 0.03 -0.08 -0.02 0.02 -0.02 -0.03 -0.01 0.00 -0.01 20 7 -0.02 -0.08 -0.00 -0.01 -0.03 -0.04 -0.01 -0.00 -0.01 21 1 0.02 -0.09 0.04 0.01 -0.03 -0.03 -0.01 -0.00 -0.01 22 6 -0.03 -0.07 0.02 0.00 -0.02 -0.02 -0.00 0.00 -0.00 23 7 0.07 -0.05 0.17 0.06 0.00 0.05 0.01 0.01 0.01 24 1 0.05 -0.00 0.21 0.07 0.02 0.08 0.01 0.01 0.01 25 1 0.11 -0.01 0.28 0.09 0.04 0.11 0.01 0.01 0.02 26 7 -0.10 -0.06 -0.06 -0.03 -0.02 -0.05 -0.01 0.00 -0.01 27 6 -0.08 -0.05 -0.09 -0.03 -0.02 -0.06 -0.01 0.00 -0.01 28 6 0.01 -0.04 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 29 1 0.03 -0.06 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 30 6 -0.02 -0.06 -0.01 -0.01 -0.00 0.04 -0.01 0.00 0.01 31 1 -0.05 -0.08 -0.01 -0.02 -0.03 0.05 -0.01 -0.01 0.02 32 1 -0.02 -0.05 0.02 -0.01 0.02 0.08 -0.01 0.01 0.03 33 8 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 34 78 -0.03 0.05 0.05 0.02 -0.00 -0.01 0.01 -0.01 -0.01 35 7 0.01 -0.03 0.05 0.04 -0.05 0.02 0.01 -0.01 0.01 36 7 -0.03 0.12 -0.09 -0.01 0.05 0.12 0.00 0.00 0.06 37 7 -0.08 -0.02 -0.16 -0.11 -0.07 -0.09 -0.03 -0.03 -0.03 38 1 -0.12 0.04 -0.30 -0.17 -0.01 -0.18 -0.05 -0.00 -0.07 39 1 -0.06 0.04 -0.14 -0.08 -0.06 -0.06 -0.02 -0.02 -0.02 40 1 -0.11 -0.18 -0.18 -0.15 -0.19 -0.08 -0.06 -0.07 -0.03 41 1 -0.08 0.07 -0.22 0.00 0.09 0.21 0.01 0.03 0.11 42 1 -0.03 0.08 -0.03 0.04 0.10 0.10 0.02 0.03 0.04 43 1 0.03 0.26 -0.12 -0.08 -0.03 0.15 -0.03 -0.05 0.07 44 1 0.03 -0.04 0.07 0.04 -0.06 0.02 0.01 -0.01 0.01 45 1 0.02 -0.08 0.03 0.00 -0.06 0.03 -0.01 -0.01 0.02 46 1 -0.01 -0.02 0.02 0.04 -0.07 0.04 0.02 -0.03 0.02 47 15 0.00 0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 48 8 0.01 0.02 0.01 -0.01 0.02 0.01 -0.00 0.00 -0.01 49 8 0.01 0.01 0.03 -0.00 0.01 0.01 -0.00 0.00 0.01 50 8 0.02 0.02 0.01 0.01 0.03 -0.03 0.00 0.00 0.01 51 6 0.03 0.01 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 52 1 0.01 0.02 -0.01 -0.01 0.07 0.00 0.01 -0.01 -0.00 53 1 0.06 0.01 0.03 0.07 -0.02 0.09 0.01 0.01 -0.01 54 1 0.05 -0.01 -0.03 0.05 -0.06 -0.06 0.00 0.00 0.00 55 8 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.00 0.01 56 6 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.05 0.03 -0.00 57 1 -0.16 -0.17 -0.03 0.22 0.32 0.04 -0.24 -0.42 -0.03 58 1 -0.11 0.16 0.13 0.16 -0.36 -0.14 -0.18 0.52 0.15 59 1 0.17 -0.01 -0.04 -0.40 -0.01 0.10 0.59 0.03 -0.13 19 20 21 A A A Frequencies -- 166.0586 171.7274 178.0818 Red. masses -- 5.2796 6.1763 3.9882 Frc consts -- 0.0858 0.1073 0.0745 IR Inten -- 5.0160 5.1674 10.5803 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.06 0.01 -0.04 0.01 0.02 0.06 -0.06 -0.02 2 8 0.02 0.31 -0.03 0.01 0.14 0.02 0.00 -0.01 -0.07 3 8 0.04 -0.07 -0.05 -0.02 -0.04 -0.01 0.06 -0.13 -0.05 4 8 -0.12 0.03 0.11 -0.10 0.01 0.05 0.09 -0.05 0.07 5 6 -0.02 -0.01 0.14 0.03 -0.02 0.10 -0.13 -0.00 -0.08 6 1 0.10 -0.08 0.15 0.14 -0.06 0.11 -0.38 0.02 -0.07 7 1 -0.05 -0.00 0.26 -0.01 -0.04 0.23 -0.07 -0.00 -0.34 8 6 -0.02 -0.01 0.03 0.05 0.01 0.00 -0.06 0.02 0.01 9 1 0.03 -0.03 0.06 0.04 -0.04 -0.07 -0.02 -0.01 0.02 10 8 0.01 0.04 -0.04 0.03 -0.00 0.05 -0.05 0.14 -0.02 11 6 0.01 0.02 -0.03 0.05 0.02 0.05 -0.04 0.07 0.05 12 1 0.01 0.03 -0.02 0.05 0.01 0.05 -0.07 0.09 0.11 13 7 0.00 0.00 -0.05 0.02 0.02 0.05 0.03 0.01 0.02 14 6 -0.02 -0.01 -0.08 0.06 0.04 0.10 0.05 0.01 0.00 15 1 -0.05 -0.02 -0.11 0.13 0.08 0.17 0.06 0.01 0.01 16 7 0.02 -0.01 -0.05 -0.04 -0.00 0.01 0.04 -0.01 -0.01 17 6 0.07 0.02 0.01 -0.17 -0.06 -0.12 0.02 -0.03 -0.01 18 6 0.06 -0.01 -0.02 -0.09 -0.00 -0.01 0.01 -0.01 -0.02 19 8 0.03 -0.04 -0.08 0.04 0.06 0.19 -0.00 0.00 0.01 20 7 0.05 -0.02 0.00 -0.13 -0.02 -0.09 -0.00 -0.02 -0.05 21 1 0.02 -0.05 -0.04 -0.01 0.05 0.04 -0.02 -0.02 -0.06 22 6 0.03 -0.01 -0.00 -0.07 -0.00 -0.04 0.02 -0.01 -0.02 23 7 -0.03 -0.04 -0.04 0.11 0.07 0.13 0.04 -0.00 -0.03 24 1 -0.05 -0.04 -0.05 0.19 0.10 0.19 0.07 0.00 -0.02 25 1 -0.03 -0.08 -0.05 0.12 0.15 0.14 0.05 0.03 -0.02 26 7 0.05 0.01 0.02 -0.11 -0.03 -0.09 0.05 -0.01 0.00 27 6 0.06 0.02 0.01 -0.13 -0.04 -0.10 0.02 -0.02 0.01 28 6 -0.05 -0.03 0.01 0.10 0.06 -0.03 -0.04 0.03 0.02 29 1 -0.10 -0.00 0.01 0.10 0.07 -0.01 -0.02 0.03 0.03 30 6 -0.00 0.01 -0.00 0.08 0.04 0.01 -0.03 0.04 0.05 31 1 -0.03 0.03 -0.02 0.11 0.03 0.03 -0.01 0.01 0.07 32 1 0.03 -0.00 -0.00 0.03 0.05 -0.02 -0.02 0.05 0.08 33 8 -0.01 -0.15 -0.02 0.11 0.04 -0.04 -0.04 0.05 0.01 34 78 -0.01 -0.00 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.00 35 7 0.01 -0.04 0.02 0.01 -0.03 -0.02 0.03 -0.06 -0.08 36 7 -0.01 0.02 0.01 -0.01 0.04 -0.03 -0.06 0.14 -0.03 37 7 -0.03 -0.02 -0.00 0.05 0.01 0.10 -0.01 0.00 0.15 38 1 -0.04 -0.01 -0.02 0.06 -0.02 0.20 -0.01 -0.03 0.25 39 1 -0.03 -0.02 0.00 0.02 -0.04 0.07 -0.03 -0.08 0.15 40 1 -0.03 -0.05 -0.00 0.08 0.12 0.10 0.00 0.11 0.16 41 1 -0.04 0.04 0.03 -0.04 -0.04 -0.21 -0.15 0.09 -0.19 42 1 -0.01 0.05 -0.02 0.03 -0.03 0.11 -0.00 0.12 0.07 43 1 0.00 -0.00 0.00 -0.03 0.25 -0.04 -0.05 0.32 -0.04 44 1 0.02 -0.04 0.02 0.02 -0.02 -0.07 0.03 -0.06 -0.07 45 1 0.00 -0.05 0.02 0.00 0.02 0.01 0.08 -0.06 -0.10 46 1 0.01 -0.04 0.02 0.02 -0.06 0.00 -0.00 -0.05 -0.11 47 15 -0.01 -0.02 -0.03 0.02 -0.00 -0.04 -0.02 0.03 0.01 48 8 -0.00 0.05 0.01 -0.03 -0.05 0.08 -0.01 0.03 -0.02 49 8 0.01 -0.02 0.04 -0.02 0.01 -0.16 -0.01 0.01 0.01 50 8 -0.01 0.02 -0.19 -0.01 -0.01 -0.05 0.01 0.03 0.04 51 6 0.05 -0.04 0.02 -0.02 0.01 -0.01 0.04 0.01 -0.01 52 1 -0.01 0.22 0.05 -0.03 0.06 0.00 0.03 -0.03 -0.02 53 1 0.15 -0.12 0.30 -0.04 -0.02 0.03 0.07 0.03 -0.03 54 1 0.07 -0.26 -0.14 -0.02 -0.00 -0.02 0.04 0.01 -0.01 55 8 0.01 -0.04 -0.00 -0.01 -0.06 -0.02 0.04 -0.01 0.01 56 6 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.03 57 1 -0.17 -0.22 -0.03 -0.10 -0.12 -0.03 -0.10 -0.12 -0.01 58 1 -0.13 0.25 0.12 -0.07 0.12 0.04 -0.06 0.14 0.10 59 1 0.27 -0.01 -0.05 0.14 -0.01 -0.01 0.16 0.00 -0.01 22 23 24 A A A Frequencies -- 190.7862 198.6646 207.3528 Red. masses -- 4.0345 6.4364 5.2307 Frc consts -- 0.0865 0.1497 0.1325 IR Inten -- 3.9870 5.4391 2.7401 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.05 -0.00 0.00 -0.01 0.00 -0.03 0.01 0.03 2 8 0.02 -0.01 0.03 0.01 0.03 0.01 0.01 0.14 0.03 3 8 -0.02 0.11 0.03 -0.01 -0.05 -0.01 -0.02 -0.04 -0.00 4 8 -0.03 0.05 -0.09 -0.00 -0.00 0.02 -0.05 0.00 0.07 5 6 0.10 0.04 0.03 0.01 -0.01 0.01 -0.08 -0.06 -0.04 6 1 0.27 0.04 0.02 -0.01 -0.02 0.02 -0.23 -0.08 -0.02 7 1 0.06 0.06 0.21 0.01 -0.03 0.00 -0.05 -0.13 -0.17 8 6 0.02 0.00 -0.00 0.04 0.02 -0.01 0.00 -0.03 -0.02 9 1 -0.04 0.06 -0.00 0.04 -0.01 -0.04 -0.01 -0.05 -0.05 10 8 -0.00 -0.11 0.03 0.03 0.03 0.02 -0.01 -0.03 0.03 11 6 -0.01 -0.08 -0.00 0.02 0.01 0.04 -0.01 -0.08 0.08 12 1 -0.00 -0.10 -0.03 0.05 0.04 0.05 -0.01 -0.05 0.12 13 7 -0.02 -0.05 0.01 -0.03 -0.01 -0.03 0.02 -0.10 0.03 14 6 -0.04 -0.05 -0.01 -0.00 0.01 0.01 -0.00 -0.10 0.01 15 1 -0.06 -0.05 -0.04 0.04 0.03 0.04 -0.01 -0.11 0.01 16 7 -0.00 -0.04 0.02 -0.02 -0.01 -0.01 0.00 -0.06 0.02 17 6 0.02 -0.03 0.07 -0.04 -0.02 -0.03 0.03 -0.07 0.06 18 6 -0.02 -0.02 0.02 -0.01 0.01 0.02 0.01 -0.06 0.03 19 8 -0.09 -0.01 -0.00 -0.19 -0.02 -0.17 -0.02 -0.04 0.04 20 7 -0.03 -0.03 -0.01 0.27 0.12 0.33 -0.00 -0.05 -0.05 21 1 -0.09 -0.05 -0.07 0.32 0.15 0.39 -0.05 -0.04 -0.10 22 6 0.01 -0.02 0.02 0.01 0.01 0.06 0.07 -0.06 -0.02 23 7 -0.01 -0.03 -0.02 -0.08 -0.01 -0.05 0.08 -0.04 -0.10 24 1 0.01 -0.02 -0.01 -0.24 -0.11 -0.20 0.15 -0.06 -0.10 25 1 -0.00 -0.01 -0.01 -0.04 -0.07 0.04 0.08 0.01 -0.12 26 7 0.05 -0.02 0.06 -0.16 -0.07 -0.12 0.12 -0.07 0.03 27 6 0.03 -0.03 0.06 -0.07 -0.03 -0.05 0.06 -0.08 0.05 28 6 -0.00 -0.03 0.00 0.07 0.01 -0.01 0.05 -0.06 -0.00 29 1 0.01 -0.05 -0.02 0.13 -0.02 -0.01 0.14 -0.12 -0.02 30 6 -0.04 -0.06 0.01 0.01 -0.04 0.08 -0.02 -0.12 0.11 31 1 -0.05 -0.07 0.00 0.02 -0.13 0.12 -0.01 -0.25 0.16 32 1 -0.05 -0.04 0.02 -0.04 0.03 0.15 -0.08 -0.05 0.20 33 8 -0.01 -0.02 0.00 0.07 0.08 -0.02 0.04 0.06 -0.02 34 78 0.02 0.00 -0.03 0.01 -0.00 -0.00 -0.00 0.05 -0.02 35 7 0.05 -0.06 -0.06 0.04 -0.05 -0.04 -0.02 0.08 0.01 36 7 -0.08 0.25 0.05 -0.01 0.05 -0.00 0.01 0.00 0.01 37 7 -0.03 -0.00 0.12 -0.04 -0.02 0.04 -0.05 0.01 -0.09 38 1 -0.05 -0.01 0.19 -0.07 -0.01 0.06 -0.08 0.05 -0.18 39 1 -0.03 -0.07 0.14 -0.05 -0.06 0.04 -0.02 0.03 -0.07 40 1 -0.05 0.07 0.14 -0.05 -0.01 0.05 -0.08 -0.09 -0.09 41 1 -0.18 0.20 -0.11 -0.05 0.11 0.09 0.06 -0.02 -0.01 42 1 0.03 0.25 0.20 -0.02 0.11 -0.10 -0.00 -0.03 0.05 43 1 -0.15 0.47 0.06 0.03 -0.05 -0.01 -0.02 0.02 0.02 44 1 0.06 -0.07 -0.07 0.05 -0.05 -0.07 -0.02 0.09 0.01 45 1 0.05 -0.05 -0.06 0.04 -0.03 -0.03 -0.04 0.08 0.02 46 1 0.02 -0.10 -0.07 0.02 -0.09 -0.03 0.01 0.09 0.04 47 15 -0.01 0.00 0.01 0.02 0.02 -0.02 0.02 0.01 -0.03 48 8 -0.00 0.03 0.01 -0.02 -0.04 0.05 0.00 -0.11 -0.04 49 8 0.01 -0.02 0.01 -0.02 0.02 -0.13 -0.04 0.08 -0.08 50 8 -0.00 0.01 -0.03 0.01 0.00 0.02 0.03 -0.02 0.09 51 6 0.04 -0.02 -0.01 -0.01 0.03 -0.00 -0.10 0.09 0.02 52 1 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.06 0.01 0.02 53 1 0.08 -0.02 0.05 -0.04 0.03 -0.04 -0.24 0.09 -0.12 54 1 0.04 -0.09 -0.04 -0.01 0.08 0.02 -0.10 0.29 0.12 55 8 -0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.01 56 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.01 -0.00 57 1 0.01 0.05 0.01 -0.05 -0.03 -0.01 -0.05 -0.06 -0.02 58 1 0.00 -0.10 0.01 -0.03 0.02 0.04 -0.04 0.11 0.01 59 1 -0.12 -0.01 0.01 0.02 -0.01 0.01 0.11 0.01 -0.00 25 26 27 A A A Frequencies -- 221.7049 223.9939 234.2561 Red. masses -- 5.0406 3.8887 3.8170 Frc consts -- 0.1460 0.1150 0.1234 IR Inten -- 0.8461 4.2508 21.3721 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.03 -0.00 0.01 -0.04 -0.01 -0.04 -0.02 0.02 2 8 0.04 0.08 0.02 -0.01 -0.14 -0.01 -0.14 -0.04 -0.05 3 8 -0.04 0.04 0.01 -0.00 -0.02 -0.00 0.09 0.04 0.03 4 8 0.00 0.02 -0.01 0.02 -0.02 -0.02 -0.07 -0.01 -0.00 5 6 -0.05 0.00 -0.07 0.11 0.09 0.18 -0.04 -0.01 0.02 6 1 -0.15 0.01 -0.06 0.43 0.08 0.16 -0.02 -0.01 0.02 7 1 -0.02 -0.03 -0.17 0.03 0.22 0.48 -0.05 -0.02 0.05 8 6 -0.04 -0.02 -0.02 -0.04 0.07 0.07 -0.02 -0.01 0.01 9 1 -0.07 0.00 -0.03 -0.00 0.07 0.10 0.00 -0.03 0.01 10 8 -0.05 -0.08 0.01 -0.01 0.11 0.03 -0.01 0.03 -0.01 11 6 -0.03 -0.05 -0.01 -0.03 0.04 0.08 -0.00 0.02 0.00 12 1 -0.08 -0.10 -0.01 -0.06 0.05 0.11 -0.06 -0.03 0.02 13 7 0.06 -0.04 0.07 0.02 -0.03 0.03 0.07 -0.01 0.06 14 6 0.16 0.02 0.18 0.05 -0.01 0.04 0.07 -0.01 0.05 15 1 0.19 0.02 0.22 0.06 -0.01 0.05 0.09 -0.00 0.07 16 7 0.13 0.03 0.15 0.04 -0.01 0.04 -0.01 -0.04 -0.02 17 6 0.04 -0.02 0.06 0.02 -0.03 0.03 -0.05 -0.07 -0.05 18 6 0.01 -0.03 0.03 0.01 -0.02 0.02 -0.02 -0.04 -0.01 19 8 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 -0.05 -0.02 -0.00 20 7 0.05 -0.00 0.04 0.01 -0.01 -0.01 0.07 -0.01 0.05 21 1 0.06 0.02 0.05 0.00 0.00 -0.03 0.12 0.03 0.10 22 6 0.01 -0.04 -0.04 0.03 -0.02 -0.02 0.04 -0.04 -0.00 23 7 0.12 0.01 -0.02 0.07 0.00 -0.05 0.03 -0.03 -0.03 24 1 0.12 -0.03 -0.06 0.09 -0.02 -0.08 0.04 -0.06 -0.06 25 1 0.17 0.11 0.11 0.08 0.06 -0.02 0.01 -0.04 -0.09 26 7 -0.08 -0.10 -0.13 0.03 -0.04 -0.02 0.01 -0.06 -0.03 27 6 -0.01 -0.06 -0.01 0.01 -0.04 0.02 0.00 -0.05 -0.01 28 6 -0.03 0.01 -0.01 -0.06 0.05 0.05 -0.02 0.04 0.00 29 1 -0.07 0.05 0.01 -0.04 0.03 0.04 -0.09 0.10 0.03 30 6 0.00 0.04 -0.10 -0.07 0.03 0.13 0.03 0.09 -0.08 31 1 0.03 0.16 -0.13 -0.10 -0.06 0.15 0.06 0.20 -0.10 32 1 0.01 -0.03 -0.22 -0.11 0.09 0.20 0.05 0.02 -0.19 33 8 -0.04 -0.05 0.03 -0.01 -0.02 -0.03 -0.01 -0.05 0.01 34 78 -0.01 0.03 -0.03 -0.01 0.02 -0.00 -0.01 0.00 -0.00 35 7 -0.02 0.03 -0.05 -0.00 0.02 -0.07 -0.04 0.06 0.08 36 7 0.02 -0.10 -0.01 0.03 -0.07 -0.03 -0.05 0.12 0.05 37 7 -0.03 0.03 0.09 -0.03 0.00 -0.01 0.13 0.04 -0.08 38 1 -0.02 -0.00 0.16 -0.04 0.01 -0.03 0.19 0.01 -0.12 39 1 -0.03 -0.03 0.10 -0.02 -0.00 0.01 0.13 0.13 -0.08 40 1 -0.04 0.11 0.11 -0.05 -0.02 -0.00 0.14 0.03 -0.09 41 1 0.10 -0.03 0.18 0.07 -0.07 -0.00 -0.09 0.06 -0.09 42 1 -0.05 -0.07 -0.14 -0.03 -0.09 -0.07 0.02 0.09 0.18 43 1 0.04 -0.34 0.00 0.06 -0.13 -0.04 -0.12 0.29 0.06 44 1 -0.01 0.02 -0.02 -0.00 0.02 -0.06 -0.05 0.06 0.09 45 1 -0.01 0.02 -0.05 0.04 0.01 -0.09 -0.08 0.06 0.09 46 1 -0.03 0.02 -0.06 -0.03 0.02 -0.10 0.03 0.09 0.11 47 15 -0.02 -0.01 0.04 -0.01 -0.02 -0.06 0.00 -0.02 0.01 48 8 0.01 0.07 0.03 -0.02 -0.03 -0.06 0.01 -0.02 -0.02 49 8 0.03 -0.05 0.11 -0.02 -0.00 -0.05 0.00 0.01 0.07 50 8 -0.02 -0.00 -0.01 -0.03 -0.01 -0.13 -0.00 -0.01 -0.03 51 6 0.05 -0.07 -0.01 -0.02 -0.02 0.00 -0.02 0.01 0.01 52 1 0.02 -0.06 -0.02 0.03 0.07 0.03 -0.01 0.03 0.02 53 1 0.14 -0.05 0.04 -0.01 -0.05 0.07 -0.05 -0.01 0.02 54 1 0.05 -0.16 -0.07 -0.04 -0.09 0.00 -0.03 0.01 0.02 55 8 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.04 -0.01 0.02 56 6 -0.06 -0.01 0.01 0.00 -0.01 0.01 0.17 0.04 -0.04 57 1 -0.14 -0.08 -0.04 0.05 0.05 0.02 0.33 0.11 0.08 58 1 -0.10 0.05 0.09 0.04 -0.09 -0.02 0.23 0.01 -0.24 59 1 0.00 -0.02 -0.02 -0.08 -0.01 0.02 0.15 0.05 0.02 28 29 30 A A A Frequencies -- 238.3946 241.7210 248.7141 Red. masses -- 4.7917 3.5869 3.1408 Frc consts -- 0.1604 0.1235 0.1145 IR Inten -- 21.1042 23.0478 15.6265 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.03 -0.01 -0.04 2 8 0.02 -0.03 0.02 -0.14 0.01 -0.10 0.07 -0.02 0.00 3 8 -0.02 -0.02 -0.00 0.11 -0.01 0.01 -0.05 -0.03 -0.04 4 8 0.00 -0.00 0.00 -0.05 -0.00 -0.02 0.06 -0.02 0.01 5 6 -0.03 0.01 -0.02 -0.01 -0.02 -0.00 0.02 0.01 0.02 6 1 -0.10 0.02 -0.02 0.01 -0.02 -0.00 0.05 0.01 0.02 7 1 -0.02 -0.01 -0.09 -0.01 -0.04 0.03 0.02 0.05 0.03 8 6 -0.01 0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 9 1 -0.02 -0.00 -0.05 0.01 -0.01 -0.02 -0.01 0.01 0.02 10 8 -0.02 0.00 0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 11 6 -0.02 -0.00 0.02 -0.00 -0.03 0.01 -0.00 0.01 0.02 12 1 -0.05 -0.03 0.03 0.03 0.01 0.00 -0.01 0.01 0.02 13 7 0.03 -0.02 0.05 -0.05 -0.02 -0.04 0.01 0.00 0.02 14 6 -0.05 -0.06 -0.05 -0.02 -0.00 -0.00 0.02 0.00 0.01 15 1 -0.03 -0.05 -0.03 -0.04 -0.01 -0.02 0.03 0.01 0.02 16 7 -0.12 -0.09 -0.11 0.05 0.04 0.06 0.00 -0.00 -0.01 17 6 -0.11 -0.09 -0.08 0.07 0.05 0.07 -0.01 -0.01 -0.01 18 6 -0.05 -0.04 0.00 0.03 0.02 0.02 -0.00 -0.01 -0.00 19 8 -0.04 0.01 0.08 0.03 -0.00 -0.02 -0.01 0.00 0.01 20 7 0.02 -0.00 0.02 -0.04 -0.01 -0.03 0.01 -0.00 0.00 21 1 0.08 0.05 0.08 -0.10 -0.04 -0.09 0.02 0.00 0.01 22 6 0.05 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 23 7 0.00 -0.01 -0.07 0.01 0.01 0.02 -0.00 -0.01 -0.01 24 1 0.07 -0.05 -0.09 -0.01 0.03 0.03 0.01 -0.01 -0.01 25 1 -0.09 -0.05 -0.29 0.06 0.05 0.14 -0.02 -0.02 -0.04 26 7 0.09 -0.01 0.07 -0.02 0.01 -0.01 0.02 -0.00 0.01 27 6 0.01 -0.05 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 28 6 0.02 0.07 -0.01 0.02 -0.03 -0.00 -0.01 0.00 0.01 29 1 0.01 0.08 -0.00 0.10 -0.08 -0.01 -0.00 -0.00 0.02 30 6 0.00 0.06 -0.04 -0.04 -0.08 0.07 -0.01 0.00 0.03 31 1 0.03 0.11 -0.05 -0.06 -0.19 0.10 -0.01 -0.01 0.03 32 1 -0.03 0.04 -0.11 -0.06 -0.01 0.17 -0.01 0.01 0.04 33 8 0.01 0.08 0.01 0.01 0.08 -0.01 -0.01 0.01 -0.00 34 78 0.01 0.04 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 35 7 0.03 -0.06 0.00 0.01 -0.09 0.09 -0.02 -0.07 0.29 36 7 0.05 -0.06 -0.02 0.01 -0.05 0.02 -0.02 0.03 0.07 37 7 -0.05 -0.01 -0.08 0.01 0.02 0.08 0.09 0.05 0.01 38 1 -0.10 0.05 -0.16 0.04 -0.01 0.11 0.12 -0.01 0.18 39 1 -0.04 0.01 -0.07 0.03 -0.02 0.10 -0.00 0.05 -0.09 40 1 -0.07 -0.12 -0.09 -0.02 0.09 0.10 0.23 0.17 -0.04 41 1 0.11 -0.13 -0.11 0.04 0.06 0.25 0.01 0.10 0.24 42 1 -0.00 -0.15 0.05 -0.03 0.04 -0.15 0.01 0.10 0.01 43 1 0.05 0.02 -0.02 0.02 -0.31 0.03 -0.10 -0.13 0.11 44 1 0.10 -0.06 -0.06 0.06 -0.09 0.00 0.04 -0.06 0.21 45 1 -0.03 -0.03 0.04 -0.11 -0.02 0.16 -0.23 -0.02 0.39 46 1 0.02 -0.15 0.04 0.05 -0.18 0.16 0.09 -0.13 0.41 47 15 -0.02 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.02 48 8 -0.03 0.15 0.13 -0.02 0.07 0.06 -0.01 -0.00 -0.03 49 8 0.05 -0.13 -0.08 0.01 -0.05 -0.10 -0.01 0.01 -0.01 50 8 -0.06 -0.01 0.01 -0.02 0.01 0.04 -0.01 0.01 -0.02 51 6 0.12 -0.17 -0.05 0.06 -0.06 -0.02 0.00 -0.00 -0.00 52 1 0.04 -0.19 -0.08 0.02 -0.10 -0.05 0.01 0.01 0.00 53 1 0.33 -0.11 0.04 0.16 -0.03 -0.01 0.01 -0.00 0.01 54 1 0.13 -0.37 -0.17 0.07 -0.14 -0.07 -0.00 -0.02 0.00 55 8 -0.00 -0.00 -0.00 -0.02 -0.02 0.03 0.03 -0.02 -0.06 56 6 -0.02 -0.00 0.00 0.17 0.03 -0.02 -0.12 -0.02 -0.01 57 1 -0.04 -0.02 -0.01 0.32 0.10 0.09 -0.23 -0.04 -0.10 58 1 -0.03 0.01 0.02 0.22 -0.00 -0.20 -0.16 0.01 0.12 59 1 -0.00 -0.00 -0.00 0.15 0.04 0.05 -0.11 -0.02 -0.02 31 32 33 A A A Frequencies -- 257.5763 279.3454 291.8770 Red. masses -- 3.5373 4.7819 1.3677 Frc consts -- 0.1383 0.2199 0.0687 IR Inten -- 28.1117 24.8161 75.4914 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.00 2 8 0.06 -0.03 0.11 0.01 -0.06 0.01 -0.01 0.01 -0.02 3 8 -0.06 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 4 8 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.01 -0.00 0.00 5 6 -0.02 -0.02 0.01 -0.06 0.04 0.00 0.02 -0.00 -0.00 6 1 -0.06 -0.04 0.02 -0.10 0.06 -0.00 0.02 -0.01 0.00 7 1 -0.01 -0.05 -0.02 -0.05 0.06 -0.04 0.01 -0.00 0.01 8 6 0.02 0.00 -0.00 -0.08 0.03 0.02 0.02 0.01 -0.01 9 1 0.04 -0.02 -0.00 -0.11 0.02 -0.02 0.04 -0.00 -0.00 10 8 0.03 0.03 -0.02 -0.08 -0.04 0.02 0.03 0.04 -0.03 11 6 0.00 -0.01 -0.00 -0.08 -0.00 -0.03 0.01 0.01 -0.02 12 1 0.02 0.02 0.01 -0.09 -0.03 -0.05 0.01 0.01 -0.01 13 7 -0.02 -0.02 -0.04 -0.06 -0.02 -0.04 -0.01 0.00 -0.01 14 6 0.00 -0.01 0.01 -0.06 -0.03 -0.07 -0.01 -0.00 -0.01 15 1 -0.02 -0.02 -0.00 -0.09 -0.03 -0.10 -0.01 -0.00 -0.01 16 7 0.05 0.03 0.06 0.00 -0.01 -0.01 0.01 0.00 0.00 17 6 0.08 0.05 0.06 0.05 0.01 0.05 0.02 0.01 0.03 18 6 0.04 0.01 0.00 0.03 -0.00 0.02 -0.00 -0.00 0.02 19 8 0.02 -0.03 -0.06 0.02 -0.02 -0.01 -0.05 0.01 0.00 20 7 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.01 21 1 -0.06 -0.05 -0.08 -0.12 -0.08 -0.14 -0.11 -0.06 -0.10 22 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 23 7 0.01 -0.02 0.01 0.03 -0.00 -0.06 -0.01 -0.02 -0.04 24 1 -0.05 0.00 0.02 -0.05 0.00 -0.07 -0.15 0.01 -0.04 25 1 0.09 0.02 0.22 0.24 0.16 0.44 0.24 0.13 0.55 26 7 -0.02 -0.01 -0.03 0.00 -0.02 -0.01 -0.01 -0.00 0.00 27 6 0.02 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 28 6 0.01 -0.01 -0.00 -0.03 0.10 0.02 0.01 0.00 -0.01 29 1 0.06 -0.03 -0.01 -0.06 0.15 0.07 0.00 0.00 -0.02 30 6 -0.02 -0.04 0.05 -0.07 0.09 -0.08 0.01 0.01 -0.01 31 1 -0.04 -0.12 0.06 -0.07 0.18 -0.11 0.01 0.01 -0.02 32 1 -0.04 0.01 0.12 -0.11 0.06 -0.18 0.01 0.00 -0.02 33 8 0.01 0.05 -0.01 0.04 0.02 -0.01 0.00 -0.00 0.00 34 78 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 35 7 -0.04 0.07 -0.09 0.01 -0.04 0.00 -0.02 0.03 0.04 36 7 -0.04 0.07 -0.00 -0.01 0.01 -0.01 0.02 -0.06 0.05 37 7 0.21 0.07 -0.13 0.03 0.01 -0.02 -0.04 -0.01 0.02 38 1 0.29 -0.03 0.02 0.04 -0.01 0.03 -0.05 0.01 -0.03 39 1 0.10 0.16 -0.26 -0.00 0.01 -0.05 -0.01 -0.02 0.06 40 1 0.40 0.17 -0.21 0.08 0.04 -0.04 -0.10 -0.04 0.05 41 1 -0.09 0.00 -0.16 -0.02 0.05 0.07 0.10 -0.25 -0.31 42 1 0.01 0.03 0.10 -0.02 0.05 -0.08 0.05 -0.24 0.37 43 1 -0.05 0.25 -0.01 0.02 -0.09 -0.01 -0.10 0.35 0.07 44 1 -0.08 0.07 -0.08 0.05 -0.04 -0.05 -0.03 0.04 0.03 45 1 0.02 0.09 -0.11 -0.02 -0.00 0.03 -0.05 0.05 0.06 46 1 -0.04 0.11 -0.10 0.01 -0.09 0.03 0.01 0.04 0.07 47 15 -0.01 0.00 -0.01 0.10 -0.03 0.03 -0.00 -0.00 -0.00 48 8 -0.01 0.08 0.04 -0.01 -0.12 0.30 0.00 0.01 -0.01 49 8 0.02 -0.06 -0.07 0.08 -0.03 -0.06 -0.00 0.00 0.01 50 8 -0.04 -0.02 0.03 0.10 0.01 -0.10 -0.01 -0.01 0.01 51 6 0.04 -0.10 -0.02 -0.03 0.13 0.02 0.00 -0.02 -0.00 52 1 0.00 -0.13 -0.04 0.01 0.23 0.05 -0.00 -0.02 -0.00 53 1 0.15 -0.06 0.00 -0.18 0.05 0.03 0.01 -0.01 -0.00 54 1 0.05 -0.18 -0.08 -0.03 0.23 0.07 0.00 -0.02 -0.01 55 8 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 56 6 -0.05 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 57 1 -0.08 -0.04 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 58 1 -0.06 0.01 0.04 -0.02 0.00 0.02 -0.00 0.00 0.00 59 1 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 -0.00 0.00 0.01 34 35 36 A A A Frequencies -- 296.5109 306.0456 307.8710 Red. masses -- 1.3251 5.9966 2.8714 Frc consts -- 0.0686 0.3309 0.1604 IR Inten -- 81.0270 12.7526 6.5990 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.01 2 8 -0.00 0.00 0.00 -0.03 -0.00 -0.03 -0.02 0.01 -0.05 3 8 -0.00 0.00 0.00 -0.00 0.09 0.03 -0.01 0.02 0.00 4 8 0.00 0.00 0.00 0.03 -0.01 0.02 0.05 -0.01 0.04 5 6 0.00 -0.00 0.00 -0.04 0.03 0.01 0.01 0.01 0.02 6 1 0.00 -0.01 0.00 -0.08 0.05 0.01 0.00 -0.01 0.02 7 1 0.00 -0.01 0.00 -0.03 0.07 -0.04 0.01 0.04 -0.00 8 6 0.01 -0.00 -0.00 -0.12 -0.03 0.06 -0.00 0.01 -0.01 9 1 0.01 -0.00 -0.01 -0.25 0.02 -0.02 -0.00 0.00 -0.02 10 8 0.00 -0.00 0.01 -0.16 -0.25 0.25 -0.00 0.02 -0.02 11 6 0.01 0.01 0.02 -0.05 0.01 0.13 -0.02 0.00 -0.01 12 1 0.01 0.01 0.02 0.04 0.04 0.06 -0.02 -0.00 -0.01 13 7 0.01 0.01 0.02 0.02 0.08 0.04 -0.02 -0.01 -0.02 14 6 -0.00 -0.00 -0.00 0.06 0.08 -0.01 -0.02 -0.01 -0.02 15 1 0.00 0.00 0.00 0.09 0.12 -0.00 -0.02 -0.02 -0.02 16 7 -0.03 -0.02 -0.03 0.01 0.02 -0.08 0.01 -0.00 0.01 17 6 -0.03 -0.02 -0.03 -0.01 0.02 -0.12 0.02 0.01 0.03 18 6 -0.00 -0.00 0.00 0.07 0.00 -0.10 0.00 0.01 0.01 19 8 0.01 0.01 0.03 0.16 -0.05 -0.13 -0.01 0.01 0.01 20 7 -0.00 -0.00 0.01 0.08 0.02 -0.03 -0.02 -0.00 -0.01 21 1 -0.10 -0.06 -0.09 0.09 -0.01 -0.01 0.01 0.02 0.02 22 6 0.00 0.00 0.01 0.03 0.04 -0.03 -0.01 -0.00 -0.00 23 7 -0.01 -0.03 -0.06 -0.00 0.01 -0.05 0.00 0.01 0.04 24 1 -0.17 0.01 -0.06 -0.07 0.04 -0.04 0.07 0.00 0.04 25 1 0.28 0.14 0.64 0.11 0.06 0.22 -0.13 -0.06 -0.26 26 7 0.02 0.00 0.02 0.02 0.07 -0.04 -0.02 -0.01 -0.00 27 6 -0.01 -0.01 -0.00 -0.01 0.06 -0.04 0.00 -0.01 0.01 28 6 0.01 0.00 -0.00 -0.02 -0.00 0.06 0.00 0.03 -0.01 29 1 0.00 0.00 -0.01 0.02 0.01 0.09 0.01 0.03 -0.01 30 6 0.03 0.01 -0.00 -0.01 0.00 0.10 -0.03 0.01 -0.00 31 1 0.04 0.03 0.00 0.01 -0.03 0.12 -0.04 -0.00 -0.00 32 1 0.03 -0.00 -0.02 -0.01 0.02 0.13 -0.06 0.03 0.00 33 8 0.01 -0.01 0.00 0.01 0.02 -0.01 0.02 0.02 -0.01 34 78 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.00 35 7 -0.00 0.02 -0.01 -0.03 0.04 0.01 -0.12 0.23 0.06 36 7 -0.01 0.05 -0.04 0.01 -0.01 0.05 -0.03 0.07 -0.00 37 7 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.06 -0.04 0.04 38 1 0.00 0.00 -0.03 -0.01 0.02 -0.13 -0.07 0.04 -0.24 39 1 0.01 0.01 -0.00 0.05 0.03 0.09 0.09 0.01 0.20 40 1 -0.00 -0.03 -0.01 -0.14 -0.09 0.06 -0.31 -0.19 0.14 41 1 -0.09 0.23 0.29 0.02 -0.15 -0.24 -0.13 0.18 0.17 42 1 -0.04 0.22 -0.33 0.08 -0.12 0.30 0.01 0.20 -0.14 43 1 0.09 -0.31 -0.06 -0.09 0.33 0.06 -0.02 -0.09 -0.00 44 1 -0.02 0.02 0.01 -0.05 0.04 0.04 -0.21 0.25 0.10 45 1 0.03 0.00 -0.03 0.00 0.02 -0.01 -0.06 0.24 0.04 46 1 -0.01 0.04 -0.03 -0.02 0.08 -0.01 -0.05 0.37 0.06 47 15 -0.01 0.00 -0.00 -0.01 0.00 -0.03 0.03 -0.01 -0.01 48 8 0.00 0.02 -0.04 -0.01 0.02 -0.03 0.01 0.02 0.08 49 8 -0.01 0.01 0.01 -0.01 0.00 -0.05 0.03 -0.02 -0.02 50 8 -0.02 -0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.04 -0.01 51 6 0.00 -0.02 -0.00 0.00 -0.05 -0.01 -0.00 -0.07 -0.01 52 1 -0.01 -0.04 -0.01 -0.01 -0.06 -0.01 -0.02 -0.07 -0.02 53 1 0.02 -0.01 -0.00 0.04 -0.03 -0.00 0.03 -0.06 0.00 54 1 0.00 -0.04 -0.01 -0.00 -0.08 -0.02 -0.00 -0.11 -0.03 55 8 -0.00 -0.00 -0.00 0.01 -0.05 -0.04 0.02 -0.06 -0.04 56 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.01 57 1 -0.00 -0.00 -0.00 -0.04 0.01 -0.05 -0.07 0.02 -0.06 58 1 -0.00 0.00 -0.00 -0.03 0.04 -0.00 -0.04 0.03 0.02 59 1 0.00 -0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 331.9992 336.6103 342.3472 Red. masses -- 5.1993 1.6407 4.6269 Frc consts -- 0.3376 0.1095 0.3195 IR Inten -- 2.5568 4.3929 1.4697 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 2 8 0.11 -0.03 0.06 -0.02 0.02 -0.03 0.04 0.02 0.03 3 8 0.09 -0.15 -0.07 -0.05 -0.03 -0.00 0.02 -0.07 -0.03 4 8 -0.17 -0.00 -0.11 0.03 0.01 -0.02 -0.06 0.00 -0.05 5 6 -0.01 -0.01 0.03 0.04 0.03 0.00 0.01 0.00 0.01 6 1 0.23 -0.04 0.02 0.15 -0.01 0.00 0.16 -0.04 0.01 7 1 -0.07 0.04 0.27 0.01 0.11 0.10 -0.03 0.06 0.16 8 6 -0.06 -0.02 -0.05 -0.03 0.01 -0.05 -0.06 -0.01 -0.06 9 1 -0.08 -0.03 -0.08 -0.06 0.03 -0.06 -0.05 0.00 -0.03 10 8 -0.08 0.00 0.01 -0.05 0.00 -0.01 -0.05 -0.00 -0.09 11 6 -0.01 0.04 0.04 -0.02 0.01 0.01 -0.05 -0.04 -0.04 12 1 -0.01 0.07 0.08 -0.02 0.03 0.03 -0.07 -0.03 -0.01 13 7 -0.00 0.03 0.03 -0.00 0.01 0.00 0.03 -0.03 -0.01 14 6 -0.04 0.00 -0.04 0.00 0.01 -0.00 0.16 0.04 0.12 15 1 -0.09 -0.01 -0.09 0.00 0.01 -0.01 0.22 0.06 0.19 16 7 -0.02 -0.01 -0.03 0.00 0.00 -0.01 0.08 0.03 0.05 17 6 0.03 0.01 0.04 -0.00 -0.01 -0.01 -0.08 -0.04 -0.14 18 6 0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.02 0.02 -0.07 19 8 0.05 -0.06 -0.03 0.01 -0.01 -0.00 -0.04 0.09 0.03 20 7 -0.01 -0.01 0.02 0.00 0.00 0.00 0.07 0.03 -0.05 21 1 -0.01 -0.01 0.02 0.01 0.00 0.01 0.09 0.03 -0.03 22 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 0.05 0.02 23 7 0.07 0.05 -0.04 0.01 0.01 -0.01 -0.13 -0.10 0.07 24 1 0.18 -0.01 -0.08 0.02 -0.00 -0.02 -0.38 0.02 0.14 25 1 0.05 0.17 -0.08 0.00 0.02 -0.02 -0.06 -0.34 0.22 26 7 -0.07 -0.04 -0.05 0.00 0.00 0.00 0.15 0.10 0.06 27 6 0.00 0.01 0.03 -0.00 0.00 0.00 -0.02 -0.01 -0.08 28 6 0.01 -0.03 -0.04 -0.01 -0.01 -0.03 -0.05 -0.05 -0.02 29 1 -0.03 -0.01 -0.04 -0.02 -0.02 -0.05 0.02 -0.09 -0.03 30 6 0.07 0.02 -0.02 0.01 -0.00 -0.00 -0.10 -0.09 0.03 31 1 0.14 0.08 -0.01 0.02 -0.01 0.01 -0.16 -0.20 0.04 32 1 0.09 -0.03 -0.09 0.00 0.00 -0.01 -0.09 -0.02 0.15 33 8 0.03 -0.11 -0.02 0.01 -0.07 -0.01 -0.05 -0.00 -0.02 34 78 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 35 7 -0.02 0.04 0.05 -0.03 0.05 -0.00 -0.02 0.04 0.01 36 7 0.00 0.02 0.01 0.01 0.01 0.00 -0.00 -0.02 -0.00 37 7 -0.00 -0.00 0.04 -0.06 -0.03 -0.04 0.01 0.01 0.02 38 1 0.03 0.05 -0.28 -0.17 -0.08 0.51 0.05 0.02 -0.14 39 1 0.16 0.06 0.21 -0.34 -0.19 -0.32 0.11 0.05 0.11 40 1 -0.28 -0.16 0.14 0.40 0.21 -0.22 -0.14 -0.06 0.08 41 1 -0.02 0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 42 1 0.03 0.04 0.02 0.01 0.01 0.00 -0.02 -0.03 0.00 43 1 -0.01 0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.00 44 1 -0.03 0.05 0.02 -0.03 0.06 -0.11 -0.03 0.04 0.02 45 1 -0.05 0.07 0.08 -0.07 0.19 0.07 -0.01 0.03 0.00 46 1 0.03 0.05 0.09 0.01 -0.04 0.07 -0.00 0.07 0.01 47 15 0.00 0.01 -0.00 0.01 0.00 0.01 0.02 -0.00 0.00 48 8 0.02 0.09 0.01 0.01 0.04 0.03 -0.01 0.00 0.11 49 8 -0.04 0.04 -0.06 -0.01 0.02 -0.02 0.03 -0.03 -0.02 50 8 0.02 -0.03 0.15 0.02 -0.01 0.07 0.04 -0.00 0.03 51 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 52 1 -0.06 -0.09 -0.04 -0.03 -0.03 -0.02 -0.01 0.03 -0.00 53 1 0.01 0.02 -0.05 -0.01 0.01 -0.02 -0.03 0.02 -0.01 54 1 0.04 0.05 -0.02 0.02 0.04 -0.01 0.02 0.08 0.01 55 8 -0.03 0.25 0.06 0.01 -0.04 0.03 -0.02 0.08 0.03 56 6 -0.03 -0.00 -0.01 0.04 -0.01 0.04 0.00 -0.01 0.00 57 1 0.02 -0.07 0.08 0.06 0.01 0.05 0.03 -0.03 0.05 58 1 0.01 -0.13 0.03 0.05 0.00 -0.00 0.02 -0.05 -0.00 59 1 -0.12 -0.03 -0.20 0.05 -0.00 0.06 -0.02 -0.01 -0.06 40 41 42 A A A Frequencies -- 343.5772 363.0701 372.0618 Red. masses -- 4.7119 4.4583 4.3111 Frc consts -- 0.3277 0.3463 0.3516 IR Inten -- 6.4218 10.0943 5.3498 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.02 -0.00 -0.03 -0.01 0.02 0.03 0.01 -0.02 2 8 -0.06 -0.02 -0.02 -0.01 0.05 0.02 0.01 -0.05 -0.02 3 8 -0.01 0.15 0.06 -0.08 -0.09 -0.03 0.12 0.13 0.04 4 8 0.11 -0.02 0.13 0.06 0.02 -0.03 -0.07 -0.04 0.05 5 6 0.04 -0.01 0.08 0.09 0.03 -0.04 -0.07 -0.08 0.05 6 1 0.20 -0.15 0.11 0.22 -0.06 -0.03 -0.19 -0.02 0.04 7 1 0.00 0.16 0.21 0.06 0.12 0.08 -0.05 -0.18 -0.05 8 6 -0.07 -0.03 -0.06 0.01 0.04 -0.12 0.03 -0.07 0.10 9 1 -0.04 -0.04 -0.05 -0.02 0.05 -0.15 0.13 -0.09 0.20 10 8 -0.07 0.07 -0.09 -0.02 0.03 -0.08 0.09 0.04 -0.05 11 6 -0.02 0.03 -0.01 -0.02 -0.01 -0.02 0.03 -0.02 -0.07 12 1 -0.04 0.07 0.05 -0.03 0.01 0.00 0.03 -0.04 -0.09 13 7 -0.00 0.01 -0.00 -0.02 0.02 0.01 -0.01 0.00 -0.02 14 6 0.01 0.01 0.00 0.01 0.04 0.07 0.04 0.04 0.08 15 1 0.00 0.01 0.00 0.05 0.05 0.11 0.06 0.03 0.13 16 7 0.01 0.00 -0.00 -0.04 0.02 0.03 0.00 0.03 0.05 17 6 -0.00 -0.01 0.00 -0.08 0.01 -0.05 -0.09 -0.01 -0.06 18 6 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.04 -0.02 -0.01 19 8 -0.01 -0.01 0.01 0.15 -0.14 -0.07 0.08 -0.09 -0.03 20 7 -0.00 -0.01 0.01 -0.07 0.00 0.09 -0.05 0.00 0.08 21 1 -0.00 -0.00 0.01 -0.08 -0.01 0.08 -0.07 -0.01 0.06 22 6 0.00 -0.01 0.01 -0.03 0.02 0.08 -0.01 0.01 0.08 23 7 0.02 0.00 -0.02 0.05 0.11 -0.15 0.02 0.07 -0.11 24 1 0.05 -0.01 -0.03 0.22 -0.03 -0.27 0.12 -0.04 -0.21 25 1 0.01 0.03 -0.04 0.06 0.35 -0.12 0.03 0.23 -0.08 26 7 0.00 -0.01 0.01 0.00 0.01 0.12 0.03 0.01 0.12 27 6 -0.00 -0.01 0.01 -0.05 0.01 -0.00 -0.05 -0.00 -0.03 28 6 -0.03 -0.07 -0.04 0.03 0.00 -0.08 -0.06 -0.06 0.07 29 1 -0.06 -0.05 -0.05 0.09 -0.07 -0.13 -0.06 -0.02 0.12 30 6 0.03 -0.02 -0.02 -0.04 -0.05 0.01 -0.03 -0.04 -0.01 31 1 0.06 0.00 -0.02 -0.04 -0.18 0.04 -0.09 0.00 -0.06 32 1 0.07 -0.05 -0.04 -0.08 0.02 0.10 0.06 -0.07 0.00 33 8 0.01 -0.17 -0.04 -0.02 0.08 -0.01 -0.05 -0.01 0.01 34 78 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 35 7 0.05 -0.10 -0.03 0.02 -0.01 0.02 -0.04 0.05 -0.02 36 7 -0.01 -0.01 -0.01 0.01 0.03 0.02 0.00 0.01 0.01 37 7 0.07 0.03 0.01 0.04 0.04 0.01 -0.07 -0.03 0.01 38 1 0.17 0.05 -0.36 0.09 0.05 -0.22 -0.14 -0.05 0.30 39 1 0.25 0.17 0.20 0.15 0.11 0.12 -0.19 -0.15 -0.10 40 1 -0.23 -0.13 0.13 -0.16 -0.06 0.09 0.14 0.11 -0.07 41 1 0.01 -0.02 -0.00 -0.00 0.02 -0.02 -0.02 0.00 -0.01 42 1 -0.03 -0.02 -0.01 0.05 0.04 0.05 0.03 0.02 0.03 43 1 -0.00 -0.03 -0.01 -0.01 0.08 0.02 -0.01 0.04 0.01 44 1 0.08 -0.11 0.00 0.00 -0.02 0.16 -0.03 0.05 -0.19 45 1 0.07 -0.18 -0.07 0.09 -0.16 -0.07 -0.11 0.25 0.09 46 1 -0.01 -0.10 -0.09 -0.01 0.13 -0.06 0.01 -0.11 0.09 47 15 0.01 0.01 0.00 -0.00 -0.01 0.02 0.01 0.00 -0.02 48 8 0.02 0.10 0.05 -0.02 -0.04 0.04 -0.00 0.00 0.01 49 8 -0.04 0.04 -0.11 0.04 -0.03 0.11 0.01 -0.02 -0.10 50 8 0.08 -0.01 0.18 -0.00 0.01 -0.04 0.02 0.00 -0.01 51 6 0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 52 1 -0.07 -0.04 -0.03 0.02 0.03 0.01 0.01 0.02 0.00 53 1 -0.03 0.07 -0.07 -0.00 -0.00 0.01 -0.01 0.01 -0.00 54 1 0.07 0.18 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.00 55 8 0.02 -0.13 -0.09 -0.02 -0.07 0.04 0.02 0.09 -0.06 56 6 -0.05 0.01 -0.04 0.04 -0.01 0.04 -0.07 0.02 -0.06 57 1 -0.11 0.04 -0.13 0.07 0.00 0.05 -0.11 -0.01 -0.09 58 1 -0.08 0.07 -0.01 0.04 0.01 -0.02 -0.07 -0.02 0.03 59 1 -0.01 0.02 0.06 0.07 -0.01 0.08 -0.11 0.01 -0.12 43 44 45 A A A Frequencies -- 390.7973 397.0229 403.2731 Red. masses -- 3.5094 1.5563 3.7850 Frc consts -- 0.3158 0.1445 0.3627 IR Inten -- 10.6644 12.2143 13.2628 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 8 -0.00 -0.05 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 3 8 0.12 0.09 0.04 0.02 -0.01 0.00 0.02 -0.02 -0.00 4 8 -0.06 -0.02 0.09 0.01 0.01 0.02 0.01 -0.00 -0.00 5 6 -0.03 -0.07 0.08 0.01 -0.00 0.00 0.02 -0.02 -0.01 6 1 0.18 -0.24 0.10 0.05 -0.04 0.01 0.07 -0.05 -0.00 7 1 -0.07 0.04 0.25 0.00 0.03 0.04 0.01 0.01 0.03 8 6 -0.05 -0.04 -0.14 -0.00 0.01 -0.04 -0.01 -0.02 -0.03 9 1 -0.06 -0.12 -0.25 -0.01 -0.00 -0.05 -0.06 -0.02 -0.08 10 8 -0.09 0.03 -0.05 -0.01 0.02 -0.02 -0.04 -0.06 0.05 11 6 -0.02 0.02 0.04 -0.00 -0.02 0.03 0.01 0.09 -0.02 12 1 -0.02 0.07 0.11 -0.04 -0.02 0.06 0.12 0.15 -0.07 13 7 0.01 0.01 0.02 0.05 -0.02 0.05 -0.10 0.10 -0.11 14 6 -0.01 -0.00 -0.02 -0.02 -0.04 0.02 0.06 0.13 -0.10 15 1 -0.02 -0.00 -0.04 -0.03 -0.06 0.03 0.07 0.19 -0.14 16 7 -0.01 -0.01 -0.02 -0.06 -0.02 0.00 0.18 0.05 -0.05 17 6 0.02 -0.00 0.01 0.00 0.02 0.01 0.03 -0.07 -0.01 18 6 0.01 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.07 0.03 19 8 -0.01 0.01 0.00 0.04 -0.01 -0.03 -0.14 0.04 0.09 20 7 0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.00 21 1 0.03 0.01 -0.01 0.02 0.03 0.01 -0.04 -0.10 -0.03 22 6 0.00 -0.00 -0.02 -0.01 0.01 -0.03 0.00 -0.03 0.05 23 7 -0.00 -0.01 0.02 -0.01 -0.01 0.03 0.05 0.02 -0.07 24 1 -0.01 0.02 0.05 -0.04 0.04 0.08 0.15 -0.10 -0.18 25 1 0.00 -0.03 0.03 0.01 -0.03 0.08 -0.01 0.11 -0.20 26 7 -0.01 -0.00 -0.03 -0.02 0.00 -0.04 0.02 -0.03 0.08 27 6 0.01 0.01 0.01 0.03 0.01 0.01 -0.05 -0.03 -0.01 28 6 0.09 0.00 -0.10 0.01 -0.00 -0.03 0.04 -0.01 -0.02 29 1 0.16 -0.05 -0.11 0.01 -0.02 -0.06 0.04 -0.02 -0.04 30 6 0.04 -0.05 0.02 0.00 -0.01 0.01 0.05 -0.01 0.02 31 1 0.11 -0.15 0.08 0.02 -0.04 0.02 0.05 -0.05 0.04 32 1 -0.01 0.00 0.07 -0.02 -0.00 0.02 0.08 0.02 0.08 33 8 0.04 0.12 -0.04 -0.02 0.01 0.01 0.01 0.03 0.01 34 78 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 35 7 0.01 -0.01 0.02 -0.01 0.01 -0.05 -0.05 0.00 -0.04 36 7 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.05 -0.02 -0.02 37 7 -0.05 -0.02 -0.00 0.00 -0.00 0.00 0.06 -0.04 -0.01 38 1 -0.10 -0.05 0.27 -0.00 0.03 -0.11 0.10 -0.05 -0.12 39 1 -0.17 -0.11 -0.13 0.06 0.00 0.06 0.09 0.02 0.03 40 1 0.18 0.11 -0.09 -0.10 -0.06 0.04 -0.00 -0.10 0.01 41 1 0.02 -0.01 0.00 -0.03 0.01 -0.02 -0.03 -0.02 0.01 42 1 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.09 -0.04 -0.05 43 1 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.02 -0.07 -0.02 44 1 -0.02 -0.02 0.24 0.05 0.02 -0.47 -0.02 0.01 -0.35 45 1 0.14 -0.25 -0.13 -0.27 0.50 0.25 -0.21 0.36 0.17 46 1 -0.05 0.19 -0.14 0.10 -0.41 0.26 0.04 -0.29 0.17 47 15 -0.01 0.01 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 48 8 -0.02 -0.05 0.02 -0.02 -0.03 -0.01 -0.01 -0.03 -0.03 49 8 0.04 -0.01 0.16 0.02 -0.05 0.04 0.02 -0.04 0.05 50 8 -0.04 0.00 -0.02 0.01 0.03 -0.01 -0.01 0.03 -0.01 51 6 -0.01 -0.03 -0.00 0.01 0.03 0.00 0.01 0.02 0.00 52 1 0.01 -0.03 0.00 0.02 0.04 0.01 0.02 0.02 0.01 53 1 0.03 -0.02 0.01 0.00 0.03 0.00 0.02 0.02 0.01 54 1 -0.02 -0.07 -0.00 0.01 0.03 0.01 -0.00 -0.00 0.00 55 8 0.02 0.05 -0.06 0.00 -0.02 -0.03 -0.01 -0.00 -0.01 56 6 -0.06 0.01 -0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.02 57 1 -0.10 0.00 -0.10 -0.04 0.01 -0.04 -0.01 0.00 -0.02 58 1 -0.07 -0.01 0.02 -0.03 0.01 -0.00 -0.01 0.01 -0.01 59 1 -0.09 0.01 -0.09 -0.02 0.00 -0.01 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 414.2179 453.5208 455.2184 Red. masses -- 6.0092 4.7994 5.3514 Frc consts -- 0.6075 0.5816 0.6534 IR Inten -- 18.8083 23.1645 19.8925 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.01 0.04 -0.00 -0.04 -0.05 0.01 0.06 2 8 -0.02 -0.08 0.03 0.02 0.04 -0.08 -0.02 -0.02 0.10 3 8 0.10 -0.06 -0.02 -0.16 0.10 0.01 0.19 -0.09 0.00 4 8 -0.04 0.05 0.06 -0.01 -0.07 -0.02 0.04 0.07 0.00 5 6 -0.05 0.05 0.01 -0.03 -0.06 0.04 0.06 0.06 -0.06 6 1 -0.17 0.05 0.02 0.06 -0.05 0.03 -0.02 0.06 -0.05 7 1 -0.02 -0.03 -0.09 -0.04 -0.00 0.10 0.07 0.02 -0.11 8 6 0.04 0.11 -0.04 -0.06 -0.09 0.04 0.04 0.06 -0.02 9 1 -0.01 0.04 -0.18 -0.00 -0.10 0.08 -0.00 0.12 0.01 10 8 0.02 -0.04 0.04 -0.04 0.04 -0.05 0.03 -0.05 0.00 11 6 -0.03 -0.06 -0.01 -0.01 0.02 -0.01 0.02 0.00 -0.05 12 1 -0.02 -0.08 -0.05 -0.01 0.05 0.03 0.01 -0.04 -0.10 13 7 -0.11 -0.10 -0.12 -0.00 0.01 -0.00 0.06 0.06 0.05 14 6 -0.02 -0.05 0.04 0.01 0.01 -0.01 0.04 0.05 -0.03 15 1 0.02 -0.05 0.09 0.00 0.00 -0.01 0.05 0.07 -0.04 16 7 0.03 0.03 0.11 0.01 0.00 -0.01 0.00 -0.01 -0.07 17 6 -0.04 0.01 -0.02 0.00 -0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 8 0.04 -0.02 -0.03 -0.02 0.01 0.01 -0.04 0.03 0.03 20 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 21 1 -0.03 0.02 -0.03 0.01 -0.00 0.00 0.01 -0.02 0.03 22 6 0.05 0.03 0.04 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 23 7 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 24 1 -0.12 -0.03 -0.07 0.02 0.01 0.02 0.13 0.05 0.08 25 1 -0.07 -0.10 -0.09 0.00 -0.00 -0.01 0.02 0.10 0.03 26 7 0.08 0.04 0.07 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 27 6 -0.07 -0.04 -0.09 0.00 -0.00 0.00 0.04 0.02 0.05 28 6 0.11 0.18 -0.06 -0.02 -0.05 0.04 -0.04 -0.01 -0.00 29 1 0.03 0.18 -0.12 0.04 -0.01 0.14 -0.03 -0.05 -0.06 30 6 -0.07 0.09 -0.00 0.02 -0.04 -0.02 -0.06 -0.01 0.02 31 1 -0.10 -0.04 0.03 0.05 0.05 -0.03 -0.15 -0.13 0.03 32 1 -0.32 0.22 -0.00 0.10 -0.10 -0.05 -0.05 0.06 0.17 33 8 0.17 -0.09 -0.02 0.01 0.10 -0.04 -0.07 -0.02 0.02 34 78 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 35 7 0.06 -0.03 -0.02 0.06 -0.00 -0.03 0.00 0.04 0.02 36 7 0.03 0.00 0.00 0.28 0.10 0.02 0.33 0.12 0.03 37 7 -0.01 0.00 0.01 0.04 -0.02 0.00 -0.01 -0.07 0.01 38 1 0.01 -0.01 0.02 0.13 -0.06 -0.14 0.04 -0.13 0.10 39 1 0.02 -0.02 0.04 0.09 0.08 0.06 -0.04 -0.05 -0.03 40 1 -0.03 0.04 0.03 -0.05 -0.06 0.04 0.09 0.01 -0.03 41 1 0.05 -0.01 -0.02 0.31 0.10 0.03 0.38 0.12 0.05 42 1 0.02 -0.01 0.02 0.19 0.07 -0.01 0.23 0.08 -0.00 43 1 0.03 0.03 0.00 0.31 0.06 0.01 0.36 0.07 0.02 44 1 0.08 -0.02 -0.22 0.10 -0.01 -0.26 -0.03 0.04 0.12 45 1 -0.07 0.20 0.13 -0.07 0.27 0.13 0.07 -0.07 -0.06 46 1 0.11 -0.24 0.12 0.09 -0.25 0.12 0.02 0.18 -0.03 47 15 0.04 -0.03 0.03 0.05 0.00 -0.01 -0.00 -0.02 -0.01 48 8 0.09 0.07 -0.03 0.04 -0.02 0.05 0.00 0.03 0.01 49 8 -0.11 0.20 0.10 -0.02 0.14 0.05 -0.00 -0.03 -0.04 50 8 -0.05 -0.08 0.01 -0.06 -0.06 -0.02 0.05 -0.01 -0.01 51 6 -0.05 -0.11 -0.00 -0.05 -0.11 -0.01 0.01 0.03 0.00 52 1 -0.06 -0.12 -0.01 -0.04 -0.11 -0.01 0.01 0.05 0.01 53 1 -0.02 -0.10 0.01 0.01 -0.09 0.00 -0.04 0.01 0.00 54 1 -0.04 -0.13 -0.03 -0.06 -0.16 -0.02 0.02 0.07 0.01 55 8 0.00 -0.03 -0.06 0.03 0.05 0.07 -0.06 -0.06 -0.09 56 6 -0.04 0.01 -0.05 0.05 -0.01 0.08 -0.07 0.02 -0.10 57 1 -0.08 0.01 -0.09 0.07 -0.02 0.10 -0.09 0.02 -0.12 58 1 -0.06 0.02 -0.01 0.06 -0.04 0.06 -0.08 0.05 -0.09 59 1 -0.04 0.01 -0.03 0.03 -0.01 0.04 -0.04 0.02 -0.05 49 50 51 A A A Frequencies -- 462.0517 473.6934 482.7140 Red. masses -- 5.6756 4.7285 3.6558 Frc consts -- 0.7139 0.6251 0.5019 IR Inten -- 4.5172 0.1282 13.2130 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.01 0.01 -0.03 0.02 0.01 -0.06 -0.01 0.02 2 8 0.01 0.03 0.04 -0.00 0.01 0.04 0.03 0.06 0.09 3 8 0.06 -0.01 0.00 0.07 -0.02 -0.00 0.12 -0.03 0.02 4 8 0.04 -0.01 -0.03 0.04 0.01 -0.02 0.11 -0.01 -0.07 5 6 0.03 -0.00 -0.03 0.03 0.02 -0.02 0.08 0.04 -0.04 6 1 0.01 0.02 -0.03 0.06 0.02 -0.02 0.16 0.06 -0.05 7 1 0.03 -0.01 -0.05 0.03 0.05 0.00 0.06 0.14 0.02 8 6 -0.01 -0.02 0.01 -0.02 -0.01 0.02 -0.05 -0.03 0.06 9 1 0.01 0.02 0.08 -0.02 0.03 0.07 -0.04 0.06 0.17 10 8 0.02 -0.03 -0.07 -0.01 0.01 -0.00 -0.05 0.07 0.01 11 6 0.00 -0.01 -0.09 0.00 0.03 -0.01 -0.03 0.02 0.07 12 1 -0.03 -0.07 -0.11 0.02 0.05 -0.00 -0.03 0.08 0.15 13 7 0.12 0.08 0.11 -0.02 0.03 -0.01 -0.06 -0.05 -0.04 14 6 0.06 0.06 -0.02 -0.02 0.03 0.00 -0.04 -0.05 0.01 15 1 0.07 0.08 -0.04 -0.03 0.03 -0.01 -0.03 -0.05 0.02 16 7 -0.03 -0.04 -0.12 -0.01 0.03 0.01 0.00 -0.00 0.06 17 6 0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 18 6 0.01 -0.00 -0.02 -0.00 -0.03 0.02 -0.00 0.02 0.00 19 8 -0.01 0.03 0.01 -0.04 -0.01 0.04 0.04 -0.02 -0.03 20 7 -0.01 -0.00 0.02 0.02 -0.03 -0.01 -0.00 0.02 -0.02 21 1 0.04 -0.03 0.08 0.02 0.00 -0.02 -0.02 0.03 -0.04 22 6 -0.08 -0.01 -0.01 0.03 -0.03 -0.01 0.03 0.03 0.00 23 7 -0.00 0.02 -0.01 0.03 -0.05 -0.02 -0.01 0.02 0.03 24 1 0.22 0.12 0.16 0.06 -0.04 -0.01 -0.21 -0.07 -0.13 25 1 0.04 0.20 0.09 0.03 -0.03 -0.02 -0.03 -0.12 -0.03 26 7 -0.08 -0.03 -0.02 0.02 0.01 -0.02 0.03 0.01 0.00 27 6 0.08 0.05 0.09 0.00 0.02 -0.00 -0.05 -0.03 -0.04 28 6 -0.07 -0.03 0.03 -0.03 -0.05 0.03 -0.03 -0.09 0.07 29 1 0.00 -0.04 0.06 -0.01 -0.04 0.06 -0.00 -0.05 0.15 30 6 -0.11 -0.05 0.03 0.03 -0.02 -0.01 0.11 -0.02 -0.06 31 1 -0.26 -0.22 0.02 0.05 0.06 -0.03 0.26 0.35 -0.11 32 1 -0.06 0.04 0.24 0.12 -0.09 -0.04 0.26 -0.27 -0.36 33 8 -0.06 0.08 -0.02 -0.03 0.04 -0.01 -0.01 0.05 -0.00 34 78 0.01 0.01 0.00 0.00 -0.04 0.01 -0.00 0.01 -0.00 35 7 0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 0.00 36 7 -0.22 -0.09 -0.03 -0.00 -0.01 -0.00 -0.03 -0.01 -0.00 37 7 0.03 -0.07 0.00 -0.18 0.40 -0.07 0.03 -0.12 0.02 38 1 -0.01 -0.03 0.01 -0.21 0.41 -0.02 0.03 -0.13 0.08 39 1 0.00 -0.07 -0.02 -0.11 0.28 -0.04 0.01 -0.12 0.01 40 1 0.07 -0.11 -0.02 -0.24 0.46 -0.02 0.08 -0.09 0.01 41 1 -0.24 -0.08 -0.03 -0.09 0.02 0.01 -0.01 -0.02 -0.02 42 1 -0.19 -0.07 -0.02 0.02 0.04 -0.04 -0.03 -0.02 0.01 43 1 -0.21 -0.07 -0.03 0.03 -0.01 -0.01 -0.04 0.00 0.00 44 1 0.09 -0.02 -0.10 0.07 0.04 -0.09 0.05 0.01 0.01 45 1 -0.04 0.06 0.06 0.10 0.16 0.06 0.00 -0.00 0.00 46 1 0.05 -0.17 0.05 0.13 -0.03 0.06 0.03 -0.01 0.01 47 15 0.08 -0.04 -0.01 0.02 0.01 -0.01 0.03 0.04 -0.02 48 8 0.08 0.06 0.09 0.01 -0.02 0.02 0.00 -0.06 0.01 49 8 -0.09 0.21 0.04 0.01 0.04 0.00 0.03 0.05 -0.01 50 8 -0.00 -0.12 -0.05 -0.03 -0.01 -0.01 -0.07 0.01 0.00 51 6 -0.06 -0.12 -0.01 -0.01 -0.04 -0.00 -0.02 -0.05 -0.01 52 1 -0.05 -0.07 0.00 -0.01 -0.04 -0.00 -0.01 -0.08 -0.01 53 1 -0.08 -0.13 0.01 0.01 -0.03 -0.00 0.05 -0.02 -0.00 54 1 -0.05 -0.10 -0.01 -0.02 -0.06 -0.01 -0.03 -0.11 -0.01 55 8 -0.04 -0.01 -0.01 -0.03 -0.02 -0.02 -0.10 -0.04 -0.02 56 6 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.03 0.01 -0.06 57 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.01 -0.03 58 1 -0.01 0.02 -0.05 -0.02 0.02 -0.04 -0.03 0.04 -0.12 59 1 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.03 52 53 54 A A A Frequencies -- 496.9382 500.5119 502.7236 Red. masses -- 4.8605 1.7164 5.8427 Frc consts -- 0.7072 0.2533 0.8700 IR Inten -- 138.3622 109.5720 20.0507 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 0.11 0.04 -0.01 -0.02 -0.01 0.03 0.05 0.02 2 8 -0.11 -0.16 -0.02 0.03 0.04 0.01 -0.06 -0.07 -0.01 3 8 -0.05 -0.13 -0.08 0.02 0.03 0.01 -0.02 -0.06 -0.03 4 8 -0.10 0.15 0.07 0.03 -0.03 -0.02 -0.05 0.06 0.03 5 6 -0.04 0.10 0.02 0.02 -0.02 -0.01 0.00 0.02 -0.00 6 1 -0.08 0.07 0.03 0.03 -0.01 -0.01 0.07 -0.07 0.02 7 1 -0.04 0.06 0.01 0.01 -0.00 0.00 -0.02 0.04 0.07 8 6 -0.02 0.04 0.03 0.01 -0.01 -0.00 0.00 0.01 -0.04 9 1 -0.02 0.12 0.14 0.00 -0.02 -0.03 -0.02 0.03 -0.04 10 8 0.01 -0.02 -0.03 -0.00 0.02 0.01 -0.03 0.02 0.01 11 6 0.02 -0.01 -0.04 -0.01 0.02 0.01 0.01 0.03 0.04 12 1 0.04 0.02 -0.03 0.01 0.03 0.01 0.03 0.09 0.08 13 7 0.00 0.02 -0.00 -0.05 0.00 -0.03 -0.04 0.02 -0.00 14 6 -0.01 0.03 0.02 -0.04 0.01 0.01 -0.06 0.02 0.02 15 1 -0.03 0.02 0.01 -0.04 -0.00 0.02 -0.09 0.01 -0.00 16 7 -0.00 0.03 0.02 -0.01 0.04 0.04 -0.02 0.04 0.05 17 6 -0.02 0.02 -0.01 -0.03 0.03 0.01 -0.04 0.02 0.02 18 6 -0.02 -0.02 -0.00 -0.03 -0.02 0.01 -0.02 -0.04 0.02 19 8 -0.01 -0.02 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.02 20 7 0.02 -0.01 0.02 0.03 -0.00 0.01 0.03 -0.01 -0.03 21 1 0.10 0.06 0.10 0.14 0.10 0.12 0.00 0.05 -0.07 22 6 0.01 -0.02 -0.02 0.02 -0.02 -0.03 0.07 -0.01 -0.02 23 7 -0.01 -0.07 -0.06 -0.03 -0.10 -0.07 0.05 -0.02 0.02 24 1 0.43 0.22 0.42 0.59 0.34 0.63 -0.29 -0.20 -0.30 25 1 0.03 0.11 0.04 0.03 0.13 0.06 0.02 -0.20 -0.05 26 7 0.02 0.02 -0.02 0.04 0.04 -0.03 0.04 0.04 -0.05 27 6 0.01 0.03 0.00 -0.01 0.02 -0.01 -0.03 0.01 -0.02 28 6 -0.03 -0.11 0.05 0.01 0.02 -0.01 0.01 -0.08 0.00 29 1 0.03 -0.12 0.08 -0.00 0.02 -0.01 0.05 -0.13 -0.05 30 6 0.06 -0.08 -0.04 0.01 0.02 0.00 0.11 -0.07 -0.04 31 1 0.05 0.09 -0.10 0.03 0.02 0.01 0.24 0.12 -0.04 32 1 0.21 -0.21 -0.11 -0.02 0.02 -0.02 0.24 -0.21 -0.17 33 8 0.01 -0.01 -0.04 -0.00 0.01 0.01 -0.14 0.18 0.11 34 78 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 35 7 0.04 0.03 0.00 -0.03 -0.01 -0.00 -0.10 -0.03 -0.01 36 7 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 7 0.03 -0.07 0.02 0.01 -0.02 0.01 0.01 -0.01 0.01 38 1 0.04 -0.07 -0.01 0.00 -0.02 0.02 -0.00 -0.00 0.00 39 1 0.02 -0.04 0.02 0.01 -0.03 0.01 0.01 -0.03 0.01 40 1 0.02 -0.08 0.02 0.00 -0.00 0.01 -0.00 -0.02 0.02 41 1 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 42 1 -0.03 -0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 43 1 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 44 1 0.06 0.03 0.04 -0.04 -0.02 -0.00 -0.14 -0.04 0.03 45 1 0.05 -0.02 -0.02 -0.03 -0.01 -0.00 -0.07 -0.08 -0.04 46 1 0.02 0.04 -0.01 -0.03 -0.01 -0.00 -0.09 0.02 -0.04 47 15 0.03 0.07 -0.03 -0.01 -0.02 0.01 0.00 -0.13 0.07 48 8 -0.03 -0.09 0.02 0.01 0.02 -0.01 0.10 0.16 -0.01 49 8 0.08 0.03 0.01 -0.02 -0.01 -0.00 -0.17 0.03 -0.07 50 8 -0.09 0.03 0.04 0.02 -0.01 -0.01 0.14 -0.09 -0.14 51 6 -0.01 -0.05 -0.00 0.00 0.01 0.00 -0.01 0.03 -0.00 52 1 -0.02 -0.11 -0.02 0.01 0.03 0.01 0.03 0.18 0.04 53 1 0.09 0.01 -0.02 -0.02 -0.00 0.01 -0.19 -0.08 0.04 54 1 -0.03 -0.13 -0.02 0.01 0.03 0.01 0.00 0.13 0.04 55 8 0.14 -0.05 -0.05 -0.04 0.01 0.01 0.08 -0.01 -0.03 56 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.01 0.01 57 1 -0.09 0.02 -0.08 0.02 -0.00 0.02 -0.05 0.01 -0.05 58 1 -0.02 -0.01 0.14 0.00 0.00 -0.04 -0.01 -0.01 0.08 59 1 -0.03 -0.01 0.05 0.01 0.00 -0.01 -0.03 -0.00 0.02 55 56 57 A A A Frequencies -- 518.1930 528.5325 531.0734 Red. masses -- 4.1234 7.6395 10.3660 Frc consts -- 0.6524 1.2574 1.7225 IR Inten -- 37.9051 4.0971 72.9252 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.00 0.08 -0.09 0.16 0.03 -0.06 0.07 2 8 -0.01 -0.02 0.00 -0.18 0.13 -0.10 -0.06 0.08 -0.04 3 8 -0.00 -0.01 -0.01 -0.08 -0.07 0.22 -0.02 -0.02 0.11 4 8 -0.02 0.01 0.01 -0.04 -0.04 -0.16 0.00 -0.05 -0.07 5 6 -0.02 0.02 0.01 0.07 -0.04 -0.06 0.02 -0.03 -0.04 6 1 0.03 -0.01 0.02 0.13 0.02 -0.08 0.15 -0.08 -0.03 7 1 -0.03 0.05 0.06 0.05 -0.06 0.01 -0.01 0.06 0.08 8 6 -0.03 0.01 -0.01 0.04 -0.01 0.00 -0.03 -0.01 -0.08 9 1 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.09 -0.03 -0.17 10 8 -0.03 0.02 -0.00 0.02 0.02 0.07 -0.09 -0.00 -0.10 11 6 -0.04 -0.05 0.07 -0.00 0.02 0.06 -0.05 -0.00 -0.07 12 1 -0.05 -0.01 0.14 0.01 0.01 0.04 -0.09 -0.01 -0.05 13 7 0.02 -0.10 -0.03 -0.03 -0.02 -0.02 0.00 0.04 0.04 14 6 0.10 -0.09 -0.05 -0.00 -0.02 -0.01 -0.00 0.05 0.02 15 1 0.12 -0.06 -0.06 -0.01 -0.03 -0.03 0.00 0.05 0.01 16 7 0.12 -0.09 -0.04 0.03 -0.00 0.02 -0.04 0.01 -0.02 17 6 0.08 -0.08 -0.05 0.01 -0.01 -0.00 -0.02 0.02 0.01 18 6 0.06 0.09 -0.07 0.01 0.01 -0.01 -0.01 -0.04 0.01 19 8 0.04 0.13 -0.07 0.01 0.01 -0.01 -0.01 -0.04 0.02 20 7 -0.05 0.04 0.04 0.00 0.01 -0.00 0.02 -0.01 -0.01 21 1 -0.05 -0.14 0.05 0.01 -0.00 0.01 0.03 0.03 -0.01 22 6 -0.11 0.05 0.07 -0.00 0.02 0.01 0.02 -0.01 -0.03 23 7 -0.12 0.08 -0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.00 24 1 0.34 0.34 0.43 0.07 0.08 0.11 -0.04 -0.04 -0.05 25 1 -0.09 0.29 0.06 -0.02 0.03 0.01 0.04 -0.03 0.02 26 7 -0.06 -0.10 0.12 0.01 -0.00 0.01 0.00 0.03 -0.04 27 6 -0.00 -0.09 -0.01 -0.02 -0.02 -0.02 0.02 0.04 0.03 28 6 0.03 -0.02 0.02 -0.03 0.03 -0.02 0.05 0.04 0.02 29 1 0.04 -0.03 0.02 -0.07 0.04 -0.03 0.00 0.02 -0.06 30 6 0.05 -0.04 -0.03 0.00 0.06 0.02 -0.08 -0.01 -0.01 31 1 0.16 0.15 -0.05 0.07 0.07 0.04 -0.20 -0.15 -0.01 32 1 0.07 -0.15 -0.23 -0.02 0.05 -0.03 -0.18 0.12 0.12 33 8 -0.00 0.04 0.05 -0.06 0.02 -0.01 0.02 -0.09 0.21 34 78 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 35 7 -0.03 -0.01 -0.00 0.26 0.10 0.01 0.00 -0.00 0.01 36 7 0.02 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 -0.00 0.00 37 7 -0.03 0.09 -0.02 0.04 -0.02 -0.03 0.01 -0.00 -0.01 38 1 -0.02 0.09 -0.03 0.10 -0.06 -0.04 0.01 -0.00 -0.00 39 1 -0.03 0.09 -0.02 0.04 0.03 -0.02 0.01 0.01 -0.02 40 1 -0.02 0.06 -0.03 0.05 0.00 -0.04 0.02 0.00 -0.02 41 1 0.02 -0.01 -0.02 -0.03 -0.03 -0.02 -0.01 0.00 0.01 42 1 0.01 -0.01 0.01 -0.06 -0.02 -0.01 -0.00 0.01 -0.00 43 1 0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.00 -0.01 -0.00 44 1 -0.05 -0.01 0.01 0.26 0.11 -0.02 0.00 -0.01 0.04 45 1 -0.02 -0.02 -0.01 0.24 0.13 0.03 0.05 -0.08 -0.04 46 1 -0.02 0.02 -0.01 0.23 0.04 0.04 -0.02 0.07 -0.04 47 15 -0.00 -0.02 0.05 -0.02 -0.03 -0.07 0.08 0.07 0.28 48 8 0.04 0.02 -0.04 -0.05 0.06 0.04 0.21 -0.17 -0.15 49 8 -0.04 -0.01 -0.05 -0.00 -0.03 0.04 -0.00 0.02 -0.30 50 8 0.01 0.00 -0.05 0.08 -0.04 0.01 -0.23 0.14 -0.10 51 6 0.00 0.01 -0.00 0.00 0.02 0.00 -0.01 -0.04 -0.02 52 1 0.02 0.04 0.01 -0.01 0.05 0.01 0.06 -0.10 -0.00 53 1 -0.02 -0.01 0.02 -0.08 -0.01 -0.01 0.23 0.04 0.04 54 1 -0.01 0.00 0.01 0.03 0.10 0.01 -0.09 -0.31 -0.03 55 8 0.01 -0.00 -0.00 0.19 0.11 -0.14 0.06 0.06 -0.05 56 6 0.00 -0.00 0.00 -0.08 0.01 -0.09 -0.04 0.01 -0.05 57 1 -0.01 0.00 -0.01 -0.23 0.02 -0.24 -0.09 0.01 -0.09 58 1 -0.00 -0.00 0.01 -0.10 -0.08 0.20 -0.04 -0.04 0.06 59 1 -0.00 -0.00 0.01 -0.21 0.00 -0.15 -0.09 0.00 -0.08 58 59 60 A A A Frequencies -- 538.8236 576.4611 602.4524 Red. masses -- 5.5432 6.0297 6.0966 Frc consts -- 0.9482 1.1806 1.3037 IR Inten -- 14.6437 2.6515 10.8658 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.03 -0.08 -0.00 0.02 -0.01 0.00 -0.06 0.01 2 8 0.09 -0.06 0.02 0.00 -0.02 0.00 0.00 0.04 -0.01 3 8 0.01 0.06 -0.10 -0.00 0.00 -0.02 -0.00 -0.00 0.05 4 8 -0.01 0.02 0.09 -0.01 0.01 0.02 0.03 0.00 -0.03 5 6 -0.03 -0.02 0.04 0.04 -0.05 -0.00 -0.09 0.17 0.05 6 1 -0.04 -0.08 0.05 -0.03 -0.04 -0.00 -0.08 0.29 0.02 7 1 -0.02 -0.02 0.01 0.05 -0.14 -0.05 -0.09 0.26 0.04 8 6 0.02 0.01 -0.05 0.09 -0.01 0.01 -0.12 0.05 0.13 9 1 0.00 -0.03 -0.12 0.11 -0.02 0.02 -0.10 0.12 0.24 10 8 -0.01 -0.01 0.01 0.05 0.06 0.01 -0.05 -0.01 -0.13 11 6 0.01 0.01 0.02 -0.08 -0.06 0.04 -0.02 -0.08 -0.11 12 1 0.02 0.02 0.02 -0.10 -0.10 0.02 -0.03 -0.02 -0.04 13 7 -0.01 0.00 -0.01 -0.10 0.01 0.10 0.00 0.01 -0.01 14 6 -0.00 0.00 -0.00 0.00 0.04 -0.04 0.04 0.04 0.03 15 1 0.00 0.00 0.01 0.01 0.15 -0.13 0.12 0.07 0.09 16 7 0.01 0.00 0.00 0.11 -0.07 -0.03 -0.05 -0.01 -0.06 17 6 0.00 -0.00 0.00 0.03 -0.17 0.06 0.01 0.02 0.01 18 6 0.00 -0.00 0.00 0.02 -0.21 0.00 0.00 -0.04 0.03 19 8 -0.00 -0.00 0.00 -0.01 -0.19 0.07 -0.03 -0.04 0.03 20 7 0.01 -0.00 -0.00 0.14 0.03 -0.15 0.02 -0.02 0.00 21 1 0.00 -0.00 -0.01 0.38 0.15 0.10 -0.04 -0.03 -0.07 22 6 0.00 0.00 -0.00 -0.01 0.22 -0.08 -0.02 0.00 -0.02 23 7 -0.00 -0.00 -0.01 -0.12 0.22 0.02 0.00 0.02 0.00 24 1 0.03 0.03 0.04 -0.22 0.36 0.14 0.00 -0.00 -0.03 25 1 -0.00 0.01 0.00 -0.07 0.13 0.15 -0.00 0.05 -0.01 26 7 0.00 0.01 -0.00 0.00 0.11 -0.07 -0.01 0.04 -0.02 27 6 -0.01 0.00 -0.01 -0.09 -0.01 0.14 0.04 0.06 0.04 28 6 0.02 0.01 -0.04 0.01 -0.01 -0.02 0.11 -0.03 0.14 29 1 -0.01 -0.03 -0.12 0.02 -0.02 -0.04 0.27 -0.02 0.29 30 6 0.03 -0.01 0.00 -0.06 -0.03 -0.05 -0.01 -0.14 -0.05 31 1 0.06 -0.04 0.02 0.03 0.06 -0.04 -0.17 0.05 -0.18 32 1 0.01 0.01 0.01 -0.13 -0.07 -0.18 0.07 -0.21 -0.11 33 8 -0.07 0.01 0.09 0.01 -0.02 -0.00 0.31 0.07 -0.08 34 78 -0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 7 0.39 0.21 0.08 -0.01 -0.00 -0.00 0.06 0.04 0.01 36 7 -0.06 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.00 37 7 -0.00 -0.09 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.00 38 1 0.05 -0.13 0.02 0.01 0.02 -0.02 0.01 -0.01 -0.00 39 1 -0.01 -0.02 0.02 -0.02 0.05 -0.01 0.00 0.00 -0.01 40 1 0.02 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.01 41 1 -0.03 -0.03 -0.01 0.03 0.02 0.03 -0.01 0.00 0.00 42 1 -0.06 -0.02 -0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 43 1 -0.05 -0.02 -0.01 -0.00 -0.02 0.00 0.01 -0.01 -0.01 44 1 0.36 0.24 0.02 -0.01 -0.00 -0.00 0.01 0.04 -0.02 45 1 0.38 0.27 0.10 -0.01 -0.00 -0.00 0.06 0.10 0.03 46 1 0.32 0.15 0.08 -0.01 -0.00 -0.00 0.07 0.04 0.03 47 15 -0.01 -0.03 0.05 0.00 0.01 -0.01 -0.08 -0.05 0.05 48 8 0.02 0.02 -0.03 -0.01 -0.00 0.00 -0.03 0.07 -0.08 49 8 -0.01 -0.07 -0.08 0.01 0.00 0.01 -0.08 -0.11 0.03 50 8 0.02 0.01 -0.04 -0.00 -0.00 0.01 0.07 -0.01 -0.01 51 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.03 0.06 0.01 52 1 0.02 0.06 0.01 -0.00 -0.01 -0.00 0.02 0.09 0.01 53 1 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.06 0.01 0.01 54 1 0.01 0.03 0.01 0.00 -0.00 -0.00 0.04 0.12 0.02 55 8 -0.07 -0.04 0.07 0.01 -0.00 0.00 -0.03 0.01 -0.00 56 6 0.04 -0.01 0.05 0.01 -0.00 0.01 -0.01 0.00 -0.02 57 1 0.10 -0.01 0.12 0.00 0.00 0.01 -0.01 0.00 -0.01 58 1 0.05 0.03 -0.07 0.01 -0.00 0.01 -0.01 0.00 -0.03 59 1 0.09 -0.00 0.07 0.01 -0.00 0.01 -0.01 0.00 -0.03 61 62 63 A A A Frequencies -- 607.3208 626.5119 642.2843 Red. masses -- 1.3913 6.4604 4.1390 Frc consts -- 0.3024 1.4941 1.0060 IR Inten -- 59.7812 132.8766 10.9472 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.01 0.22 0.04 0.01 -0.01 0.01 2 8 0.00 0.00 -0.00 -0.07 -0.05 0.09 0.00 0.01 -0.00 3 8 -0.00 -0.00 0.00 0.03 -0.06 -0.12 -0.00 -0.00 0.01 4 8 0.00 -0.00 -0.00 0.06 -0.09 -0.12 0.01 -0.00 -0.01 5 6 -0.01 0.01 0.00 0.10 -0.23 -0.07 -0.06 0.06 0.01 6 1 -0.00 0.01 0.00 0.18 -0.22 -0.08 0.00 0.06 0.00 7 1 -0.01 0.02 0.01 0.08 -0.18 0.02 -0.07 0.16 0.04 8 6 -0.01 0.00 0.00 -0.07 -0.27 0.09 -0.11 -0.00 -0.02 9 1 -0.02 0.00 0.00 -0.00 -0.33 0.10 -0.12 0.01 -0.02 10 8 -0.01 -0.01 -0.01 -0.06 0.05 -0.06 -0.03 -0.10 -0.06 11 6 0.01 0.01 -0.01 -0.02 0.05 -0.02 0.18 0.10 -0.12 12 1 0.02 0.01 -0.01 -0.06 0.02 -0.01 0.16 0.10 -0.10 13 7 0.01 -0.00 -0.01 -0.00 0.00 0.02 0.12 -0.03 -0.02 14 6 -0.02 -0.02 -0.04 -0.02 0.00 0.01 -0.03 -0.11 -0.08 15 1 -0.05 -0.04 -0.06 -0.08 -0.01 -0.04 -0.13 -0.22 -0.11 16 7 0.04 0.02 0.03 0.00 -0.01 0.02 0.07 -0.00 0.08 17 6 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.04 -0.05 0.01 18 6 -0.07 -0.00 -0.07 -0.00 0.03 -0.00 -0.07 -0.04 0.09 19 8 0.01 0.01 0.00 0.02 0.01 -0.02 -0.00 -0.14 0.03 20 7 -0.09 0.00 -0.03 -0.01 0.02 0.00 -0.02 0.08 0.04 21 1 0.58 0.29 0.68 -0.03 0.01 -0.03 -0.24 0.10 -0.20 22 6 0.02 -0.00 0.03 0.01 0.00 -0.01 0.01 0.10 -0.05 23 7 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.09 0.10 0.03 24 1 -0.16 -0.06 -0.12 -0.01 0.02 0.04 -0.13 0.27 0.22 25 1 0.08 -0.04 0.17 -0.00 -0.05 -0.00 -0.08 -0.02 0.05 26 7 -0.00 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.03 -0.03 27 6 0.05 0.00 0.04 -0.02 -0.04 -0.00 0.01 -0.08 -0.06 28 6 0.00 0.00 0.01 0.01 0.07 0.07 -0.04 0.03 0.02 29 1 0.00 0.00 0.01 -0.04 0.27 0.32 -0.08 0.07 0.05 30 6 0.01 0.00 0.01 -0.07 0.10 0.04 0.12 0.08 0.08 31 1 -0.01 -0.01 0.00 -0.17 -0.09 0.07 -0.09 -0.18 0.07 32 1 0.02 0.01 0.03 -0.18 0.24 0.19 0.23 0.20 0.41 33 8 0.01 0.01 -0.00 0.14 0.03 -0.05 -0.03 0.02 -0.00 34 78 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 7 0.00 0.00 0.00 0.01 0.04 0.01 -0.00 -0.00 -0.00 36 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 37 7 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.00 38 1 0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 40 1 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.01 0.02 0.00 41 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 42 1 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 43 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 44 1 -0.01 0.00 -0.00 0.00 0.04 0.09 -0.01 -0.00 -0.01 45 1 0.01 0.01 0.00 0.06 -0.04 -0.04 0.01 0.01 -0.00 46 1 0.00 0.01 0.00 -0.01 0.07 -0.02 0.00 0.01 -0.00 47 15 -0.00 -0.00 0.00 -0.03 -0.02 0.04 0.00 -0.00 0.00 48 8 0.00 0.00 -0.00 -0.01 0.03 -0.04 0.00 -0.00 0.00 49 8 -0.00 -0.00 -0.00 -0.04 -0.05 0.00 -0.00 0.00 -0.01 50 8 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 51 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.00 -0.00 53 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 54 1 0.00 0.00 0.00 0.02 0.04 0.01 -0.00 -0.00 -0.00 55 8 -0.00 -0.00 0.00 0.07 -0.04 -0.03 -0.02 -0.00 0.00 56 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.01 0.00 -0.01 57 1 0.00 0.00 -0.00 -0.03 0.01 -0.03 0.00 0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.01 0.06 -0.01 0.01 -0.02 59 1 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.00 0.00 -0.01 64 65 66 A A A Frequencies -- 656.9539 688.4632 699.7809 Red. masses -- 4.6866 5.8583 6.3941 Frc consts -- 1.1917 1.6360 1.8448 IR Inten -- 27.1083 9.6645 31.1478 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.01 0.01 -0.01 0.04 0.01 -0.02 0.01 -0.01 2 8 0.00 0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 3 8 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.02 4 8 0.01 -0.02 -0.01 0.02 -0.04 -0.03 -0.01 -0.01 0.00 5 6 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 -0.04 -0.01 6 1 -0.02 0.02 0.00 0.06 -0.05 -0.00 0.02 -0.06 -0.00 7 1 -0.00 -0.00 -0.01 -0.04 0.05 0.06 0.02 -0.07 0.00 8 6 0.00 0.00 0.01 -0.08 -0.04 -0.03 0.03 0.00 -0.00 9 1 0.02 -0.00 0.02 -0.04 -0.09 -0.05 0.03 -0.01 -0.02 10 8 0.01 0.02 -0.03 -0.00 -0.01 -0.02 -0.00 0.04 0.07 11 6 -0.03 -0.10 0.07 0.04 -0.09 0.11 -0.10 -0.03 0.07 12 1 -0.09 -0.12 0.10 0.06 -0.01 0.18 -0.05 0.02 0.06 13 7 0.13 0.02 0.14 0.06 -0.15 -0.18 -0.02 -0.05 -0.15 14 6 -0.16 -0.12 -0.15 0.16 -0.12 0.06 0.12 0.01 -0.10 15 1 -0.39 -0.22 -0.38 0.27 -0.17 0.25 0.18 0.03 -0.03 16 7 0.16 0.13 0.17 -0.09 0.01 -0.09 0.10 0.08 -0.06 17 6 -0.06 0.02 -0.16 0.09 0.15 -0.01 -0.10 0.01 -0.07 18 6 -0.02 -0.08 -0.15 0.05 -0.14 0.05 -0.25 0.02 -0.01 19 8 -0.02 0.05 0.06 -0.13 -0.07 0.10 0.04 -0.10 0.06 20 7 0.10 -0.07 0.04 -0.01 -0.12 0.00 -0.06 0.14 0.21 21 1 -0.14 -0.30 -0.20 0.24 -0.09 0.28 -0.44 0.21 -0.21 22 6 -0.05 -0.04 0.05 -0.09 0.00 0.06 -0.12 -0.05 -0.24 23 7 0.02 0.01 -0.01 -0.03 0.10 -0.01 0.04 -0.01 0.08 24 1 0.13 -0.15 -0.17 0.09 -0.06 -0.17 -0.23 0.03 0.03 25 1 -0.01 0.18 -0.07 -0.03 0.33 0.02 0.04 -0.16 0.07 26 7 -0.06 0.09 0.01 -0.05 0.19 -0.01 0.08 -0.02 -0.04 27 6 0.01 0.11 -0.04 0.10 0.17 -0.11 0.27 0.07 0.16 28 6 0.00 0.01 0.01 -0.02 0.07 0.00 0.01 -0.01 -0.02 29 1 0.01 -0.01 -0.01 -0.09 0.13 0.04 0.04 -0.04 -0.03 30 6 -0.04 -0.02 -0.01 0.06 0.05 0.06 -0.06 -0.03 -0.03 31 1 -0.01 0.02 -0.01 0.14 0.07 0.09 0.09 0.13 -0.02 32 1 -0.11 -0.03 -0.09 -0.07 0.05 -0.06 -0.13 -0.12 -0.24 33 8 0.02 0.00 -0.01 -0.05 -0.00 0.05 0.00 -0.01 0.00 34 78 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 36 7 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 37 7 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 38 1 0.06 -0.06 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.00 39 1 0.03 -0.00 0.03 -0.00 -0.03 -0.00 -0.00 0.03 0.00 40 1 -0.03 0.07 0.03 -0.00 -0.02 0.01 0.00 0.02 -0.00 41 1 0.08 -0.00 0.02 0.00 0.01 0.01 0.02 0.00 0.01 42 1 -0.03 -0.03 0.02 -0.03 -0.00 -0.02 0.01 -0.00 0.01 43 1 -0.05 -0.04 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.01 44 1 -0.03 0.01 -0.02 0.03 0.00 0.03 -0.02 0.00 -0.01 45 1 0.04 0.03 0.00 -0.03 -0.04 -0.01 0.02 0.02 -0.00 46 1 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 47 15 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 48 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 49 8 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 50 8 -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 -0.01 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 55 8 -0.03 -0.01 0.00 0.02 -0.00 -0.01 0.03 0.01 -0.00 56 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 57 1 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 58 1 -0.01 0.01 -0.05 0.00 -0.00 0.03 0.01 -0.01 0.05 59 1 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 67 68 69 A A A Frequencies -- 706.5571 725.7089 733.5004 Red. masses -- 6.9116 6.1418 7.9620 Frc consts -- 2.0329 1.9058 2.5239 IR Inten -- 18.0850 8.0807 181.5273 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.27 -0.11 -0.10 2 8 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.04 0.05 0.12 3 8 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.08 0.05 -0.07 4 8 -0.01 -0.00 0.01 0.01 0.00 0.00 0.04 0.03 0.01 5 6 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.00 6 1 -0.02 -0.02 0.00 0.01 -0.01 -0.00 -0.01 0.06 -0.02 7 1 0.03 -0.08 -0.02 0.01 -0.00 -0.01 0.05 0.01 -0.08 8 6 0.04 0.01 0.01 0.00 0.00 -0.00 0.01 0.02 0.01 9 1 0.05 0.02 0.02 -0.01 0.01 -0.00 -0.04 0.07 0.01 10 8 0.01 0.04 0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.05 11 6 -0.12 -0.09 0.10 -0.01 -0.00 0.01 0.01 -0.00 -0.02 12 1 -0.16 -0.11 0.11 0.00 0.01 0.01 -0.02 0.01 0.03 13 7 0.19 0.04 0.10 -0.01 -0.02 -0.04 0.03 0.01 0.05 14 6 0.09 0.01 -0.18 0.03 0.00 0.00 -0.06 -0.03 -0.04 15 1 -0.03 -0.03 -0.33 0.11 0.03 0.08 0.03 0.03 0.01 16 7 0.09 0.09 -0.12 -0.02 -0.00 -0.03 0.02 0.01 0.04 17 6 0.00 0.08 0.01 0.04 0.04 0.06 -0.01 -0.01 -0.02 18 6 0.04 0.09 0.32 -0.19 -0.06 -0.20 0.06 0.02 0.05 19 8 -0.07 -0.12 -0.03 0.05 -0.01 0.09 -0.02 0.01 -0.02 20 7 -0.25 0.04 0.03 -0.04 0.01 -0.01 0.01 -0.01 -0.01 21 1 -0.09 0.34 0.17 -0.46 -0.18 -0.46 0.11 0.01 0.10 22 6 0.16 0.05 0.10 0.33 0.15 0.34 -0.06 -0.03 -0.06 23 7 -0.02 -0.06 -0.03 -0.07 -0.02 -0.07 0.01 0.00 0.01 24 1 -0.00 0.07 0.12 0.07 0.09 0.10 0.00 -0.03 -0.03 25 1 -0.01 -0.19 -0.04 -0.08 -0.14 -0.12 0.01 0.04 0.01 26 7 0.02 0.05 -0.08 -0.15 -0.08 -0.16 0.03 0.03 0.04 27 6 -0.12 -0.05 -0.22 0.09 0.03 0.07 -0.04 -0.01 -0.04 28 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 29 1 0.07 -0.07 -0.02 0.01 0.00 0.00 0.02 -0.00 0.03 30 6 -0.10 -0.06 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 31 1 -0.01 0.08 -0.05 0.02 0.02 -0.00 -0.05 0.01 -0.02 32 1 -0.17 -0.13 -0.23 -0.01 -0.02 -0.03 0.03 0.01 0.03 33 8 0.03 -0.01 -0.02 0.00 -0.00 0.01 0.02 0.00 0.05 34 78 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 7 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 36 7 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 37 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.00 38 1 0.01 -0.00 -0.02 0.00 -0.01 0.00 0.06 -0.09 0.04 39 1 -0.01 0.03 -0.01 -0.00 0.01 0.00 0.02 0.02 0.02 40 1 0.02 -0.01 -0.01 -0.00 0.01 -0.00 -0.04 0.11 0.03 41 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.18 0.01 0.06 42 1 0.01 0.00 0.00 0.01 -0.00 0.01 0.05 -0.02 0.07 43 1 0.00 0.02 0.00 -0.04 -0.02 0.01 -0.24 -0.06 0.05 44 1 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.04 0.01 -0.05 45 1 0.03 0.02 0.00 0.00 0.01 0.00 0.05 0.08 0.02 46 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 47 15 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.03 48 8 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 50 8 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 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 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 53 1 0.01 0.01 0.00 0.01 0.01 -0.00 0.03 0.03 -0.00 54 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 8 -0.01 -0.00 0.00 0.07 0.02 -0.01 0.39 0.12 -0.04 56 6 -0.00 0.00 -0.00 0.02 -0.01 0.03 0.10 -0.03 0.16 57 1 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.08 -0.03 -0.02 58 1 -0.00 0.00 -0.01 0.01 -0.03 0.11 0.08 -0.17 0.59 59 1 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.05 -0.05 0.15 70 71 72 A A A Frequencies -- 742.2420 756.2916 765.8281 Red. masses -- 9.5826 8.9010 1.1783 Frc consts -- 3.1105 2.9996 0.4071 IR Inten -- 47.6307 202.8732 6.1072 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 0.00 -0.04 0.02 -0.01 -0.02 -0.01 -0.01 2 8 0.00 -0.00 -0.01 -0.02 0.02 0.04 -0.00 0.00 0.01 3 8 -0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 -0.01 4 8 -0.00 0.01 0.00 0.04 -0.10 -0.03 0.00 -0.00 0.00 5 6 0.01 -0.01 -0.00 -0.08 0.04 0.03 -0.00 -0.00 0.00 6 1 0.00 -0.02 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 7 1 0.02 -0.02 -0.01 -0.11 0.13 0.12 -0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 -0.02 0.04 -0.01 0.00 0.00 -0.00 9 1 -0.08 -0.02 -0.12 0.07 -0.01 0.01 0.00 0.01 0.00 10 8 -0.11 -0.02 -0.15 0.11 0.05 0.21 0.00 0.00 0.01 11 6 -0.02 -0.07 -0.00 0.02 0.09 -0.04 -0.00 0.01 -0.01 12 1 -0.02 0.05 0.13 -0.01 -0.06 -0.19 -0.01 -0.00 -0.01 13 7 -0.02 0.02 0.02 0.04 -0.01 -0.01 0.01 -0.00 0.00 14 6 -0.01 0.03 -0.03 0.00 -0.04 0.02 -0.00 -0.01 -0.01 15 1 -0.01 0.07 -0.05 -0.02 -0.10 0.04 -0.01 -0.01 -0.01 16 7 0.03 0.01 -0.01 -0.03 -0.01 0.02 0.01 0.01 0.01 17 6 -0.01 -0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.02 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 19 8 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 20 7 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 21 1 -0.05 0.04 -0.03 0.05 -0.04 0.04 0.00 -0.01 0.00 22 6 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 23 7 0.01 -0.03 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.02 0.02 0.03 0.01 -0.00 -0.00 -0.00 25 1 0.01 -0.06 -0.01 -0.01 0.07 0.02 -0.00 0.01 0.00 26 7 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 27 6 -0.02 -0.01 0.03 0.01 -0.00 -0.05 -0.00 -0.00 -0.01 28 6 0.11 0.09 0.12 -0.02 -0.10 -0.12 -0.00 -0.01 -0.00 29 1 0.05 0.11 0.10 0.01 -0.18 -0.19 0.01 -0.01 -0.01 30 6 0.03 -0.01 0.01 -0.05 -0.02 -0.06 -0.01 -0.00 -0.00 31 1 -0.09 -0.06 -0.03 -0.04 -0.03 -0.05 -0.01 0.00 -0.01 32 1 -0.13 0.07 0.00 0.09 -0.06 0.00 0.01 -0.00 0.00 33 8 0.04 -0.06 0.39 -0.05 -0.01 -0.31 0.00 0.00 -0.01 34 78 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 35 7 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 36 7 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.04 0.08 37 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 38 1 -0.01 0.02 -0.01 0.04 -0.04 0.01 -0.14 0.13 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.06 -0.02 40 1 0.01 -0.02 -0.01 -0.01 0.04 0.01 0.03 -0.13 -0.02 41 1 -0.05 -0.00 -0.02 0.18 0.01 0.06 -0.57 -0.03 -0.17 42 1 0.00 0.01 -0.02 0.02 -0.03 0.06 -0.05 0.10 -0.20 43 1 0.06 0.02 -0.01 -0.21 -0.06 0.04 0.63 0.18 -0.12 44 1 0.08 -0.01 0.02 -0.03 -0.01 -0.04 0.08 -0.00 0.09 45 1 -0.08 -0.06 -0.01 0.10 0.03 -0.01 -0.19 -0.12 0.01 46 1 -0.01 -0.05 0.01 -0.04 0.02 -0.03 0.06 -0.00 0.05 47 15 -0.05 0.22 -0.07 -0.06 0.18 0.23 -0.00 0.00 0.01 48 8 -0.19 0.01 -0.06 -0.04 -0.02 -0.04 0.00 -0.00 -0.00 49 8 0.15 0.05 -0.02 0.06 -0.01 -0.05 -0.00 -0.00 -0.00 50 8 0.25 -0.26 -0.09 0.18 -0.21 -0.10 0.00 -0.00 -0.00 51 6 -0.09 -0.17 -0.01 -0.06 -0.12 -0.01 -0.00 -0.00 -0.00 52 1 -0.12 -0.02 0.01 -0.12 -0.04 0.00 -0.00 -0.00 -0.00 53 1 -0.42 -0.34 -0.00 -0.35 -0.29 0.02 -0.01 -0.01 0.00 54 1 -0.04 0.05 0.03 -0.04 0.03 0.03 -0.00 0.00 0.00 55 8 -0.01 -0.00 0.00 0.06 0.02 -0.01 0.02 0.01 -0.00 56 6 -0.00 0.00 -0.01 0.02 -0.01 0.03 0.01 -0.00 0.01 57 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 58 1 -0.00 0.01 -0.02 0.01 -0.02 0.09 0.00 -0.01 0.04 59 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.01 73 74 75 A A A Frequencies -- 775.3328 780.0596 797.5502 Red. masses -- 7.4366 8.3092 5.4946 Frc consts -- 2.6339 2.9790 2.0592 IR Inten -- 66.3756 60.1972 104.7756 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.09 -0.02 -0.01 0.08 0.02 0.01 0.02 0.01 2 8 0.05 -0.02 -0.06 -0.04 0.02 0.05 -0.00 -0.00 0.01 3 8 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.00 0.00 -0.01 4 8 -0.10 0.25 0.13 0.08 -0.21 -0.11 0.00 -0.04 -0.00 5 6 0.24 -0.11 -0.12 -0.19 0.09 0.11 -0.02 -0.04 -0.02 6 1 0.04 -0.22 -0.09 -0.06 0.20 0.08 0.17 -0.16 0.01 7 1 0.27 -0.30 -0.24 -0.21 0.22 0.18 -0.06 0.06 0.15 8 6 0.08 -0.06 0.02 -0.04 0.06 -0.01 0.04 0.04 -0.02 9 1 -0.07 0.17 0.16 0.07 -0.13 -0.13 -0.05 0.01 -0.14 10 8 -0.12 0.00 -0.03 0.09 -0.01 -0.00 -0.06 0.09 0.23 11 6 -0.04 0.09 0.00 0.01 -0.09 0.02 -0.10 0.22 -0.22 12 1 -0.12 0.07 0.06 0.04 -0.09 -0.00 -0.21 0.07 -0.29 13 7 0.08 -0.01 0.02 0.04 0.05 0.08 0.10 -0.01 -0.03 14 6 0.03 -0.05 -0.02 0.02 0.08 -0.02 0.01 -0.09 0.04 15 1 0.10 -0.03 0.04 -0.08 0.06 -0.13 -0.09 -0.24 0.05 16 7 -0.05 -0.01 -0.04 -0.02 -0.01 -0.10 -0.06 -0.01 0.05 17 6 0.17 0.11 0.17 0.20 0.09 0.25 0.01 0.03 -0.02 18 6 -0.17 -0.07 -0.19 -0.24 -0.05 -0.24 0.03 -0.03 -0.00 19 8 0.02 -0.00 0.08 0.06 0.01 0.07 -0.03 -0.01 0.02 20 7 0.04 0.01 0.08 0.05 0.06 0.10 0.02 -0.04 -0.01 21 1 0.00 -0.01 0.05 -0.05 0.08 -0.01 0.06 -0.09 0.04 22 6 -0.07 -0.03 -0.06 -0.06 -0.04 -0.10 -0.02 0.01 0.01 23 7 -0.00 0.02 0.01 0.03 -0.03 0.01 -0.04 0.06 0.01 24 1 -0.01 0.00 -0.01 -0.04 -0.02 -0.00 -0.02 0.06 0.01 25 1 -0.01 0.05 0.01 0.01 -0.07 -0.02 -0.03 0.10 0.03 26 7 0.07 0.04 0.06 0.10 0.03 0.08 0.00 -0.03 0.01 27 6 -0.12 -0.06 -0.20 -0.23 -0.11 -0.18 0.07 -0.01 -0.07 28 6 -0.05 -0.05 0.08 0.05 0.03 -0.06 0.11 -0.13 0.02 29 1 -0.03 0.02 0.19 0.05 -0.04 -0.15 0.24 -0.27 -0.09 30 6 -0.04 0.08 0.04 0.02 -0.08 -0.04 -0.13 -0.06 -0.13 31 1 -0.11 0.15 -0.01 0.06 -0.15 -0.01 -0.29 -0.02 -0.21 32 1 0.07 0.03 0.05 -0.09 -0.04 -0.06 0.11 -0.07 0.06 33 8 0.06 0.02 -0.08 -0.04 -0.02 0.09 0.08 -0.00 0.18 34 78 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 35 7 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 36 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 37 7 0.00 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 38 1 -0.00 0.01 -0.00 -0.07 0.07 -0.03 0.01 -0.02 0.03 39 1 0.01 -0.01 0.01 -0.05 0.03 -0.04 0.03 -0.04 0.02 40 1 -0.01 0.01 -0.00 0.08 -0.14 -0.04 -0.05 0.07 0.03 41 1 0.04 0.01 0.03 0.03 0.02 0.03 0.04 0.00 0.01 42 1 0.02 -0.00 0.02 0.03 0.01 0.02 -0.00 -0.01 0.01 43 1 -0.06 -0.02 0.01 -0.07 -0.02 0.01 -0.04 -0.02 0.01 44 1 -0.03 -0.01 -0.04 0.04 0.01 0.03 0.02 0.00 0.02 45 1 0.02 0.05 0.02 -0.02 -0.04 -0.01 -0.03 -0.01 -0.00 46 1 0.03 0.02 0.01 -0.02 -0.03 -0.01 0.00 -0.02 0.01 47 15 -0.02 0.02 0.04 0.02 -0.03 -0.05 0.01 -0.03 -0.08 48 8 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.00 49 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.02 50 8 0.02 -0.03 -0.01 -0.03 0.03 0.02 -0.02 0.03 0.02 51 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 0.01 0.00 52 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.02 0.01 0.00 53 1 -0.05 -0.04 0.00 0.06 0.05 -0.01 0.05 0.04 -0.01 54 1 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 55 8 -0.03 -0.00 0.02 0.02 -0.00 -0.02 -0.01 -0.01 -0.00 56 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 57 1 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 -0.04 -0.00 0.00 0.03 -0.00 0.01 -0.02 59 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 806.6301 852.3626 855.6102 Red. masses -- 1.1630 2.8859 1.1936 Frc consts -- 0.4458 1.2353 0.5148 IR Inten -- 4.8617 52.2644 28.5419 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 3 8 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.08 0.05 0.00 0.01 0.00 5 6 -0.01 0.00 0.00 -0.06 -0.00 -0.14 -0.01 0.00 -0.01 6 1 -0.00 0.00 0.00 0.42 -0.35 -0.08 0.03 -0.02 -0.01 7 1 -0.01 0.01 0.01 -0.16 0.41 0.27 -0.02 0.04 0.02 8 6 -0.00 -0.00 -0.00 -0.18 -0.08 -0.12 -0.02 -0.01 -0.01 9 1 0.00 -0.01 -0.00 -0.08 -0.08 -0.04 -0.01 -0.01 -0.00 10 8 0.00 -0.00 -0.00 0.16 0.04 0.07 0.02 0.00 0.00 11 6 0.00 -0.01 0.00 0.09 -0.07 0.02 0.01 -0.01 0.01 12 1 0.00 -0.00 0.00 0.12 -0.19 -0.14 0.02 -0.02 0.00 13 7 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 -0.00 14 6 0.00 0.01 -0.00 -0.02 0.02 -0.02 0.00 0.01 -0.01 15 1 0.02 0.01 0.01 0.06 0.09 0.03 0.00 0.01 -0.00 16 7 -0.01 -0.00 -0.02 0.02 -0.01 -0.01 -0.00 0.02 -0.01 17 6 0.01 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 19 8 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 20 7 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 21 1 0.00 0.00 -0.00 -0.01 0.03 -0.01 0.02 -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 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 24 1 -0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 25 1 -0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 26 7 0.00 -0.01 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.01 27 6 -0.01 -0.01 -0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.03 0.07 0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 0.01 0.03 0.17 -0.00 0.01 0.01 30 6 0.00 -0.00 0.00 -0.07 0.05 0.01 -0.01 0.00 0.00 31 1 0.01 -0.00 0.00 -0.20 0.19 -0.09 -0.01 0.02 -0.01 32 1 -0.01 -0.00 -0.01 -0.08 -0.02 -0.10 -0.02 -0.01 -0.03 33 8 -0.00 -0.00 0.00 0.03 0.01 0.04 0.00 0.00 0.00 34 78 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 7 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 36 7 -0.03 0.01 0.04 -0.01 0.01 0.00 0.05 -0.07 -0.03 37 7 -0.05 -0.04 -0.06 -0.00 0.01 0.01 0.01 -0.02 -0.04 38 1 0.38 -0.40 0.10 0.01 0.01 -0.03 0.02 -0.06 0.11 39 1 0.14 0.03 0.13 -0.03 0.05 -0.02 0.13 -0.16 0.07 40 1 -0.26 0.56 0.15 0.05 -0.06 -0.03 -0.21 0.29 0.12 41 1 0.05 -0.07 -0.10 0.09 -0.02 -0.02 -0.50 0.11 0.09 42 1 -0.26 -0.08 -0.09 -0.09 -0.05 -0.01 0.53 0.25 0.06 43 1 0.32 -0.00 -0.07 0.05 -0.02 -0.01 -0.30 0.13 0.07 44 1 -0.09 -0.00 -0.02 -0.01 0.00 0.01 0.05 -0.00 -0.05 45 1 0.07 0.06 0.01 -0.05 -0.00 0.01 0.11 0.02 -0.02 46 1 0.03 0.05 0.00 0.05 0.02 0.02 -0.12 -0.07 -0.05 47 15 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 48 8 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 49 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 50 8 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 54 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 8 -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 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 59 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 873.8755 886.5364 893.0011 Red. masses -- 2.7656 3.7541 1.2139 Frc consts -- 1.2443 1.7384 0.5703 IR Inten -- 33.5477 26.7031 24.7916 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.03 0.00 0.01 0.02 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 3 8 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 4 8 -0.01 -0.12 0.01 -0.01 -0.09 0.01 -0.00 -0.01 0.00 5 6 0.02 -0.06 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.01 6 1 0.02 -0.18 0.01 0.01 -0.12 0.01 0.01 -0.03 -0.00 7 1 0.00 -0.18 0.02 -0.01 -0.13 0.03 -0.00 -0.01 0.01 8 6 0.03 0.15 -0.11 0.04 0.12 -0.07 0.00 0.01 -0.01 9 1 -0.02 0.21 -0.10 -0.01 0.17 -0.06 -0.01 0.02 -0.01 10 8 0.01 -0.06 -0.06 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 11 6 0.02 -0.02 0.05 0.01 0.06 -0.07 0.00 0.01 -0.02 12 1 0.08 0.05 0.06 -0.05 -0.04 -0.12 -0.01 -0.01 -0.02 13 7 0.03 0.04 -0.04 -0.07 -0.05 0.06 -0.01 -0.01 0.01 14 6 -0.02 0.05 0.02 0.05 -0.09 0.00 0.01 -0.01 0.00 15 1 -0.12 -0.03 -0.02 0.06 -0.01 -0.07 0.00 -0.01 -0.02 16 7 -0.05 0.07 0.01 0.09 -0.16 -0.01 0.01 -0.03 -0.00 17 6 -0.01 0.03 -0.00 0.02 -0.08 0.01 0.00 -0.01 0.00 18 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.00 19 8 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.01 0.00 -0.00 20 7 0.04 -0.01 -0.04 -0.08 0.03 0.06 -0.01 0.00 0.01 21 1 0.06 -0.03 -0.02 -0.11 0.07 0.02 -0.02 0.01 0.00 22 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.00 -0.00 0.00 23 7 -0.02 0.04 0.00 0.05 -0.09 -0.01 0.01 -0.01 -0.00 24 1 -0.06 0.10 0.06 0.13 -0.20 -0.12 0.02 -0.04 -0.02 25 1 -0.01 -0.01 0.02 0.03 0.03 -0.05 0.00 0.01 -0.01 26 7 0.01 -0.12 0.04 -0.03 0.23 -0.08 -0.00 0.04 -0.01 27 6 0.03 -0.03 -0.02 -0.07 0.05 0.05 -0.01 0.01 0.01 28 6 -0.05 -0.00 0.10 -0.03 -0.03 0.06 0.00 -0.00 0.01 29 1 0.11 -0.21 -0.07 0.08 -0.17 -0.05 0.01 -0.02 -0.00 30 6 -0.08 0.04 0.12 0.01 0.07 0.07 0.00 0.01 0.01 31 1 -0.18 0.62 -0.11 -0.12 0.29 -0.05 -0.02 0.03 -0.01 32 1 0.17 -0.30 -0.25 0.34 -0.10 0.08 0.05 -0.01 0.02 33 8 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.00 -0.00 0.01 34 78 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 35 7 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.06 0.07 36 7 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.00 -0.01 0.02 37 7 0.01 -0.00 0.01 -0.04 0.00 -0.01 0.02 0.00 0.00 38 1 -0.05 0.04 0.00 0.21 -0.19 -0.02 -0.14 0.13 -0.01 39 1 -0.00 -0.02 -0.01 -0.01 0.13 0.02 -0.00 -0.07 -0.02 40 1 0.00 -0.04 0.00 0.01 0.12 -0.00 0.02 -0.10 -0.01 41 1 0.06 -0.01 -0.01 -0.13 0.04 0.04 -0.08 -0.02 -0.04 42 1 -0.06 -0.03 -0.01 0.18 0.08 0.03 -0.05 -0.00 -0.04 43 1 0.03 -0.02 -0.01 -0.12 0.04 0.02 0.15 0.03 -0.02 44 1 -0.01 0.00 -0.01 0.16 0.01 0.11 -0.38 -0.02 -0.28 45 1 0.03 0.01 -0.00 -0.27 -0.16 -0.00 0.68 0.39 -0.01 46 1 -0.02 -0.01 -0.01 0.05 -0.05 0.05 -0.17 0.09 -0.14 47 15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 48 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 49 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 50 8 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 -0.01 -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 1 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 54 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 8 0.00 0.01 -0.01 -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 0.00 57 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 916.0162 958.2346 973.3667 Red. masses -- 1.1901 2.4436 1.3637 Frc consts -- 0.5884 1.3220 0.7613 IR Inten -- 50.0100 24.2491 47.8144 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.05 0.01 5 6 0.00 0.00 -0.00 0.02 -0.02 0.03 0.01 -0.00 -0.03 6 1 -0.00 0.00 -0.00 -0.09 0.04 0.02 0.05 -0.07 -0.01 7 1 0.00 -0.00 -0.00 0.06 -0.08 -0.09 -0.01 -0.05 0.05 8 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.05 -0.00 9 1 -0.00 -0.01 -0.00 -0.10 -0.05 -0.16 -0.01 0.12 0.06 10 8 -0.00 0.00 0.00 -0.08 0.05 0.05 -0.01 0.00 0.01 11 6 0.00 -0.00 0.00 0.23 0.00 0.04 0.01 -0.00 0.00 12 1 0.01 0.01 0.02 0.34 0.36 0.33 0.00 0.02 0.04 13 7 0.01 0.00 -0.01 0.00 0.02 -0.01 0.01 0.01 0.03 14 6 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.08 -0.05 -0.10 15 1 -0.03 -0.01 0.01 -0.07 0.01 -0.04 0.65 0.28 0.64 16 7 -0.01 0.01 0.00 0.02 -0.07 0.02 0.01 0.03 0.01 17 6 -0.01 0.01 -0.00 0.02 -0.03 0.00 0.00 0.00 0.01 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 7 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 21 1 0.01 -0.01 -0.00 -0.03 0.01 0.02 0.01 0.00 -0.01 22 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 7 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 24 1 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 25 1 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 26 7 0.00 -0.02 0.01 0.00 0.04 -0.02 -0.00 -0.00 0.01 27 6 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 0.10 0.02 -0.01 0.01 0.02 29 1 -0.00 0.01 0.00 -0.02 0.05 -0.03 -0.02 0.06 0.07 30 6 -0.00 -0.01 -0.00 -0.07 -0.14 -0.08 0.02 -0.02 -0.04 31 1 -0.00 -0.01 -0.00 -0.46 0.03 -0.32 -0.04 -0.12 -0.03 32 1 -0.02 -0.00 -0.01 -0.24 -0.13 -0.22 -0.01 0.03 0.05 33 8 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 34 78 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 35 7 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 7 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 7 -0.08 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.43 -0.32 -0.22 -0.01 0.01 0.01 0.00 0.00 -0.01 39 1 -0.20 0.52 -0.05 0.01 -0.02 0.01 -0.01 0.01 -0.00 40 1 0.34 -0.17 -0.18 -0.02 0.02 0.01 0.01 -0.01 -0.00 41 1 -0.23 0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 0.18 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.03 0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 44 1 -0.14 -0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 0.08 0.09 0.02 -0.01 -0.01 0.00 0.02 0.01 -0.01 46 1 0.08 0.09 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 47 15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 48 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 49 8 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 8 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 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 54 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 59 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 985.3389 994.2863 1029.4609 Red. masses -- 1.9107 1.3121 3.2431 Frc consts -- 1.0930 0.7643 2.0250 IR Inten -- 53.7258 97.0657 8.2583 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.02 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.01 2 8 -0.02 0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 3 8 -0.01 0.01 -0.03 -0.01 0.03 -0.04 0.00 -0.01 0.02 4 8 0.05 0.09 -0.07 -0.01 -0.03 0.02 -0.00 -0.02 0.02 5 6 -0.05 0.00 0.12 0.01 -0.01 -0.04 -0.04 0.03 -0.05 6 1 -0.20 0.20 0.08 0.08 -0.08 -0.02 0.16 -0.04 -0.05 7 1 0.01 0.04 -0.10 -0.01 -0.01 0.04 -0.09 0.10 0.13 8 6 0.02 -0.10 -0.02 -0.00 0.04 0.01 0.04 -0.00 0.02 9 1 0.09 -0.36 -0.25 -0.03 0.13 0.08 0.14 0.06 0.20 10 8 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.05 -0.05 11 6 -0.00 0.04 0.00 0.01 -0.02 -0.01 -0.05 0.04 0.06 12 1 0.00 -0.01 -0.06 -0.01 -0.02 0.02 0.02 0.13 0.07 13 7 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.09 -0.02 14 6 -0.03 -0.02 -0.04 0.02 0.00 0.00 -0.11 0.06 0.06 15 1 0.26 0.11 0.25 -0.07 -0.05 -0.09 -0.04 0.18 0.08 16 7 0.01 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.13 0.06 17 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.07 -0.05 -0.04 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.04 19 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 20 7 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.12 -0.10 0.15 21 1 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.09 -0.38 0.23 22 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.04 23 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.09 -0.02 24 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.23 0.32 0.17 25 1 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.26 -0.03 26 7 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.09 0.02 -0.10 27 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.07 0.00 -0.08 28 6 0.03 -0.04 -0.04 -0.01 0.02 0.02 0.01 -0.03 -0.01 29 1 0.15 -0.17 -0.13 -0.04 0.05 0.04 -0.03 0.04 0.05 30 6 -0.08 0.05 0.08 0.03 -0.01 -0.02 -0.03 0.01 -0.01 31 1 -0.04 0.37 -0.01 0.01 -0.12 -0.00 0.19 -0.03 0.11 32 1 0.09 -0.16 -0.13 -0.00 0.05 0.06 -0.23 0.05 -0.12 33 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 34 78 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 35 7 0.01 -0.03 -0.03 0.03 -0.06 -0.05 0.01 -0.01 -0.01 36 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 7 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 38 1 -0.05 0.03 0.02 -0.11 0.07 0.06 -0.03 0.02 0.02 39 1 0.01 -0.04 0.01 0.03 -0.07 0.01 0.02 -0.02 -0.00 40 1 -0.02 0.01 0.01 -0.06 0.04 0.04 -0.03 0.02 0.02 41 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.01 0.00 42 1 0.04 0.01 0.01 0.06 0.01 0.02 0.02 0.01 0.00 43 1 -0.05 0.00 0.01 -0.09 0.00 0.01 -0.02 0.00 0.00 44 1 -0.25 -0.01 0.06 -0.49 -0.02 0.12 -0.12 -0.01 0.03 45 1 -0.08 0.06 0.05 -0.21 0.10 0.11 -0.04 0.03 0.02 46 1 0.29 0.20 0.09 0.58 0.41 0.17 0.12 0.09 0.03 47 15 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 48 8 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 49 8 0.01 0.01 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 50 8 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 54 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 8 -0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.00 0.01 -0.01 56 6 -0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.00 0.01 57 1 -0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 0.01 58 1 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 59 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 88 89 90 A A A Frequencies -- 1035.8319 1048.4782 1054.2767 Red. masses -- 2.4766 4.3374 7.5432 Frc consts -- 1.5656 2.8093 4.9399 IR Inten -- 28.9628 81.3839 102.2328 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.00 0.04 -0.06 0.04 -0.06 0.06 -0.05 2 8 0.01 -0.00 -0.00 -0.06 0.02 0.07 0.08 -0.03 -0.09 3 8 0.00 -0.01 0.01 -0.01 0.06 -0.14 0.01 -0.09 0.17 4 8 0.01 -0.01 0.02 0.08 0.08 -0.04 0.04 0.04 -0.01 5 6 -0.10 0.05 -0.06 -0.19 -0.07 -0.01 -0.13 -0.01 -0.05 6 1 0.24 -0.04 -0.05 0.35 -0.20 -0.02 0.31 -0.12 -0.05 7 1 -0.17 0.17 0.24 -0.26 0.17 0.35 -0.21 0.15 0.30 8 6 0.12 -0.02 0.01 0.22 0.03 0.00 0.19 -0.03 0.05 9 1 0.33 0.01 0.27 0.25 -0.03 -0.01 0.18 -0.14 -0.07 10 8 0.01 -0.10 -0.07 -0.12 0.02 0.03 -0.13 0.04 0.02 11 6 -0.00 0.14 0.12 0.04 -0.11 -0.05 0.06 -0.10 -0.07 12 1 0.09 0.36 0.27 -0.11 -0.11 0.10 -0.13 -0.19 0.03 13 7 0.01 0.01 -0.03 -0.04 -0.05 0.03 -0.03 -0.07 0.04 14 6 0.04 -0.05 -0.00 0.02 0.03 -0.01 0.03 0.02 -0.03 15 1 -0.01 -0.13 -0.01 -0.03 0.04 -0.10 0.03 0.05 -0.05 16 7 -0.00 -0.01 0.00 -0.01 0.06 -0.03 -0.01 0.08 -0.04 17 6 -0.02 -0.00 0.02 -0.01 0.03 -0.01 -0.02 0.03 0.00 18 6 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.00 19 8 0.01 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.01 20 7 0.05 0.06 -0.06 -0.02 -0.06 0.04 0.00 -0.05 0.02 21 1 0.03 0.20 -0.11 0.00 -0.18 0.08 0.02 -0.13 0.05 22 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.01 0.01 -0.01 23 7 -0.00 -0.04 0.01 0.00 0.03 -0.01 -0.00 0.02 -0.01 24 1 0.13 -0.18 -0.10 -0.09 0.13 0.07 -0.04 0.06 0.03 25 1 -0.01 0.15 0.01 0.01 -0.11 -0.00 0.00 -0.04 -0.00 26 7 -0.04 0.01 0.03 0.02 -0.01 -0.02 0.01 -0.00 -0.01 27 6 -0.02 0.01 0.02 -0.00 -0.02 0.01 -0.01 -0.02 0.03 28 6 0.02 -0.08 -0.00 -0.06 0.01 0.07 0.06 0.03 0.08 29 1 -0.03 -0.00 0.07 -0.07 0.02 0.06 0.01 -0.07 -0.10 30 6 -0.08 0.04 -0.06 0.06 0.04 0.01 0.03 0.05 0.04 31 1 -0.07 -0.05 -0.03 -0.15 -0.04 -0.06 -0.17 0.11 -0.07 32 1 -0.32 0.15 -0.09 0.17 0.07 0.17 0.19 0.02 0.13 33 8 0.01 0.01 -0.00 -0.01 -0.00 -0.04 -0.06 -0.00 -0.07 34 78 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 35 7 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.02 -0.00 36 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 37 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 38 1 -0.01 0.00 0.00 0.05 -0.03 -0.04 -0.02 0.01 0.02 39 1 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.02 0.01 -0.02 40 1 -0.01 0.00 0.00 0.05 -0.03 -0.03 -0.04 0.02 0.03 41 1 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 42 1 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 43 1 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 44 1 -0.03 -0.00 0.01 0.16 0.02 -0.05 -0.02 -0.04 0.04 45 1 0.00 0.01 0.00 0.07 0.01 -0.02 -0.10 -0.10 -0.01 46 1 0.02 0.02 0.01 -0.13 -0.08 -0.03 -0.02 -0.05 -0.00 47 15 0.00 0.00 -0.00 0.02 0.06 -0.02 -0.04 -0.16 0.07 48 8 0.00 -0.00 -0.00 0.07 -0.02 0.03 -0.18 0.05 -0.06 49 8 -0.00 -0.00 0.00 -0.11 -0.08 0.03 0.27 0.21 -0.07 50 8 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.04 0.01 51 6 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.01 0.00 52 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.02 0.01 53 1 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 0.09 0.07 0.00 54 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 55 8 0.00 -0.00 0.00 0.00 -0.01 0.03 0.04 -0.02 0.09 56 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.01 0.03 -0.09 57 1 0.00 -0.00 0.00 -0.01 0.01 -0.04 -0.01 -0.00 -0.05 58 1 0.00 -0.00 0.01 -0.01 0.01 -0.04 -0.01 -0.01 0.04 59 1 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.02 0.02 -0.03 91 92 93 A A A Frequencies -- 1067.2795 1069.0199 1078.0180 Red. masses -- 3.2439 7.5887 5.4462 Frc consts -- 2.1771 5.1096 3.7290 IR Inten -- 19.4174 359.3461 114.5002 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 -0.00 -0.12 0.12 -0.09 -0.00 -0.02 0.00 2 8 0.01 -0.00 -0.01 0.15 -0.05 -0.17 -0.02 0.01 0.03 3 8 -0.00 -0.01 0.00 0.01 -0.16 0.32 -0.01 0.03 -0.06 4 8 0.04 0.06 -0.02 0.03 -0.00 -0.02 0.00 0.02 -0.01 5 6 -0.07 -0.08 -0.04 -0.03 -0.02 0.04 0.02 -0.06 0.01 6 1 0.21 -0.19 -0.04 -0.05 -0.03 0.05 -0.04 -0.11 0.02 7 1 -0.12 0.05 0.17 -0.02 -0.09 0.01 0.03 -0.07 -0.06 8 6 0.03 0.03 0.02 0.03 0.01 -0.04 -0.11 0.04 -0.03 9 1 0.07 -0.04 -0.02 0.03 -0.08 -0.15 -0.01 0.06 0.08 10 8 0.02 -0.01 0.02 -0.02 0.02 0.02 0.13 -0.08 -0.03 11 6 -0.10 -0.00 -0.10 0.01 -0.03 -0.00 -0.06 0.18 0.02 12 1 0.00 0.11 -0.10 -0.03 -0.06 0.02 0.11 0.38 0.05 13 7 0.06 0.08 -0.03 -0.01 -0.02 0.01 -0.02 -0.04 0.05 14 6 -0.06 0.01 0.03 0.01 -0.00 -0.00 0.10 -0.08 -0.05 15 1 -0.01 0.07 0.05 -0.01 -0.02 0.00 0.00 -0.27 -0.05 16 7 0.02 -0.12 0.05 0.00 0.03 -0.02 -0.04 0.12 -0.03 17 6 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.07 0.00 0.05 18 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.03 0.05 0.00 19 8 -0.01 -0.04 0.02 0.00 0.01 -0.00 0.02 0.05 -0.03 20 7 0.01 0.12 -0.05 -0.00 -0.01 0.01 0.01 -0.15 0.05 21 1 -0.03 0.34 -0.13 -0.00 -0.03 0.01 0.06 -0.40 0.14 22 6 -0.02 -0.02 0.03 0.00 0.00 -0.00 0.02 0.02 -0.03 23 7 -0.01 -0.05 0.02 0.00 0.00 -0.00 -0.00 0.05 -0.01 24 1 0.12 -0.17 -0.08 -0.02 0.03 0.02 -0.08 0.11 0.04 25 1 -0.01 0.14 0.02 0.00 -0.03 -0.00 -0.00 -0.06 -0.02 26 7 -0.03 -0.02 0.04 0.00 0.00 -0.00 0.04 0.05 -0.06 27 6 0.05 0.04 -0.07 -0.01 -0.01 0.02 -0.07 -0.07 0.10 28 6 -0.07 0.18 0.01 -0.05 -0.01 0.02 -0.06 0.11 -0.00 29 1 -0.09 0.20 0.03 0.01 -0.01 0.06 -0.08 0.17 0.07 30 6 0.03 -0.15 0.09 0.03 0.01 -0.02 -0.01 -0.14 -0.02 31 1 0.46 0.07 0.21 -0.17 -0.05 -0.09 0.13 -0.06 0.01 32 1 0.08 -0.32 -0.17 0.14 0.03 0.12 -0.01 -0.18 -0.09 33 8 0.01 -0.02 -0.01 0.01 -0.00 0.02 0.03 -0.01 0.01 34 78 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 35 7 0.00 -0.00 -0.00 0.02 -0.04 -0.02 -0.00 0.00 0.00 36 7 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 37 7 0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.01 38 1 -0.01 0.01 0.01 -0.14 0.09 0.06 0.00 -0.00 -0.00 39 1 0.01 -0.01 0.00 0.05 0.02 -0.05 -0.01 0.01 -0.00 40 1 -0.01 0.01 0.01 -0.09 0.05 0.06 0.01 -0.01 -0.00 41 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.02 -0.00 -0.00 42 1 0.01 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 43 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 44 1 -0.02 -0.00 0.00 -0.42 0.03 0.11 0.02 -0.00 -0.00 45 1 -0.01 -0.00 0.00 0.04 0.13 0.04 -0.02 -0.02 0.00 46 1 0.03 0.02 0.01 0.35 0.26 0.09 -0.01 -0.00 -0.00 47 15 -0.00 0.00 0.01 0.03 0.13 -0.06 -0.00 -0.01 0.01 48 8 -0.01 0.00 -0.00 0.15 -0.04 0.05 -0.02 0.01 -0.01 49 8 0.00 0.00 -0.00 -0.21 -0.17 0.06 0.02 0.01 -0.01 50 8 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.02 0.03 0.00 51 6 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.02 0.00 52 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 53 1 -0.00 -0.00 0.00 -0.07 -0.05 -0.00 0.01 -0.00 0.00 54 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.00 55 8 0.02 -0.01 0.06 0.07 -0.03 0.11 0.10 -0.05 0.21 56 6 -0.01 0.02 -0.06 -0.01 0.03 -0.11 -0.05 0.07 -0.23 57 1 -0.01 0.00 -0.05 -0.00 -0.00 -0.06 -0.04 0.02 -0.17 58 1 -0.01 -0.00 0.00 -0.01 -0.02 0.09 -0.05 -0.01 -0.00 59 1 -0.01 0.01 -0.03 -0.03 0.03 -0.03 -0.06 0.06 -0.14 94 95 96 A A A Frequencies -- 1080.9567 1093.1194 1109.5540 Red. masses -- 5.0730 9.0528 2.2126 Frc consts -- 3.4925 6.3734 1.6049 IR Inten -- 61.5796 252.6670 9.0285 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.04 0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.02 0.04 -0.08 0.00 -0.01 0.01 -0.00 0.01 -0.01 4 8 -0.01 -0.04 -0.01 0.01 0.01 -0.01 -0.01 -0.03 0.02 5 6 0.04 -0.01 0.05 -0.02 -0.01 0.00 0.01 0.02 -0.02 6 1 -0.14 0.01 0.05 0.03 -0.00 -0.00 0.03 0.04 -0.03 7 1 0.08 -0.11 -0.12 -0.03 0.01 0.04 0.00 0.02 0.01 8 6 -0.05 0.05 -0.01 0.03 -0.00 -0.00 0.01 -0.01 0.03 9 1 -0.14 0.25 0.14 0.06 -0.00 0.03 -0.05 0.04 0.03 10 8 -0.03 0.03 0.00 -0.01 0.00 0.01 -0.03 0.02 0.01 11 6 0.04 -0.10 0.07 0.01 -0.02 0.00 0.02 -0.04 -0.02 12 1 -0.06 -0.26 0.01 -0.00 0.00 0.04 0.00 -0.09 -0.05 13 7 0.01 0.04 -0.05 -0.00 0.00 -0.00 0.04 0.01 -0.04 14 6 -0.08 0.05 0.05 -0.01 0.00 0.00 -0.03 0.08 -0.01 15 1 -0.07 0.14 -0.00 0.01 0.03 0.02 -0.02 0.10 0.00 16 7 0.03 -0.10 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.01 17 6 0.05 -0.00 -0.05 0.01 0.00 -0.01 -0.03 -0.06 0.06 18 6 0.03 -0.05 -0.01 0.00 -0.01 -0.00 -0.07 0.08 0.03 19 8 -0.02 -0.03 0.02 -0.00 -0.00 0.00 0.02 0.02 -0.02 20 7 -0.02 0.10 -0.02 -0.00 0.01 -0.00 0.02 -0.07 -0.00 21 1 -0.06 0.25 -0.08 -0.01 0.02 -0.01 0.05 -0.03 0.02 22 6 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.03 0.02 23 7 0.01 -0.03 -0.00 0.01 -0.00 -0.00 -0.11 0.02 0.08 24 1 0.00 -0.02 0.01 -0.01 0.01 0.01 0.28 -0.37 -0.27 25 1 0.01 -0.05 0.00 0.00 -0.04 -0.01 -0.14 0.71 0.06 26 7 -0.02 -0.04 0.04 -0.00 -0.01 0.01 0.09 0.03 -0.10 27 6 0.04 0.06 -0.07 0.00 0.01 -0.01 0.05 -0.09 -0.01 28 6 0.05 -0.17 -0.00 -0.05 -0.00 -0.02 0.03 -0.02 -0.02 29 1 0.04 -0.16 0.00 -0.03 -0.01 -0.02 0.03 -0.02 -0.02 30 6 0.01 0.14 -0.07 0.01 0.00 -0.01 -0.01 0.02 0.03 31 1 -0.20 -0.15 -0.07 -0.05 -0.01 -0.03 0.11 0.05 0.07 32 1 -0.13 0.33 0.15 0.06 0.01 0.05 -0.11 0.01 -0.09 33 8 0.00 0.02 0.01 0.04 0.00 -0.01 -0.01 -0.00 0.00 34 78 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 7 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 36 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 -0.01 0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 39 1 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 41 1 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 42 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.02 -0.00 0.01 0.05 -0.01 0.00 -0.00 0.00 0.00 45 1 -0.03 0.01 0.01 -0.03 -0.04 -0.01 -0.01 -0.00 0.00 46 1 0.02 0.01 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 47 15 -0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.01 -0.00 48 8 -0.01 0.00 -0.01 0.03 -0.00 0.00 0.01 -0.00 0.00 49 8 0.02 0.01 -0.01 -0.03 -0.06 0.00 -0.01 -0.01 0.00 50 8 0.01 0.02 0.00 0.31 0.44 0.02 0.01 0.01 0.00 51 6 -0.02 -0.01 0.00 -0.41 -0.37 0.02 -0.01 -0.01 0.00 52 1 -0.00 -0.01 0.00 -0.23 -0.33 0.03 -0.01 -0.01 -0.00 53 1 0.01 0.00 -0.00 0.09 -0.05 -0.04 -0.00 -0.00 -0.00 54 1 -0.01 -0.01 -0.00 -0.29 -0.30 -0.06 -0.01 -0.01 -0.00 55 8 0.11 -0.06 0.25 -0.02 0.01 -0.04 0.01 -0.00 0.02 56 6 -0.06 0.08 -0.27 0.01 -0.01 0.05 -0.00 0.01 -0.02 57 1 -0.05 0.03 -0.21 0.01 -0.00 0.04 -0.01 0.00 -0.02 58 1 -0.05 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 59 1 -0.08 0.07 -0.17 0.01 -0.01 0.03 -0.01 0.01 -0.02 97 98 99 A A A Frequencies -- 1121.3783 1156.2104 1188.7283 Red. masses -- 3.7293 1.8575 1.5072 Frc consts -- 2.7630 1.4630 1.2548 IR Inten -- 221.8443 8.5202 11.7590 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 3 8 -0.01 0.03 -0.04 -0.00 0.01 -0.02 0.00 -0.00 0.00 4 8 -0.10 -0.13 0.11 -0.04 -0.05 0.04 -0.01 -0.01 -0.00 5 6 0.08 0.18 -0.16 0.04 0.10 -0.04 0.00 0.03 0.01 6 1 0.20 0.30 -0.19 -0.01 0.17 -0.05 -0.05 0.02 0.02 7 1 0.01 0.23 0.06 0.04 0.17 -0.07 0.02 0.04 -0.05 8 6 0.07 -0.12 0.10 0.05 -0.08 -0.06 0.04 -0.02 -0.05 9 1 -0.04 -0.17 -0.07 0.14 -0.35 -0.31 0.06 -0.03 -0.04 10 8 -0.07 0.03 0.00 0.04 -0.01 0.00 -0.02 0.01 0.02 11 6 0.07 -0.02 -0.11 -0.09 0.02 0.06 0.02 -0.01 -0.00 12 1 0.14 -0.01 -0.17 -0.18 0.04 0.18 0.04 -0.03 -0.04 13 7 -0.00 -0.01 0.03 -0.02 0.01 0.00 0.01 0.00 -0.01 14 6 0.03 -0.03 -0.01 -0.02 0.01 0.02 0.00 0.00 -0.00 15 1 0.03 -0.10 0.04 -0.02 0.05 -0.02 0.00 0.00 0.00 16 7 -0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 17 6 -0.00 0.01 -0.00 0.01 0.01 -0.02 -0.00 -0.00 0.01 18 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 19 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 20 7 0.00 0.01 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 21 1 -0.00 -0.03 -0.00 -0.03 0.07 -0.01 0.02 -0.03 0.00 22 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 23 7 0.04 -0.01 -0.03 -0.03 0.00 0.02 0.01 0.00 -0.01 24 1 -0.09 0.14 0.10 0.05 -0.07 -0.05 -0.01 0.02 0.01 25 1 0.06 -0.26 -0.02 -0.04 0.15 0.01 0.01 -0.03 -0.00 26 7 -0.04 0.01 0.04 0.04 -0.02 -0.03 -0.01 0.01 0.01 27 6 -0.03 0.01 0.02 0.02 0.00 -0.02 -0.00 0.00 -0.00 28 6 0.07 0.05 -0.07 -0.06 0.07 0.06 -0.10 -0.03 -0.00 29 1 0.10 -0.03 -0.15 -0.02 0.02 0.02 -0.11 0.05 0.08 30 6 -0.06 -0.01 0.12 0.05 -0.03 -0.04 -0.02 0.00 -0.01 31 1 0.25 0.31 0.15 -0.40 -0.07 -0.23 0.15 -0.07 0.09 32 1 -0.12 -0.19 -0.28 0.44 -0.04 0.32 -0.02 -0.01 -0.02 33 8 -0.04 -0.02 -0.00 0.01 -0.00 -0.01 0.05 0.02 0.02 34 78 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.01 0.00 0.00 -0.01 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 1 -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 -0.01 0.00 0.00 0.00 -0.00 -0.00 42 1 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 45 1 -0.02 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 46 1 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 47 15 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 48 8 0.04 -0.01 0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.01 49 8 -0.04 -0.03 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 50 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.05 51 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.12 52 1 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.53 0.42 0.13 53 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.15 0.24 54 1 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.38 -0.38 0.19 55 8 0.03 -0.01 0.07 0.01 -0.00 0.01 0.00 -0.00 0.00 56 6 -0.01 0.02 -0.07 -0.00 0.01 -0.01 0.00 0.00 -0.00 57 1 -0.02 0.00 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 58 1 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 59 1 -0.04 0.02 -0.07 -0.01 0.00 -0.02 -0.00 0.00 -0.01 100 101 102 A A A Frequencies -- 1190.5871 1192.0170 1194.4380 Red. masses -- 2.5559 1.2641 4.8237 Frc consts -- 2.1346 1.0583 4.0547 IR Inten -- 16.0308 1.0395 55.9695 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 4 8 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 5 6 -0.01 -0.06 -0.03 0.00 0.00 -0.00 0.00 -0.01 -0.03 6 1 0.12 -0.04 -0.05 -0.00 0.01 -0.00 0.07 0.01 -0.04 7 1 -0.05 -0.09 0.11 0.00 0.00 -0.00 -0.01 0.00 0.04 8 6 -0.08 0.03 0.11 0.00 -0.00 -0.00 -0.03 0.00 0.05 9 1 -0.12 0.08 0.12 0.00 -0.00 -0.00 -0.05 -0.10 -0.10 10 8 0.03 -0.02 -0.04 -0.00 0.00 0.00 0.03 -0.01 -0.01 11 6 -0.04 0.03 0.00 0.00 -0.00 0.00 -0.11 -0.03 0.03 12 1 -0.08 0.06 0.08 0.00 -0.00 -0.00 -0.16 0.03 0.14 13 7 -0.04 -0.02 0.04 0.00 0.00 -0.00 0.11 0.05 -0.12 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.04 -0.02 15 1 -0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.03 0.16 -0.09 16 7 -0.01 0.04 -0.01 0.00 -0.00 -0.00 0.04 -0.16 0.05 17 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.04 -0.01 0.06 18 6 0.07 -0.07 -0.04 -0.00 0.00 0.00 -0.21 0.21 0.11 19 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 20 7 -0.04 0.05 0.02 0.00 -0.00 -0.00 0.13 -0.16 -0.06 21 1 -0.06 0.11 -0.00 0.00 -0.00 0.00 0.18 -0.31 0.01 22 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.02 0.04 -0.04 23 7 -0.02 -0.00 0.02 0.00 -0.00 -0.00 0.06 0.01 -0.06 24 1 0.04 -0.06 -0.03 -0.00 0.00 0.00 -0.11 0.19 0.10 25 1 -0.03 0.11 0.01 0.00 -0.00 -0.00 0.09 -0.31 -0.02 26 7 0.04 -0.02 -0.03 -0.00 0.00 0.00 -0.13 0.07 0.10 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 28 6 0.20 0.06 -0.00 -0.01 -0.00 0.00 0.14 0.05 0.05 29 1 0.23 -0.11 -0.19 -0.01 0.00 0.00 0.17 -0.08 -0.08 30 6 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.05 0.00 -0.00 31 1 -0.32 0.15 -0.19 0.01 -0.00 0.00 -0.35 0.05 -0.19 32 1 0.05 0.00 0.05 -0.00 -0.00 -0.00 0.14 0.04 0.15 33 8 -0.11 -0.03 -0.04 0.00 0.00 0.00 -0.09 -0.03 -0.05 34 78 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 37 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 40 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 41 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 -0.01 42 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 43 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 44 1 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 45 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 46 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 47 15 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 48 8 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.02 -0.01 0.01 49 8 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 50 8 0.02 -0.00 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 51 6 -0.03 0.02 -0.09 0.00 -0.00 0.00 -0.01 0.00 -0.02 52 1 0.38 0.27 0.09 -0.01 -0.00 -0.00 0.09 0.06 0.02 53 1 0.02 -0.09 0.17 -0.00 0.00 -0.00 0.01 -0.01 0.04 54 1 -0.30 -0.32 0.13 0.00 0.01 -0.00 -0.08 -0.09 0.03 55 8 -0.00 0.00 -0.00 -0.02 0.05 0.02 0.00 0.00 0.00 56 6 0.00 -0.01 0.00 0.05 -0.12 -0.04 0.00 0.00 -0.00 57 1 -0.00 0.02 -0.01 -0.16 0.34 -0.52 -0.00 0.00 -0.01 58 1 -0.01 0.02 -0.01 -0.12 0.26 0.02 0.00 -0.00 0.01 59 1 0.01 -0.00 0.04 0.06 -0.04 0.69 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 1210.6522 1211.0228 1215.5381 Red. masses -- 1.3782 1.3442 2.1539 Frc consts -- 1.1902 1.1615 1.8750 IR Inten -- 32.0225 5.5934 83.1436 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 5 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.04 0.05 6 1 -0.04 -0.03 0.02 -0.00 -0.01 0.00 -0.14 -0.14 0.11 7 1 0.02 0.02 -0.04 -0.00 -0.00 0.01 0.07 0.11 -0.17 8 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.04 0.00 -0.10 9 1 -0.01 -0.02 -0.07 0.00 0.01 0.01 -0.05 -0.10 -0.33 10 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.04 -0.05 12 1 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.02 0.02 -0.11 13 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.03 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 15 1 0.00 0.01 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.06 16 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 19 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 21 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 7 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 26 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 28 6 0.02 -0.01 0.04 0.00 0.00 -0.01 0.11 -0.03 0.20 29 1 -0.02 0.05 0.10 0.00 -0.00 -0.01 -0.08 0.21 0.41 30 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.02 0.02 31 1 0.05 -0.01 0.02 -0.01 0.00 -0.00 0.17 -0.03 0.08 32 1 -0.10 0.03 -0.04 0.01 -0.00 0.00 -0.50 0.15 -0.21 33 8 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.09 -0.02 -0.07 34 78 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 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 1 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 1 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 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 47 15 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 48 8 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 49 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 50 8 0.05 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.04 0.01 51 6 -0.08 0.10 0.04 0.01 -0.02 -0.01 0.02 -0.04 -0.02 52 1 0.03 -0.38 -0.03 -0.01 0.07 0.00 -0.01 0.13 0.01 53 1 0.55 0.45 -0.01 -0.10 -0.08 0.00 -0.18 -0.15 0.01 54 1 -0.16 -0.45 -0.14 0.03 0.08 0.02 0.03 0.13 0.05 55 8 -0.01 -0.00 0.00 -0.08 -0.03 -0.00 0.00 0.00 0.00 56 6 0.02 0.01 -0.00 0.13 0.05 -0.00 -0.00 -0.00 -0.00 57 1 -0.05 -0.01 -0.07 -0.30 -0.06 -0.37 0.01 0.00 0.01 58 1 0.02 -0.04 0.12 0.11 -0.22 0.70 -0.00 0.01 -0.02 59 1 -0.06 0.00 -0.04 -0.35 0.02 -0.22 0.01 -0.00 0.00 106 107 108 A A A Frequencies -- 1235.8180 1278.0781 1288.4854 Red. masses -- 3.5782 1.2696 2.1502 Frc consts -- 3.2198 1.2219 2.1032 IR Inten -- 84.1505 12.5065 62.7180 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 2 8 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.02 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 4 8 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.01 0.00 5 6 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.00 0.00 0.00 6 1 -0.01 0.00 -0.00 -0.18 -0.40 0.16 0.00 0.08 -0.02 7 1 -0.01 0.00 0.01 0.11 0.42 -0.28 -0.01 -0.09 0.04 8 6 -0.02 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.03 9 1 0.00 0.08 0.12 0.34 0.10 0.47 0.17 0.00 0.16 10 8 0.01 -0.02 -0.02 -0.02 -0.01 0.02 -0.02 0.03 0.01 11 6 0.07 0.08 -0.00 -0.01 -0.00 -0.04 -0.08 -0.08 -0.01 12 1 -0.00 -0.05 -0.06 -0.14 0.01 0.11 0.46 0.15 -0.36 13 7 -0.16 -0.08 0.17 0.02 -0.04 -0.00 -0.07 0.16 0.03 14 6 0.03 -0.05 0.00 -0.01 0.03 -0.00 0.06 -0.13 0.01 15 1 0.18 0.64 -0.48 -0.01 0.09 -0.03 0.02 -0.38 0.16 16 7 0.05 -0.11 -0.00 -0.00 0.01 0.00 0.02 -0.03 -0.01 17 6 -0.01 0.23 -0.09 0.00 -0.01 0.00 -0.00 0.02 -0.01 18 6 -0.07 0.07 0.04 0.00 -0.01 -0.00 -0.02 0.03 0.01 19 8 -0.02 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 7 0.05 -0.07 -0.02 -0.00 0.01 -0.00 0.01 -0.03 0.00 21 1 0.03 0.12 -0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.00 22 6 0.05 -0.04 -0.03 -0.01 0.00 0.00 0.02 -0.01 -0.02 23 7 -0.05 0.05 0.02 0.01 -0.00 -0.00 -0.02 0.02 0.01 24 1 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 25 1 -0.05 0.19 0.03 0.01 -0.02 -0.00 -0.03 0.09 0.00 26 7 0.02 -0.10 0.03 -0.01 0.01 0.00 0.02 -0.04 -0.01 27 6 0.07 0.06 -0.10 0.00 -0.01 0.00 0.01 0.02 -0.02 28 6 -0.00 0.01 -0.04 0.01 0.02 -0.07 -0.02 -0.02 -0.03 29 1 0.01 0.05 0.02 -0.04 0.12 0.04 -0.12 -0.00 -0.08 30 6 -0.04 -0.02 -0.00 0.04 -0.02 0.06 0.10 0.00 0.06 31 1 0.07 0.03 0.03 -0.23 0.16 -0.12 -0.37 0.11 -0.19 32 1 0.05 -0.07 -0.02 -0.04 -0.03 -0.04 -0.25 0.12 -0.07 33 8 0.01 -0.00 0.02 -0.00 0.00 0.01 0.01 0.02 0.01 34 78 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 7 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 39 1 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 41 1 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 44 1 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 45 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 46 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 47 15 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 48 8 0.00 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.01 49 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 50 8 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 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 54 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 55 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 58 1 -0.01 0.02 -0.04 -0.00 0.01 -0.00 0.01 -0.01 0.01 59 1 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 1295.9094 1304.7241 1307.5069 Red. masses -- 1.5746 7.5103 2.2196 Frc consts -- 1.5580 7.5326 2.2357 IR Inten -- 66.5850 241.4366 216.8927 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.01 -0.14 0.00 0.26 0.00 -0.00 -0.00 2 8 -0.01 0.00 0.01 0.25 -0.07 -0.30 -0.00 0.00 0.01 3 8 -0.00 -0.00 0.01 -0.00 0.08 -0.17 -0.00 -0.00 0.00 4 8 0.01 0.00 0.02 0.01 -0.02 -0.02 0.01 0.00 0.01 5 6 -0.01 -0.01 -0.01 0.00 0.02 -0.00 -0.01 0.01 0.01 6 1 0.09 0.46 -0.15 -0.01 -0.15 0.05 0.05 0.28 -0.07 7 1 -0.07 -0.32 0.20 0.01 0.04 -0.03 -0.04 -0.30 0.11 8 6 -0.02 -0.00 -0.03 -0.00 0.01 0.06 -0.01 -0.01 -0.07 9 1 -0.01 -0.02 -0.05 -0.13 -0.12 -0.22 0.25 0.09 0.31 10 8 0.03 -0.01 0.03 0.03 0.00 0.00 -0.04 0.01 0.00 11 6 -0.03 0.02 -0.07 -0.05 -0.05 -0.05 0.02 0.04 0.06 12 1 -0.24 0.11 0.26 0.14 0.32 0.16 -0.06 -0.38 -0.32 13 7 0.03 -0.08 0.01 -0.01 0.03 0.02 0.00 0.01 -0.02 14 6 -0.02 0.06 -0.01 0.02 -0.03 -0.00 -0.00 0.00 0.00 15 1 0.02 0.23 -0.10 0.04 -0.05 0.03 -0.04 -0.05 0.01 16 7 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 18 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 26 7 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 27 6 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 28 6 -0.06 -0.05 -0.04 -0.06 -0.03 -0.01 0.06 0.02 -0.05 29 1 -0.17 0.06 0.02 -0.00 -0.25 -0.27 -0.03 0.34 0.33 30 6 0.11 -0.02 0.07 0.06 0.03 0.02 -0.02 -0.05 0.02 31 1 -0.27 0.13 -0.14 -0.10 0.01 -0.04 -0.16 0.08 -0.09 32 1 -0.42 0.12 -0.19 -0.24 0.14 -0.08 0.17 -0.14 0.03 33 8 0.03 0.02 0.01 0.02 0.02 -0.00 -0.03 -0.01 -0.00 34 78 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 7 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 36 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 7 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.10 -0.07 -0.02 -0.01 0.01 -0.00 39 1 -0.00 0.01 -0.00 0.03 -0.18 0.10 -0.00 0.02 -0.01 40 1 -0.00 0.00 0.00 0.09 -0.09 -0.07 -0.00 0.01 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 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 0.15 0.01 -0.04 0.01 0.01 0.00 45 1 0.00 0.00 -0.00 0.09 0.04 -0.02 0.02 0.02 0.00 46 1 0.01 0.00 0.00 0.02 0.03 0.03 0.02 0.02 0.01 47 15 -0.01 -0.00 0.00 0.11 -0.00 0.03 0.12 0.00 0.02 48 8 0.00 -0.00 -0.00 -0.14 0.03 -0.05 -0.15 0.03 -0.05 49 8 0.01 0.01 -0.00 -0.05 -0.03 0.01 -0.06 -0.04 0.01 50 8 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 51 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 52 1 0.00 -0.00 0.00 0.03 0.03 0.01 0.03 0.04 0.01 53 1 0.01 0.01 0.00 0.04 0.00 0.02 0.04 -0.00 0.02 54 1 0.00 0.00 -0.00 0.01 0.05 0.01 0.01 0.05 0.02 55 8 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.00 56 6 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 57 1 -0.00 0.00 -0.00 0.10 0.02 0.09 -0.00 0.00 -0.00 58 1 0.00 0.00 -0.01 -0.06 0.04 0.10 0.00 -0.00 -0.00 59 1 -0.00 -0.00 -0.01 0.03 0.00 0.10 0.00 0.00 -0.00 112 113 114 A A A Frequencies -- 1313.6240 1351.7172 1353.6189 Red. masses -- 2.8989 1.3445 1.6368 Frc consts -- 2.9473 1.4474 1.7670 IR Inten -- 234.1167 13.3084 69.4449 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 0.00 -0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.07 0.02 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.02 0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.03 -0.01 -0.02 0.02 0.02 0.00 0.00 -0.00 6 1 -0.05 -0.28 0.06 -0.02 0.01 0.02 0.00 0.00 -0.00 7 1 0.06 0.39 -0.14 -0.03 -0.07 0.04 0.00 -0.01 -0.00 8 6 0.00 0.01 0.08 0.04 -0.03 -0.01 -0.00 0.00 -0.00 9 1 -0.19 -0.03 -0.16 -0.34 0.25 -0.08 0.02 -0.01 0.01 10 8 0.03 -0.00 0.00 0.03 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.03 -0.05 -0.07 -0.03 -0.07 -0.05 0.01 0.01 0.00 12 1 0.06 0.42 0.36 0.10 0.40 0.33 -0.12 -0.08 0.04 13 7 -0.01 -0.01 0.02 -0.00 0.02 0.01 0.00 -0.00 -0.01 14 6 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 15 1 0.02 0.03 0.01 -0.02 -0.05 0.00 -0.06 -0.17 0.14 16 7 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 17 6 0.00 0.02 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.01 18 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 19 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.05 -0.03 20 7 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.09 0.02 21 1 -0.00 0.04 -0.01 -0.01 0.05 -0.01 -0.11 0.79 -0.23 22 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.06 -0.15 0.01 23 7 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 0.08 -0.02 24 1 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.21 0.25 0.12 25 1 -0.00 0.02 0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.00 26 7 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.02 27 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 28 6 -0.05 -0.01 -0.01 0.05 -0.05 -0.08 -0.00 0.01 0.01 29 1 0.09 -0.30 -0.32 -0.15 0.41 0.41 -0.00 -0.02 -0.03 30 6 0.03 0.05 0.01 -0.06 0.03 0.02 0.00 -0.01 -0.00 31 1 0.02 0.00 0.02 -0.00 0.11 0.02 0.01 -0.01 0.01 32 1 -0.12 0.11 -0.04 0.31 -0.09 0.14 -0.03 -0.00 -0.02 33 8 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 34 78 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 36 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 37 7 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.05 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.01 0.08 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.00 40 1 -0.03 0.04 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.00 41 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.11 0.01 -0.03 42 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.13 -0.08 -0.04 43 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.11 -0.03 0.04 44 1 -0.03 0.02 0.03 0.01 -0.00 -0.01 0.01 0.00 -0.00 45 1 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 47 15 0.13 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 48 8 -0.17 0.03 -0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 49 8 -0.07 -0.04 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 50 8 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 51 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 52 1 0.03 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 1 0.05 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 1 0.01 0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 8 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 57 1 -0.03 -0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 0.02 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.01 59 1 -0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1362.3580 1365.3307 1372.6772 Red. masses -- 1.1988 1.3982 1.7162 Frc consts -- 1.3110 1.5356 1.9052 IR Inten -- 101.4193 13.2615 4.7801 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 4 8 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 5 6 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 6 1 -0.00 -0.04 0.01 0.01 0.21 -0.06 -0.01 -0.17 0.05 7 1 -0.00 0.03 -0.01 0.01 -0.16 0.02 -0.01 0.10 -0.01 8 6 0.01 -0.01 0.01 -0.06 0.02 -0.06 0.05 -0.01 0.05 9 1 -0.12 0.05 -0.05 0.49 -0.20 0.23 -0.31 0.11 -0.16 10 8 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.00 0.01 -0.02 11 6 0.02 0.02 0.01 -0.02 -0.07 -0.05 -0.04 0.01 0.07 12 1 -0.17 -0.12 0.05 0.28 0.35 0.09 0.28 -0.08 -0.39 13 7 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.05 -0.00 -0.04 14 6 -0.02 0.01 0.02 0.02 0.00 -0.02 0.07 -0.01 -0.06 15 1 -0.07 -0.20 0.16 0.06 0.19 -0.16 0.18 0.44 -0.39 16 7 0.02 0.01 -0.03 -0.03 -0.01 0.03 -0.09 -0.00 0.09 17 6 0.02 -0.01 -0.02 -0.02 0.00 0.01 -0.04 -0.03 0.05 18 6 -0.01 0.02 0.00 0.02 -0.03 -0.01 0.04 -0.06 -0.02 19 8 -0.01 -0.00 0.01 0.00 0.02 -0.01 0.01 0.03 -0.02 20 7 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 21 1 -0.01 0.09 -0.02 -0.02 0.13 -0.03 -0.03 0.17 -0.05 22 6 0.01 -0.01 -0.01 0.00 -0.03 0.01 -0.01 -0.04 0.03 23 7 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 24 1 -0.01 0.01 0.00 -0.04 0.05 0.02 -0.06 0.08 0.04 25 1 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.01 26 7 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 27 6 0.00 0.00 -0.00 -0.02 0.00 0.02 -0.01 -0.01 0.02 28 6 -0.01 -0.00 -0.01 0.03 0.01 0.05 -0.03 -0.01 -0.04 29 1 -0.06 0.03 -0.00 0.20 -0.12 0.00 -0.06 0.05 0.01 30 6 0.01 -0.01 0.01 -0.03 0.04 -0.03 0.03 -0.02 0.01 31 1 -0.03 0.02 -0.02 0.18 -0.06 0.10 -0.18 0.02 -0.10 32 1 -0.04 -0.01 -0.03 0.12 0.03 0.08 -0.02 0.00 -0.00 33 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 34 78 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 36 7 -0.09 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 -0.00 37 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 38 1 0.00 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.00 39 1 0.01 -0.04 0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 40 1 -0.00 -0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 41 1 0.43 -0.04 0.15 0.17 -0.01 0.07 0.10 -0.00 0.05 42 1 0.52 0.30 0.18 0.21 0.12 0.07 0.13 0.07 0.05 43 1 0.44 0.11 -0.15 0.18 0.05 -0.06 0.10 0.03 -0.04 44 1 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 0.00 45 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 47 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 48 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 49 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 8 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 55 8 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 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 58 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 59 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 118 119 120 A A A Frequencies -- 1403.2700 1407.8662 1411.3043 Red. masses -- 1.2297 6.2731 1.6267 Frc consts -- 1.4267 7.3258 1.9090 IR Inten -- 91.2140 115.9013 5.9829 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 2 8 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 3 8 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.02 5 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.04 -0.15 -0.02 6 1 0.01 -0.03 0.01 -0.01 0.09 -0.03 -0.04 0.41 -0.16 7 1 -0.00 -0.03 0.00 0.00 0.06 0.00 0.05 0.66 -0.05 8 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.14 0.05 9 1 0.02 -0.02 -0.01 0.05 -0.00 0.04 0.20 -0.28 -0.23 10 8 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 11 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.00 0.01 12 1 0.07 0.04 -0.04 0.10 0.10 0.03 0.01 -0.06 -0.04 13 7 -0.01 -0.01 0.01 -0.14 0.01 0.11 -0.00 0.02 -0.00 14 6 0.00 -0.00 0.00 0.06 -0.01 -0.03 0.01 -0.01 0.00 15 1 0.01 0.07 -0.05 0.07 0.15 -0.19 0.01 -0.02 0.01 16 7 -0.02 0.02 0.01 -0.19 0.19 0.09 0.00 -0.00 -0.00 17 6 0.04 -0.04 -0.01 0.30 -0.30 -0.13 -0.01 -0.00 0.01 18 6 -0.01 0.01 0.00 -0.07 0.09 0.02 0.00 -0.00 -0.00 19 8 -0.00 -0.01 0.00 -0.02 -0.05 0.03 0.00 0.00 -0.00 20 7 -0.00 -0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 -0.00 21 1 -0.00 0.03 -0.00 -0.03 0.16 -0.02 0.00 -0.00 -0.00 22 6 0.00 0.01 -0.01 0.05 0.09 -0.08 -0.00 -0.01 0.00 23 7 0.00 -0.00 -0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.00 24 1 0.01 -0.01 -0.00 0.10 -0.12 -0.06 -0.01 0.01 0.00 25 1 0.00 0.00 0.00 0.03 0.05 0.03 -0.00 -0.00 -0.00 26 7 -0.02 0.01 0.01 -0.13 0.09 0.08 0.00 -0.00 -0.00 27 6 0.02 -0.01 -0.02 0.19 -0.08 -0.15 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 -0.04 29 1 -0.02 0.01 -0.01 0.02 -0.02 -0.01 -0.19 0.23 0.20 30 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.01 31 1 -0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.04 -0.02 -0.00 32 1 0.02 0.00 0.01 0.07 0.01 0.04 0.05 -0.05 -0.02 33 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 34 78 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 7 -0.03 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 36 7 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 37 7 0.04 -0.09 0.02 -0.03 0.05 -0.00 0.00 -0.00 0.00 38 1 -0.34 0.25 -0.06 0.22 -0.16 0.02 -0.00 0.00 -0.00 39 1 -0.21 0.67 -0.23 0.12 -0.41 0.14 -0.00 0.01 -0.00 40 1 -0.15 0.36 0.16 0.12 -0.24 -0.11 -0.00 0.00 0.00 41 1 0.04 -0.00 0.01 -0.04 -0.00 -0.02 0.00 -0.00 0.00 42 1 0.02 0.01 0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 43 1 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 44 1 0.21 -0.02 -0.02 -0.12 0.01 0.01 0.02 -0.01 0.00 45 1 0.09 0.02 -0.03 -0.05 -0.01 0.02 0.02 0.00 -0.01 46 1 0.08 0.04 0.06 -0.04 -0.02 -0.03 0.02 0.01 0.02 47 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 49 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 8 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 8 -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 1 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.01 58 1 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 59 1 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 121 122 123 A A A Frequencies -- 1427.9682 1428.4086 1449.4813 Red. masses -- 2.6975 1.3990 4.0952 Frc consts -- 3.2407 1.6818 5.0693 IR Inten -- 72.4253 4.0685 10.7594 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 -0.01 -0.08 0.03 0.00 -0.01 0.00 6 1 -0.01 0.09 -0.03 -0.11 0.51 -0.11 -0.03 0.06 -0.01 7 1 -0.00 0.16 -0.01 -0.02 0.40 0.04 -0.00 0.03 0.02 8 6 0.03 -0.01 -0.00 0.05 -0.09 -0.09 -0.00 -0.01 -0.01 9 1 -0.12 0.11 -0.01 -0.29 0.50 0.27 -0.00 0.04 0.05 10 8 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 0.01 11 6 -0.07 0.02 0.04 -0.01 0.00 -0.00 0.06 -0.02 -0.02 12 1 0.61 0.23 -0.48 -0.04 -0.00 0.02 -0.54 -0.26 0.36 13 7 0.09 -0.14 -0.00 -0.01 0.01 0.00 0.02 0.14 -0.09 14 6 -0.10 0.09 0.05 0.01 -0.02 -0.00 0.13 -0.03 -0.12 15 1 -0.14 -0.01 0.17 0.02 0.01 -0.00 0.15 -0.12 -0.09 16 7 0.04 -0.01 -0.03 -0.00 0.00 -0.00 -0.11 -0.09 0.16 17 6 0.11 0.09 -0.14 -0.02 -0.01 0.02 0.09 0.10 -0.13 18 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.01 19 8 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.02 0.00 0.01 20 7 -0.01 -0.05 0.03 0.00 0.01 -0.01 -0.04 -0.08 0.06 21 1 -0.04 0.17 -0.02 0.01 -0.02 0.00 -0.07 0.21 -0.01 22 6 0.04 0.09 -0.07 -0.01 -0.02 0.01 0.09 0.14 -0.13 23 7 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.02 -0.05 0.03 24 1 0.08 -0.12 -0.07 -0.01 0.02 0.01 0.12 -0.20 -0.11 25 1 -0.00 0.09 0.01 0.00 -0.02 -0.00 -0.03 0.22 0.00 26 7 -0.02 -0.00 0.02 0.00 0.00 -0.00 0.01 -0.06 0.02 27 6 -0.08 -0.05 0.11 0.01 0.00 -0.02 -0.17 0.01 0.16 28 6 -0.00 0.01 0.00 -0.01 0.05 0.05 -0.00 0.01 0.00 29 1 0.02 0.01 0.02 0.21 -0.18 -0.10 0.04 -0.03 -0.01 30 6 0.02 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.00 0.01 31 1 -0.07 0.04 -0.06 0.08 0.02 0.01 0.03 -0.05 0.04 32 1 0.02 0.05 0.08 -0.04 0.06 0.05 -0.04 -0.05 -0.09 33 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 34 78 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 36 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 37 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 38 1 0.02 -0.02 0.01 -0.02 0.01 -0.01 -0.03 0.03 -0.02 39 1 0.02 -0.05 0.02 -0.01 0.04 -0.01 -0.03 0.08 -0.02 40 1 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.01 0.04 0.01 41 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 42 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 43 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 44 1 -0.01 0.00 0.00 0.03 0.00 0.01 0.02 -0.00 -0.00 45 1 -0.01 0.00 0.00 0.03 0.00 -0.01 0.02 -0.00 -0.01 46 1 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.01 -0.00 0.01 47 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 49 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 50 8 -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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 8 -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 1 0.00 -0.01 0.01 0.02 -0.00 0.02 0.01 -0.00 0.01 58 1 0.00 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 59 1 0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 124 125 126 A A A Frequencies -- 1482.4322 1490.8740 1494.0111 Red. masses -- 1.1588 1.1536 1.1425 Frc consts -- 1.5004 1.5107 1.5024 IR Inten -- 72.6092 5.7403 13.6629 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 2 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 3 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 0.04 0.01 -0.00 0.02 -0.04 0.00 0.04 -0.01 0.00 7 1 0.01 -0.03 -0.04 0.00 0.00 -0.02 0.01 -0.02 -0.04 8 6 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.00 0.00 0.00 9 1 0.01 0.02 0.05 -0.00 -0.04 -0.07 0.00 -0.01 -0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 13 7 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 15 1 0.01 0.03 -0.01 -0.03 -0.03 -0.00 0.00 0.01 -0.01 16 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 7 -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 0.00 23 7 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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.04 -0.01 0.04 -0.06 0.01 -0.05 -0.00 -0.00 -0.00 29 1 -0.38 0.04 -0.27 0.65 -0.07 0.45 0.01 -0.00 0.00 30 6 -0.02 -0.01 -0.00 0.03 0.01 0.00 0.00 0.00 0.00 31 1 0.04 0.02 0.01 -0.05 -0.05 -0.01 -0.01 -0.01 -0.00 32 1 0.05 -0.02 0.04 -0.07 0.03 -0.06 0.00 -0.00 -0.01 33 8 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.00 0.00 0.00 34 78 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 7 -0.08 -0.02 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 36 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 7 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 38 1 0.06 -0.05 0.03 0.02 -0.02 0.01 0.02 -0.01 0.01 39 1 0.06 -0.15 0.06 0.02 -0.05 0.02 0.02 -0.04 0.01 40 1 0.03 -0.10 -0.04 0.01 -0.03 -0.01 0.01 -0.03 -0.01 41 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 0.52 -0.06 0.02 0.25 -0.04 0.04 0.10 -0.01 0.01 45 1 0.34 0.11 -0.10 0.17 0.07 -0.04 0.07 0.03 -0.02 46 1 0.39 0.19 0.26 0.18 0.06 0.13 0.08 0.04 0.05 47 15 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 48 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 49 8 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 50 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 51 6 -0.00 -0.00 0.00 0.02 0.02 0.00 0.04 0.04 0.01 52 1 -0.01 0.00 -0.00 -0.08 -0.12 -0.05 -0.16 -0.17 -0.09 53 1 0.00 0.00 -0.01 -0.17 -0.08 0.01 -0.32 -0.13 -0.04 54 1 -0.00 -0.00 0.00 -0.06 -0.16 0.01 -0.10 -0.33 0.01 55 8 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 56 6 0.00 -0.00 0.02 0.01 -0.00 0.03 -0.02 0.00 -0.08 57 1 -0.08 0.03 -0.09 -0.13 0.03 -0.14 0.36 -0.09 0.37 58 1 0.02 0.01 -0.12 0.04 0.01 -0.19 -0.11 -0.01 0.50 59 1 -0.02 -0.01 -0.09 -0.02 -0.02 -0.13 0.04 0.04 0.34 127 128 129 A A A Frequencies -- 1494.6617 1516.7402 1519.4110 Red. masses -- 1.1446 1.1073 1.0568 Frc consts -- 1.5066 1.5009 1.4374 IR Inten -- 0.7702 9.1845 2.3958 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -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 0.04 -0.02 0.00 0.04 -0.02 -0.00 -0.02 0.00 0.00 7 1 0.01 -0.01 -0.03 0.01 -0.01 -0.04 -0.00 0.00 0.02 8 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 9 1 0.00 -0.02 -0.03 0.02 -0.05 -0.03 -0.00 0.01 0.01 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 12 1 -0.01 -0.00 0.00 -0.01 -0.04 0.01 0.00 0.01 -0.00 13 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 15 1 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.00 16 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 7 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 -0.01 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 7 -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 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 26 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 28 6 -0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 29 1 0.24 -0.03 0.17 0.02 0.00 0.04 -0.04 0.00 -0.03 30 6 0.01 0.00 0.00 -0.01 -0.08 -0.04 0.00 0.01 0.01 31 1 -0.01 -0.02 -0.00 0.27 0.62 -0.13 -0.05 -0.11 0.02 32 1 -0.03 0.01 -0.02 -0.18 0.36 0.55 0.04 -0.07 -0.10 33 8 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 78 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 7 -0.03 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 36 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 37 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 0.02 -0.05 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.01 -0.03 -0.01 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 1 -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 0.17 -0.03 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 45 1 0.12 0.04 -0.03 -0.00 0.00 0.00 -0.01 -0.00 0.00 46 1 0.13 0.05 0.09 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 47 15 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 50 8 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 51 6 -0.05 -0.06 -0.01 -0.00 0.01 -0.01 0.00 0.03 -0.05 52 1 0.23 0.22 0.13 0.01 -0.11 -0.03 -0.05 -0.51 -0.15 53 1 0.45 0.17 0.07 0.01 -0.06 0.13 0.13 -0.25 0.64 54 1 0.14 0.47 -0.01 -0.01 0.05 0.04 -0.12 0.30 0.29 55 8 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 56 6 -0.01 0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 1 0.21 -0.05 0.21 0.00 0.00 -0.00 0.00 0.00 0.00 58 1 -0.06 -0.01 0.28 0.00 -0.00 0.00 -0.00 0.01 0.00 59 1 0.02 0.02 0.19 0.00 0.00 0.00 -0.01 -0.00 -0.00 130 131 132 A A A Frequencies -- 1522.0605 1527.9124 1537.0853 Red. masses -- 1.0614 1.0789 4.4754 Frc consts -- 1.4487 1.4840 6.2299 IR Inten -- 8.1358 3.7380 5.8754 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 5 6 0.03 0.00 -0.02 -0.05 -0.00 0.04 0.01 0.00 -0.01 6 1 -0.32 -0.06 0.03 0.62 0.10 -0.05 -0.07 -0.02 0.01 7 1 -0.07 0.02 0.31 0.13 -0.05 -0.59 -0.02 -0.02 0.07 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.01 -0.02 -0.01 -0.03 0.03 0.01 0.01 -0.01 0.00 10 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 12 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.10 -0.05 0.07 13 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.03 14 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.07 -0.14 0.14 15 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.03 0.40 -0.23 16 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 0.05 -0.11 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.14 0.03 0.11 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.16 0.01 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.11 -0.05 20 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.13 0.07 21 1 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.11 0.50 -0.10 22 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.26 -0.11 23 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.01 24 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.25 -0.26 -0.13 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.09 0.05 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.03 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 -0.05 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 31 1 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.05 0.08 -0.00 32 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.03 0.04 0.06 33 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 78 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 7 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 36 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 40 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.00 0.02 43 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 44 1 0.02 -0.00 -0.00 -0.05 0.01 -0.00 0.01 -0.00 0.00 45 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 46 1 0.01 0.01 0.00 -0.03 -0.02 -0.02 0.01 0.01 -0.00 47 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 48 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 49 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 8 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 -0.00 0.00 0.00 53 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 8 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 0.03 -0.05 0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 57 1 0.24 0.19 0.10 0.13 0.19 0.01 -0.00 -0.01 0.01 58 1 -0.24 0.58 0.07 -0.12 0.28 0.05 0.02 -0.06 0.02 59 1 -0.43 -0.06 -0.30 -0.15 -0.04 -0.23 0.05 0.01 0.04 133 134 135 A A A Frequencies -- 1540.9893 1543.2829 1589.7812 Red. masses -- 1.0493 1.0498 3.5227 Frc consts -- 1.4681 1.4732 5.2457 IR Inten -- 4.1449 5.5038 44.2415 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 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 0.01 0.00 -0.01 0.00 -0.00 -0.00 6 1 -0.01 0.00 0.00 -0.08 -0.02 0.01 -0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 -0.02 0.01 0.08 0.00 0.01 -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 0.01 -0.01 -0.00 10 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 12 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.14 0.07 -0.06 13 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.07 0.09 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.22 -0.19 15 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.08 -0.61 0.36 16 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.11 0.10 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.07 0.05 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.08 0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.02 20 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.01 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.23 -0.07 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.11 0.02 23 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.23 -0.14 -0.08 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.29 0.09 26 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.13 -0.06 -0.11 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 31 1 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 32 1 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.04 0.00 0.01 33 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 78 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 40 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 41 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.03 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 43 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.02 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 47 15 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 48 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 50 8 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 51 6 -0.05 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 52 1 0.59 -0.31 0.13 0.01 -0.00 0.00 -0.00 -0.00 -0.00 53 1 -0.27 -0.16 0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.35 0.01 -0.55 0.00 0.00 -0.01 -0.00 0.00 0.00 55 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 56 6 0.00 0.00 -0.00 -0.05 -0.03 0.02 0.00 -0.00 0.00 57 1 -0.00 -0.01 0.00 0.19 0.61 -0.14 -0.00 0.01 -0.01 58 1 0.00 0.00 -0.00 -0.01 -0.18 0.29 -0.00 0.01 -0.01 59 1 -0.01 0.00 0.01 0.56 -0.04 -0.37 -0.01 -0.00 -0.01 136 137 138 A A A Frequencies -- 1601.2303 1635.9842 1678.5860 Red. masses -- 9.6284 2.3551 1.0456 Frc consts -- 14.5449 3.7138 1.7358 IR Inten -- 107.6543 316.9892 6.4344 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 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 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.02 0.04 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 12 1 0.12 0.08 -0.12 0.03 0.01 -0.01 0.00 0.00 0.00 13 7 0.04 -0.17 0.03 -0.01 -0.01 0.01 -0.00 0.00 0.00 14 6 0.01 0.06 -0.04 0.01 0.04 -0.03 0.00 0.00 -0.00 15 1 -0.04 -0.12 0.07 -0.01 -0.09 0.06 0.00 -0.00 0.00 16 7 0.01 0.02 -0.01 0.01 -0.03 0.01 -0.00 -0.00 0.00 17 6 -0.05 -0.31 0.19 -0.06 0.05 0.04 -0.00 0.00 0.00 18 6 -0.05 -0.06 0.05 0.04 -0.08 -0.01 0.00 0.00 -0.00 19 8 0.05 0.09 -0.06 0.00 0.02 -0.01 -0.00 -0.00 0.00 20 7 -0.04 -0.09 0.07 -0.04 0.08 0.00 -0.00 -0.00 0.00 21 1 -0.05 -0.02 0.06 0.03 -0.39 0.12 -0.00 0.01 -0.00 22 6 0.15 0.13 -0.18 0.18 -0.07 -0.12 -0.00 0.00 0.00 23 7 -0.03 -0.04 0.04 0.01 -0.04 0.01 0.00 -0.00 -0.00 24 1 -0.02 -0.12 -0.05 -0.43 0.17 0.13 -0.02 0.01 0.01 25 1 -0.08 0.38 -0.06 -0.10 0.65 -0.19 -0.00 0.02 -0.01 26 7 0.04 -0.23 0.07 -0.12 0.06 0.09 0.00 0.00 -0.00 27 6 -0.13 0.61 -0.15 0.05 -0.08 -0.02 0.00 -0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 30 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 -0.05 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.02 -0.03 0.01 -0.00 0.01 -0.00 0.00 0.00 33 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 78 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 36 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 37 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.04 38 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.08 -0.19 0.59 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.28 -0.14 40 1 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.41 -0.48 0.11 41 1 0.00 -0.00 0.00 -0.00 0.02 0.04 -0.02 -0.04 -0.10 42 1 -0.00 0.00 -0.01 0.00 -0.02 0.02 0.05 0.04 0.01 43 1 -0.00 0.01 0.00 0.02 0.02 -0.01 -0.01 -0.11 0.01 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.22 45 1 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.12 -0.04 46 1 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.02 0.07 0.01 47 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 49 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 50 8 -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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 54 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 55 8 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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 139 140 141 A A A Frequencies -- 1691.3489 1693.3477 1697.4267 Red. masses -- 1.6569 1.0552 1.1217 Frc consts -- 2.7925 1.7827 1.9042 IR Inten -- 555.1595 28.7177 156.8679 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 4 8 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 -0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.00 0.01 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -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 -0.01 0.01 -0.00 0.00 -0.00 16 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 18 6 -0.01 -0.05 0.03 -0.00 -0.00 0.00 -0.02 0.00 0.01 19 8 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 20 7 -0.02 0.05 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 21 1 0.01 -0.20 0.06 0.00 -0.01 0.00 0.00 0.03 -0.01 22 6 0.11 -0.10 -0.08 0.00 -0.00 -0.00 -0.04 0.03 0.03 23 7 -0.08 0.10 0.01 -0.00 0.00 0.00 0.02 -0.03 -0.01 24 1 0.56 -0.23 -0.18 0.02 -0.01 -0.00 -0.17 0.07 0.05 25 1 0.05 -0.49 0.28 0.00 -0.01 0.01 -0.01 0.14 -0.08 26 7 -0.04 0.02 0.03 -0.00 0.00 0.00 0.02 -0.01 -0.01 27 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -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 0.03 -0.01 0.01 0.01 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 78 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 7 -0.00 0.00 0.00 0.01 -0.04 0.03 -0.00 0.00 0.01 36 7 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.05 -0.02 37 7 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 38 1 0.01 -0.02 0.06 -0.10 0.04 0.05 0.01 -0.03 0.08 39 1 -0.01 0.03 -0.02 0.19 0.07 0.20 -0.01 0.03 -0.02 40 1 -0.05 -0.05 0.02 0.15 0.03 -0.08 -0.06 -0.07 0.02 41 1 0.02 0.12 0.26 -0.00 -0.00 -0.01 0.08 0.23 0.55 42 1 -0.09 -0.10 -0.02 0.01 -0.01 0.02 -0.24 -0.17 -0.14 43 1 0.02 0.27 -0.03 0.01 -0.02 -0.00 0.00 0.65 -0.05 44 1 -0.01 0.01 -0.02 0.32 -0.07 -0.32 0.01 0.00 -0.09 45 1 0.01 -0.02 -0.01 -0.32 0.14 0.20 -0.01 -0.04 -0.01 46 1 0.01 -0.01 0.01 -0.15 0.57 -0.39 0.01 0.04 -0.01 47 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 50 8 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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 8 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 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 59 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 1733.7177 1742.2471 1752.5386 Red. masses -- 1.0500 1.0861 1.0615 Frc consts -- 1.8595 1.9423 1.9208 IR Inten -- 64.2632 98.8394 22.7100 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 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 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 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 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.01 0.01 -0.01 19 8 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 20 7 -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 0.00 -0.00 0.01 -0.00 22 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 23 7 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 -0.03 0.01 0.01 0.01 -0.00 -0.00 25 1 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 26 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.02 0.00 -0.01 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 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 33 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 78 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 35 7 0.00 -0.03 -0.04 -0.00 0.01 -0.00 -0.00 0.02 0.00 36 7 0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.00 -0.01 0.02 37 7 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 38 1 -0.06 -0.02 0.24 -0.07 0.02 0.09 -0.22 0.08 0.22 39 1 0.13 0.19 0.12 0.15 0.11 0.15 0.45 0.29 0.46 40 1 -0.02 -0.14 -0.03 0.09 -0.01 -0.06 0.29 0.01 -0.17 41 1 0.02 0.00 0.02 -0.28 0.21 0.23 0.10 -0.07 -0.07 42 1 -0.02 0.01 -0.04 0.02 -0.41 0.63 -0.01 0.13 -0.20 43 1 -0.01 0.05 0.00 0.26 -0.26 -0.10 -0.08 0.09 0.03 44 1 0.08 -0.04 0.69 -0.05 0.01 0.01 -0.14 0.04 -0.12 45 1 0.01 0.50 0.19 0.04 -0.05 -0.04 0.10 -0.22 -0.13 46 1 -0.18 -0.13 -0.14 0.02 -0.08 0.06 0.09 -0.18 0.18 47 15 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 50 8 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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 54 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 55 8 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1771.2061 2894.8566 2911.3821 Red. masses -- 6.2884 1.0750 1.0776 Frc consts -- 11.6232 5.3077 5.3818 IR Inten -- 540.9236 588.7411 1545.9580 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 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 -0.01 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 7 0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 16 7 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.15 -0.04 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.29 0.33 -0.32 0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 -0.11 -0.20 0.15 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 7 -0.04 -0.07 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.09 0.42 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.08 -0.00 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 23 7 -0.03 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 0.16 -0.08 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 -0.09 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 26 7 -0.05 0.02 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.03 -0.01 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 78 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 35 7 0.00 0.00 0.00 0.01 0.03 -0.00 -0.01 -0.07 -0.00 36 7 0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 37 7 0.00 0.00 0.00 -0.05 -0.00 0.05 -0.02 0.00 0.02 38 1 0.03 -0.01 -0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.01 39 1 -0.04 -0.02 -0.03 0.64 -0.00 -0.63 0.28 -0.00 -0.28 40 1 -0.02 -0.01 0.01 0.04 0.00 0.06 0.02 -0.00 0.03 41 1 -0.12 0.17 0.27 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.16 -0.25 0.27 -0.00 -0.00 0.00 0.01 -0.01 -0.01 43 1 0.11 0.08 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.04 -0.03 -0.40 -0.00 0.07 0.91 0.02 45 1 -0.02 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.03 0.04 46 1 -0.01 0.03 -0.02 -0.06 0.02 0.06 0.01 -0.01 -0.03 47 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 8 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 -0.01 -0.00 -0.00 0.02 53 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 54 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 55 8 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 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 1 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 59 1 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 148 149 150 A A A Frequencies -- 3030.2997 3031.7776 3045.0245 Red. masses -- 1.0377 1.0357 1.0826 Frc consts -- 5.6145 5.6090 5.9141 IR Inten -- 40.7664 54.5986 22.1692 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 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 0.02 -0.00 -0.01 6 1 0.00 0.01 0.03 0.00 0.00 0.00 0.02 0.04 0.16 7 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.21 -0.00 -0.06 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.05 0.04 9 1 0.00 0.01 -0.00 0.01 0.01 -0.01 0.53 0.61 -0.51 10 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 13 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 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 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 7 -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 7 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 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 -0.03 -0.05 0.03 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 0.01 -0.00 -0.01 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.03 0.02 33 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 34 78 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 36 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -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 1 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 1 -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 -0.00 -0.03 -0.00 0.00 0.01 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 49 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 50 8 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 0.03 0.03 -0.03 -0.00 -0.00 0.00 52 1 -0.00 -0.00 0.01 -0.23 -0.15 0.76 0.00 0.00 -0.01 53 1 0.00 -0.01 -0.00 0.18 -0.35 -0.18 -0.00 0.01 0.00 54 1 -0.01 0.00 -0.00 -0.31 0.12 -0.23 0.01 -0.00 0.00 55 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 56 6 0.01 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 0.25 -0.16 -0.24 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 -0.36 -0.16 -0.07 0.01 0.00 0.00 0.01 0.00 0.00 59 1 -0.01 0.83 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 151 152 153 A A A Frequencies -- 3070.5024 3079.9180 3102.0201 Red. masses -- 1.0613 1.0674 1.0979 Frc consts -- 5.8955 5.9654 6.2247 IR Inten -- 44.9991 10.2602 54.8790 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.06 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.06 -0.13 -0.51 -0.00 -0.00 -0.01 0.00 0.00 0.01 7 1 0.77 -0.00 0.22 0.02 -0.00 0.01 0.00 -0.00 0.00 8 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.14 0.17 -0.14 0.02 0.02 -0.02 -0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.06 -0.06 0.05 0.00 -0.00 0.00 13 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 16 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 7 -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 7 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 29 1 -0.01 -0.02 0.01 -0.04 -0.07 0.05 0.00 0.01 -0.00 30 6 0.00 0.00 -0.00 -0.02 -0.07 0.01 0.00 0.00 -0.00 31 1 0.00 -0.00 -0.01 -0.13 0.08 0.29 0.00 -0.00 -0.00 32 1 -0.01 -0.03 0.02 0.39 0.73 -0.42 -0.00 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 78 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -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 1 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 1 -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 0.00 0.01 -0.00 0.00 0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 8 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 -0.02 -0.09 52 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.16 -0.11 0.53 53 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.28 0.54 0.25 54 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.39 -0.15 0.24 55 8 -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 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 58 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 154 155 156 A A A Frequencies -- 3104.4471 3118.2049 3131.0959 Red. masses -- 1.0962 1.1069 1.0894 Frc consts -- 6.2245 6.3411 6.2927 IR Inten -- 55.2421 9.7029 27.8945 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.01 -0.05 -0.02 -0.08 -0.00 0.00 -0.00 6 1 0.01 0.02 0.06 0.06 0.21 0.80 -0.00 -0.00 0.00 7 1 0.05 -0.00 0.01 0.53 -0.01 0.13 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 -0.01 0.01 0.01 0.01 -0.01 10 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.05 0.05 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.59 0.60 -0.53 13 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 7 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 7 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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -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 -0.02 -0.03 0.02 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.07 -0.04 33 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 34 78 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 36 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 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 1 -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 1 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 47 15 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 48 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 50 8 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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 53 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 54 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 55 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.03 -0.08 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 57 1 -0.32 0.16 0.30 0.03 -0.01 -0.03 0.00 -0.00 -0.00 58 1 0.65 0.25 0.11 -0.04 -0.02 -0.01 0.00 0.00 0.00 59 1 -0.01 0.52 -0.04 0.00 -0.06 0.01 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 3133.4021 3139.3917 3154.3980 Red. masses -- 1.1068 1.1067 1.0808 Frc consts -- 6.4025 6.4266 6.3363 IR Inten -- 22.4450 15.0147 45.1362 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 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 -0.01 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.04 -0.04 10 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.02 13 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -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 0.01 -0.02 -0.02 16 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 7 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 7 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.04 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.41 0.67 -0.46 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.11 0.35 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.01 33 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 78 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 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 1 -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 1 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 -0.03 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 47 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 50 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 -0.07 0.06 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 52 1 -0.03 0.00 0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 53 1 0.26 -0.50 -0.26 0.00 -0.00 -0.00 0.00 -0.01 -0.00 54 1 0.61 -0.22 0.43 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 8 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 -0.09 0.01 0.03 -0.00 0.00 0.00 57 1 -0.00 0.00 0.00 0.52 -0.32 -0.52 0.00 -0.00 -0.00 58 1 -0.00 -0.00 -0.00 0.53 0.23 0.09 -0.00 -0.00 -0.00 59 1 0.00 -0.00 -0.00 -0.02 -0.08 0.01 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 3165.6651 3237.2681 3281.6948 Red. masses -- 1.0981 1.1060 1.0656 Frc consts -- 6.4834 6.8293 6.7614 IR Inten -- 18.7812 249.8851 702.2801 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -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 -0.01 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 0.02 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 -0.02 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.07 0.05 0.05 0.01 -0.01 -0.01 15 1 -0.01 0.01 0.01 0.71 -0.48 -0.48 -0.10 0.07 0.07 16 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 7 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 7 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 29 1 -0.17 -0.29 0.20 -0.01 -0.03 0.02 -0.00 -0.00 0.00 30 6 0.04 0.00 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.33 0.25 0.75 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.13 -0.26 0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 78 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 7 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.03 36 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.02 37 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -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 -0.03 -0.00 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.10 0.05 42 1 -0.00 0.00 0.00 -0.03 0.03 0.02 -0.33 0.43 0.29 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.12 44 1 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 0.01 45 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.04 0.04 -0.11 46 1 0.00 -0.00 -0.00 -0.09 0.05 0.10 -0.43 0.26 0.54 47 15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 48 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 49 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 50 8 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 8 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 59 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 163 164 165 A A A Frequencies -- 3284.5752 3489.5105 3502.0590 Red. masses -- 1.0622 1.0545 1.0648 Frc consts -- 6.7516 7.5651 7.6944 IR Inten -- 89.1629 26.1440 51.0757 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 -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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.04 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 16 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 7 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 7 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 78 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 7 -0.03 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 36 7 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.05 -0.04 37 7 -0.00 0.00 0.00 0.01 0.04 -0.04 -0.00 0.00 -0.00 38 1 -0.00 -0.01 -0.00 -0.37 -0.46 -0.13 -0.01 -0.02 -0.01 39 1 0.03 0.00 -0.04 -0.05 0.01 0.04 -0.00 0.00 0.00 40 1 0.00 -0.00 0.01 0.35 -0.10 0.69 0.02 -0.01 0.04 41 1 -0.02 -0.12 0.06 -0.01 -0.03 0.02 0.11 0.53 -0.27 42 1 -0.40 0.52 0.35 0.01 -0.01 -0.01 -0.14 0.15 0.10 43 1 -0.03 -0.00 -0.14 -0.01 -0.00 -0.03 0.21 0.02 0.73 44 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.03 -0.04 0.10 -0.02 0.03 -0.06 -0.00 0.00 -0.01 46 1 0.37 -0.22 -0.46 0.00 -0.00 -0.00 0.00 0.00 0.00 47 15 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 8 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 8 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 166 167 168 A A A Frequencies -- 3508.1966 3563.8614 3567.5074 Red. masses -- 1.0766 1.0914 1.0916 Frc consts -- 7.8066 8.1675 8.1852 IR Inten -- 33.7201 14.1195 23.6977 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 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 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 7 -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 7 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 78 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 7 -0.01 0.02 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 7 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.05 0.06 37 7 0.00 0.00 -0.00 -0.05 -0.04 -0.05 0.01 0.01 0.01 38 1 -0.03 -0.04 -0.01 0.46 0.60 0.14 -0.10 -0.13 -0.03 39 1 -0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 40 1 0.02 -0.01 0.04 0.26 -0.10 0.53 -0.05 0.02 -0.11 41 1 0.00 0.00 -0.00 0.03 0.14 -0.07 0.15 0.68 -0.32 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 43 1 0.00 0.00 0.01 -0.04 -0.01 -0.13 -0.17 -0.04 -0.58 44 1 -0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 1 0.31 -0.36 0.86 0.00 -0.00 0.01 -0.00 0.00 -0.00 46 1 -0.10 0.06 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 15 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 8 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 8 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 169 170 171 A A A Frequencies -- 3583.1166 3589.2648 3698.4555 Red. masses -- 1.0672 1.0570 1.1028 Frc consts -- 8.0724 8.0232 8.8873 IR Inten -- 38.3379 129.6786 45.1233 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -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 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 7 -0.04 0.00 0.04 -0.03 0.00 0.03 -0.00 0.00 0.00 21 1 0.60 -0.07 -0.54 0.42 -0.05 -0.38 0.01 -0.00 -0.01 22 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 7 0.02 -0.02 0.01 -0.03 0.03 -0.01 -0.06 -0.04 0.05 24 1 0.08 0.30 -0.26 -0.12 -0.44 0.37 0.13 0.52 -0.45 25 1 -0.38 -0.01 0.17 0.52 0.01 -0.23 0.65 0.01 -0.27 26 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 6 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 78 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -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 1 -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 1 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 49 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 50 8 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 8 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 59 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 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 7 and mass 14.00307 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 78 and mass 194.96480 Atom 35 has atomic number 7 and mass 14.00307 Atom 36 has atomic number 7 and mass 14.00307 Atom 37 has atomic number 7 and mass 14.00307 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 15 and mass 30.97376 Atom 48 has atomic number 8 and mass 15.99491 Atom 49 has atomic number 8 and mass 15.99491 Atom 50 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 8 and mass 15.99491 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Molecular mass: 699.08952 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.26058 0.90960 0.32361 Y 0.95916 -0.20571 -0.19414 Z 0.11002 -0.36098 0.92606 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00490 0.00451 0.00330 Rotational constants (GHZ): 0.10220 0.09395 0.06867 Zero-point vibrational energy 1212412.9 (Joules/Mol) 289.77364 (Kcal/Mol) Warning -- explicit consideration of 61 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.37 36.33 49.33 58.54 73.17 (Kelvin) 78.33 95.73 112.20 120.70 126.67 133.01 145.15 168.66 172.37 187.64 199.85 212.31 218.11 238.92 247.08 256.22 274.50 285.83 298.33 318.98 322.28 337.04 343.00 347.78 357.84 370.59 401.92 419.95 426.61 440.33 442.96 477.67 484.31 492.56 494.33 522.38 535.31 562.27 571.23 580.22 595.97 652.52 654.96 664.79 681.54 694.52 714.98 720.13 723.31 745.56 760.44 764.10 775.25 829.40 866.79 873.80 901.41 924.10 945.21 990.54 1006.83 1016.58 1044.13 1055.34 1067.92 1088.13 1101.86 1115.53 1122.33 1147.50 1160.56 1226.36 1231.03 1257.31 1275.53 1284.83 1317.94 1378.69 1400.46 1417.68 1430.56 1481.16 1490.33 1508.53 1516.87 1535.58 1538.08 1551.03 1555.26 1572.75 1596.40 1613.41 1663.53 1710.31 1712.99 1715.05 1718.53 1741.86 1742.39 1748.89 1778.07 1838.87 1853.84 1864.52 1877.21 1881.21 1890.01 1944.82 1947.56 1960.13 1964.41 1974.98 2018.99 2025.61 2030.55 2054.53 2055.16 2085.48 2132.89 2145.04 2149.55 2150.48 2182.25 2186.09 2189.91 2198.33 2211.52 2217.14 2220.44 2287.34 2303.81 2353.82 2415.11 2433.47 2436.35 2442.22 2494.43 2506.70 2521.51 2548.37 4165.05 4188.83 4359.93 4362.05 4381.11 4417.77 4431.32 4463.12 4466.61 4486.40 4504.95 4508.27 4516.88 4538.48 4554.69 4657.71 4721.63 4725.77 5020.63 5038.68 5047.51 5127.60 5132.85 5155.31 5164.15 5321.25 Zero-point correction= 0.461784 (Hartree/Particle) Thermal correction to Energy= 0.496956 Thermal correction to Enthalpy= 0.497900 Thermal correction to Gibbs Free Energy= 0.394710 Sum of electronic and zero-point Energies= -2465.058566 Sum of electronic and thermal Energies= -2465.023393 Sum of electronic and thermal Enthalpies= -2465.022449 Sum of electronic and thermal Free Energies= -2465.125639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 311.845 131.774 217.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.515 Rotational 0.889 2.981 37.431 Vibrational 310.067 125.812 134.236 Vibration 1 0.593 1.985 6.527 Vibration 2 0.593 1.985 6.171 Vibration 3 0.594 1.983 5.565 Vibration 4 0.594 1.981 5.225 Vibration 5 0.595 1.977 4.784 Vibration 6 0.596 1.976 4.649 Vibration 7 0.598 1.970 4.253 Vibration 8 0.599 1.964 3.941 Vibration 9 0.601 1.960 3.798 Vibration 10 0.601 1.958 3.703 Vibration 11 0.602 1.955 3.608 Vibration 12 0.604 1.948 3.437 Vibration 13 0.608 1.935 3.146 Vibration 14 0.609 1.933 3.104 Vibration 15 0.612 1.923 2.940 Vibration 16 0.615 1.914 2.819 Vibration 17 0.617 1.905 2.703 Vibration 18 0.619 1.901 2.652 Vibration 19 0.624 1.884 2.480 Vibration 20 0.626 1.877 2.416 Vibration 21 0.629 1.869 2.348 Vibration 22 0.634 1.853 2.220 Vibration 23 0.637 1.842 2.145 Vibration 24 0.641 1.829 2.067 Vibration 25 0.648 1.808 1.945 Vibration 26 0.649 1.805 1.927 Vibration 27 0.654 1.788 1.846 Vibration 28 0.656 1.782 1.815 Vibration 29 0.658 1.776 1.790 Vibration 30 0.662 1.765 1.740 Vibration 31 0.667 1.750 1.678 Vibration 32 0.680 1.712 1.538 Vibration 33 0.687 1.689 1.463 Vibration 34 0.690 1.680 1.437 Vibration 35 0.696 1.662 1.384 Vibration 36 0.698 1.659 1.374 Vibration 37 0.714 1.612 1.250 Vibration 38 0.717 1.602 1.228 Vibration 39 0.721 1.591 1.201 Vibration 40 0.722 1.588 1.195 Vibration 41 0.737 1.548 1.109 Vibration 42 0.744 1.530 1.071 Vibration 43 0.758 1.490 0.997 Vibration 44 0.764 1.477 0.974 Vibration 45 0.769 1.463 0.951 Vibration 46 0.778 1.439 0.912 Vibration 47 0.812 1.353 0.785 Vibration 48 0.814 1.349 0.780 Vibration 49 0.820 1.334 0.760 Vibration 50 0.830 1.308 0.727 Vibration 51 0.839 1.288 0.703 Vibration 52 0.852 1.257 0.666 Vibration 53 0.856 1.249 0.657 Vibration 54 0.858 1.244 0.651 Vibration 55 0.873 1.210 0.614 Vibration 56 0.883 1.187 0.590 Vibration 57 0.886 1.181 0.585 Vibration 58 0.894 1.164 0.568 Vibration 59 0.933 1.082 0.492 Vibration 60 0.961 1.027 0.445 Vibration 61 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.279264-181 -181.553985 -418.043499 Total V=0 0.710529D+31 30.851582 71.038392 Vib (Bot) 0.113718-197 -197.944172 -455.783300 Vib (Bot) 1 0.981251D+01 0.991780 2.283659 Vib (Bot) 2 0.820058D+01 0.913845 2.104205 Vib (Bot) 3 0.603732D+01 0.780844 1.797960 Vib (Bot) 4 0.508481D+01 0.706274 1.626257 Vib (Bot) 5 0.406448D+01 0.609005 1.402286 Vib (Bot) 6 0.379520D+01 0.579234 1.333736 Vib (Bot) 7 0.310101D+01 0.491504 1.131729 Vib (Bot) 8 0.264160D+01 0.421867 0.971385 Vib (Bot) 9 0.245339D+01 0.389767 0.897471 Vib (Bot) 10 0.233616D+01 0.368503 0.848510 Vib (Bot) 11 0.222315D+01 0.346969 0.798925 Vib (Bot) 12 0.203397D+01 0.308346 0.709992 Vib (Bot) 13 0.174443D+01 0.241654 0.556428 Vib (Bot) 14 0.170590D+01 0.231954 0.534094 Vib (Bot) 15 0.156302D+01 0.193963 0.446617 Vib (Bot) 16 0.146432D+01 0.165636 0.381391 Vib (Bot) 17 0.137511D+01 0.138337 0.318532 Vib (Bot) 18 0.133693D+01 0.126108 0.290375 Vib (Bot) 19 0.121513D+01 0.084621 0.194848 Vib (Bot) 20 0.117286D+01 0.069245 0.159442 Vib (Bot) 21 0.112860D+01 0.052539 0.120976 Vib (Bot) 22 0.104873D+01 0.020663 0.047578 Vib (Bot) 23 0.100419D+01 0.001815 0.004179 Vib (Bot) 24 0.958876D+00 -0.018238 -0.041994 Vib (Bot) 25 0.891553D+00 -0.049853 -0.114790 Vib (Bot) 26 0.881586D+00 -0.054735 -0.126033 Vib (Bot) 27 0.839204D+00 -0.076133 -0.175302 Vib (Bot) 28 0.823104D+00 -0.084545 -0.194672 Vib (Bot) 29 0.810548D+00 -0.091221 -0.210045 Vib (Bot) 30 0.785199D+00 -0.105020 -0.241818 Vib (Bot) 31 0.754969D+00 -0.122071 -0.281079 Vib (Bot) 32 0.688495D+00 -0.162099 -0.373247 Vib (Bot) 33 0.654512D+00 -0.184083 -0.423866 Vib (Bot) 34 0.642635D+00 -0.192036 -0.442178 Vib (Bot) 35 0.619269D+00 -0.208121 -0.479216 Vib (Bot) 36 0.614951D+00 -0.211159 -0.486212 Vib (Bot) 37 0.562097D+00 -0.250189 -0.576080 Vib (Bot) 38 0.552809D+00 -0.257425 -0.592743 Vib (Bot) 39 0.541581D+00 -0.266337 -0.613263 Vib (Bot) 40 0.539219D+00 -0.268235 -0.617633 Vib (Bot) 41 0.503800D+00 -0.297742 -0.685576 Vib (Bot) 42 0.488634D+00 -0.311016 -0.716141 Vib (Bot) 43 0.459134D+00 -0.338061 -0.778413 Vib (Bot) 44 0.449908D+00 -0.346877 -0.798713 Vib (Bot) 45 0.440912D+00 -0.355648 -0.818909 Vib (Bot) 46 0.425771D+00 -0.370824 -0.853853 Vib (Bot) 47 0.377041D+00 -0.423611 -0.975401 Vib (Bot) 48 0.375114D+00 -0.425837 -0.980526 Vib (Bot) 49 0.367489D+00 -0.434756 -1.001062 Vib (Bot) 50 0.354973D+00 -0.449805 -1.035714 Vib (Bot) 51 0.345663D+00 -0.461346 -1.062290 Vib (Bot) 52 0.331629D+00 -0.479348 -1.103740 Vib (Bot) 53 0.328220D+00 -0.483835 -1.114070 Vib (Bot) 54 0.326134D+00 -0.486604 -1.120448 Vib (Bot) 55 0.312009D+00 -0.505833 -1.164723 Vib (Bot) 56 0.303003D+00 -0.518552 -1.194011 Vib (Bot) 57 0.300841D+00 -0.521663 -1.201173 Vib (Bot) 58 0.294365D+00 -0.531114 -1.222934 Vib (Bot) 59 0.265276D+00 -0.576301 -1.326983 Vib (Bot) 60 0.247227D+00 -0.606904 -1.397447 Vib (Bot) 61 0.244013D+00 -0.612587 -1.410534 Vib (V=0) 0.289331D+15 14.461394 33.298591 Vib (V=0) 1 0.103252D+02 1.013900 2.334592 Vib (V=0) 2 0.871581D+01 0.940308 2.165139 Vib (V=0) 3 0.655799D+01 0.816771 1.880684 Vib (V=0) 4 0.560933D+01 0.748911 1.724431 Vib (V=0) 5 0.459512D+01 0.662297 1.524995 Vib (V=0) 6 0.432799D+01 0.636286 1.465104 Vib (V=0) 7 0.364106D+01 0.561228 1.292276 Vib (V=0) 8 0.318850D+01 0.503587 1.159552 Vib (V=0) 9 0.300382D+01 0.477674 1.099885 Vib (V=0) 10 0.288907D+01 0.460758 1.060935 Vib (V=0) 11 0.277868D+01 0.443839 1.021977 Vib (V=0) 12 0.259453D+01 0.414059 0.953405 Vib (V=0) 13 0.231467D+01 0.364490 0.839269 Vib (V=0) 14 0.227767D+01 0.357490 0.823152 Vib (V=0) 15 0.214104D+01 0.330625 0.761293 Vib (V=0) 16 0.204733D+01 0.311188 0.716537 Vib (V=0) 17 0.196319D+01 0.292962 0.674570 Vib (V=0) 18 0.192737D+01 0.284964 0.656155 Vib (V=0) 19 0.181398D+01 0.258631 0.595521 Vib (V=0) 20 0.177499D+01 0.249195 0.573793 Vib (V=0) 21 0.173440D+01 0.239148 0.550659 Vib (V=0) 22 0.166182D+01 0.220584 0.507915 Vib (V=0) 23 0.162178D+01 0.209992 0.483525 Vib (V=0) 24 0.158141D+01 0.199044 0.458315 Vib (V=0) 25 0.152219D+01 0.182468 0.420148 Vib (V=0) 26 0.151351D+01 0.179984 0.414428 Vib (V=0) 27 0.147686D+01 0.169340 0.389921 Vib (V=0) 28 0.146307D+01 0.165265 0.380536 Vib (V=0) 29 0.145236D+01 0.162074 0.373189 Vib (V=0) 30 0.143088D+01 0.155603 0.358290 Vib (V=0) 31 0.140553D+01 0.147839 0.340412 Vib (V=0) 32 0.135090D+01 0.130622 0.300769 Vib (V=0) 33 0.132364D+01 0.121770 0.280387 Vib (V=0) 34 0.131424D+01 0.118673 0.273255 Vib (V=0) 35 0.129592D+01 0.112579 0.259223 Vib (V=0) 36 0.129257D+01 0.111454 0.256631 Vib (V=0) 37 0.125230D+01 0.097708 0.224981 Vib (V=0) 38 0.124538D+01 0.095303 0.219444 Vib (V=0) 39 0.123710D+01 0.092403 0.212766 Vib (V=0) 40 0.123536D+01 0.091794 0.211364 Vib (V=0) 41 0.120980D+01 0.082713 0.190454 Vib (V=0) 42 0.119912D+01 0.078861 0.181585 Vib (V=0) 43 0.117883D+01 0.071450 0.164519 Vib (V=0) 44 0.117262D+01 0.069157 0.159240 Vib (V=0) 45 0.116664D+01 0.066935 0.154124 Vib (V=0) 46 0.115672D+01 0.063228 0.145588 Vib (V=0) 47 0.112623D+01 0.051626 0.118873 Vib (V=0) 48 0.112507D+01 0.051179 0.117844 Vib (V=0) 49 0.112052D+01 0.049421 0.113795 Vib (V=0) 50 0.111319D+01 0.046570 0.107232 Vib (V=0) 51 0.110785D+01 0.044481 0.102422 Vib (V=0) 52 0.109998D+01 0.041385 0.095293 Vib (V=0) 53 0.109810D+01 0.040644 0.093585 Vib (V=0) 54 0.109696D+01 0.040191 0.092544 Vib (V=0) 55 0.108936D+01 0.037173 0.085594 Vib (V=0) 56 0.108465D+01 0.035288 0.081254 Vib (V=0) 57 0.108353D+01 0.034840 0.080223 Vib (V=0) 58 0.108022D+01 0.033511 0.077161 Vib (V=0) 59 0.106601D+01 0.027763 0.063926 Vib (V=0) 60 0.105778D+01 0.024396 0.056175 Vib (V=0) 61 0.105637D+01 0.023814 0.054834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.726529D+09 8.861253 20.403789 Rotational 0.338014D+08 7.528934 17.336012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000069 -0.000000932 -0.000009254 2 8 0.000000339 -0.000001639 0.000003292 3 8 -0.000008089 -0.000002938 -0.000004666 4 8 0.000000944 0.000002724 -0.000002206 5 6 0.000006983 0.000003388 0.000011101 6 1 -0.000000022 0.000001241 -0.000002834 7 1 -0.000001321 -0.000003284 -0.000001468 8 6 0.000004300 -0.000016671 -0.000000776 9 1 0.000001604 0.000001293 0.000002781 10 8 -0.000016609 -0.000006191 -0.000002838 11 6 0.000010022 0.000006354 -0.000000278 12 1 0.000000173 0.000001349 0.000000972 13 7 -0.000002915 -0.000012878 -0.000004827 14 6 -0.000008836 -0.000001988 0.000009503 15 1 -0.000000305 0.000000377 0.000000683 16 7 -0.000001532 -0.000005932 0.000004845 17 6 0.000002150 0.000008999 -0.000003634 18 6 -0.000001842 -0.000000668 -0.000000311 19 8 0.000000612 0.000000479 -0.000000991 20 7 -0.000001057 -0.000002257 0.000000455 21 1 -0.000000809 0.000000118 -0.000002004 22 6 0.000001327 0.000004956 -0.000001767 23 7 -0.000000863 -0.000001439 -0.000007023 24 1 -0.000001008 -0.000000884 -0.000001002 25 1 0.000002635 0.000000269 0.000002512 26 7 -0.000002080 0.000003323 0.000002724 27 6 0.000000690 0.000005742 -0.000005430 28 6 -0.000011876 0.000025612 0.000003935 29 1 0.000003115 -0.000000243 0.000001756 30 6 0.000009327 -0.000010896 0.000005210 31 1 -0.000000651 0.000001749 -0.000001294 32 1 0.000000646 -0.000000213 -0.000001422 33 8 0.000000704 -0.000003044 -0.000032734 34 78 0.000003211 0.000001346 0.000001993 35 7 -0.000006487 -0.000005789 0.000005655 36 7 0.000001357 0.000002045 0.000000246 37 7 0.000003783 0.000003805 -0.000004933 38 1 0.000000986 -0.000001088 -0.000000859 39 1 -0.000002191 -0.000001498 0.000001859 40 1 -0.000000646 0.000002582 0.000001421 41 1 -0.000000464 -0.000000105 0.000000244 42 1 -0.000001304 -0.000001425 -0.000000178 43 1 0.000000370 0.000000298 -0.000000083 44 1 0.000005876 -0.000000429 -0.000002299 45 1 0.000000124 0.000001905 0.000002544 46 1 0.000000311 0.000005623 0.000002811 47 15 -0.000022338 0.000008374 0.000030985 48 8 0.000003619 0.000004345 -0.000001560 49 8 0.000005555 0.000004936 -0.000001302 50 8 0.000009641 -0.000020101 -0.000003677 51 6 0.000000175 0.000004444 0.000002556 52 1 0.000000841 -0.000000590 0.000000431 53 1 -0.000001536 -0.000000701 -0.000002397 54 1 -0.000001045 -0.000000700 -0.000001067 55 8 0.000015924 -0.000003449 0.000001851 56 6 -0.000002965 0.000002840 0.000001117 57 1 0.000000348 -0.000000906 0.000000782 58 1 0.000000620 -0.000000856 0.000001014 59 1 0.000000548 -0.000000783 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032734 RMS 0.000006212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Leave Link 716 at Mon Dec 8 21:00:55 2025, MaxMem= 4026531840 cpu: 1.6 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000041510 RMS 0.000006639 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 --- 0.00101 0.00164 0.00215 0.00253 0.00306 Eigenvalues --- 0.00384 0.00413 0.00454 0.00470 0.00506 Eigenvalues --- 0.00663 0.00694 0.00741 0.00847 0.00944 Eigenvalues --- 0.01027 0.01112 0.01154 0.01480 0.01560 Eigenvalues --- 0.01833 0.02170 0.02297 0.02352 0.02581 Eigenvalues --- 0.02637 0.02684 0.02726 0.03078 0.03146 Eigenvalues --- 0.03350 0.03498 0.03771 0.03886 0.04177 Eigenvalues --- 0.04242 0.04379 0.04432 0.04884 0.04967 Eigenvalues --- 0.05182 0.05249 0.05317 0.05684 0.05810 Eigenvalues --- 0.06402 0.06573 0.06998 0.08094 0.08431 Eigenvalues --- 0.08614 0.08925 0.09090 0.09092 0.09137 Eigenvalues --- 0.09192 0.09248 0.09294 0.09469 0.09700 Eigenvalues --- 0.09854 0.10060 0.10123 0.10628 0.11041 Eigenvalues --- 0.11337 0.11419 0.11998 0.12396 0.12478 Eigenvalues --- 0.12556 0.12720 0.12758 0.13092 0.13436 Eigenvalues --- 0.13490 0.13709 0.14184 0.14269 0.14712 Eigenvalues --- 0.15934 0.16325 0.16744 0.17014 0.17389 Eigenvalues --- 0.17536 0.18119 0.18235 0.18458 0.18571 Eigenvalues --- 0.18921 0.19000 0.19131 0.19167 0.19296 Eigenvalues --- 0.19590 0.19771 0.20193 0.20567 0.20720 Eigenvalues --- 0.21358 0.21847 0.22150 0.22683 0.22757 Eigenvalues --- 0.23067 0.23456 0.23877 0.24308 0.25203 Eigenvalues --- 0.25822 0.26001 0.28091 0.28707 0.28929 Eigenvalues --- 0.29233 0.29950 0.30817 0.31435 0.32063 Eigenvalues --- 0.32293 0.32783 0.33024 0.33155 0.33244 Eigenvalues --- 0.33427 0.33862 0.33879 0.33963 0.34048 Eigenvalues --- 0.34221 0.34341 0.34990 0.35089 0.35297 Eigenvalues --- 0.35566 0.36082 0.36438 0.37047 0.38043 Eigenvalues --- 0.38562 0.38668 0.39030 0.40165 0.40534 Eigenvalues --- 0.40942 0.42017 0.43349 0.43924 0.44280 Eigenvalues --- 0.44390 0.44735 0.44820 0.45906 0.46521 Eigenvalues --- 0.47064 0.47491 0.48725 0.48754 0.49238 Eigenvalues --- 0.51708 0.53901 0.55579 0.60912 0.62621 Eigenvalues --- 0.62878 0.73493 0.77886 0.86671 2.44618 Eigenvalues --- 7.98647 Angle between quadratic step and forces= 79.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042304 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.95D-03 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 2.81013 -0.00000 0.00000 -0.00001 -0.00001 2.81013 R2 2.87801 -0.00000 0.00000 0.00000 0.00000 2.87802 R3 3.17743 0.00001 0.00000 0.00001 0.00001 3.17745 R4 3.13463 -0.00001 0.00000 -0.00008 -0.00008 3.13455 R5 2.70416 -0.00001 0.00000 -0.00001 -0.00001 2.70415 R6 2.06812 0.00000 0.00000 0.00001 0.00001 2.06813 R7 2.07214 -0.00000 0.00000 -0.00001 -0.00001 2.07214 R8 2.87985 0.00000 0.00000 -0.00004 -0.00004 2.87980 R9 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 R10 2.78427 0.00001 0.00000 0.00003 0.00003 2.78430 R11 2.89266 0.00001 0.00000 0.00002 0.00002 2.89267 R12 2.66069 0.00000 0.00000 -0.00001 -0.00001 2.66068 R13 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R14 2.86373 0.00001 0.00000 0.00001 0.00001 2.86374 R15 2.88458 -0.00000 0.00000 0.00002 0.00002 2.88460 R16 2.56516 -0.00000 0.00000 0.00000 0.00000 2.56517 R17 2.60914 -0.00000 0.00000 -0.00001 -0.00001 2.60913 R18 2.04516 -0.00000 0.00000 0.00001 0.00001 2.04517 R19 2.50174 -0.00000 0.00000 -0.00002 -0.00002 2.50172 R20 2.61431 0.00000 0.00000 0.00003 0.00003 2.61434 R21 3.89001 -0.00000 0.00000 0.00002 0.00002 3.89003 R22 2.68887 -0.00000 0.00000 -0.00001 -0.00001 2.68886 R23 2.63669 -0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.33537 -0.00000 0.00000 0.00000 0.00000 2.33537 R25 2.67512 -0.00000 0.00000 0.00000 0.00000 2.67512 R26 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 R27 2.60949 0.00000 0.00000 0.00001 0.00001 2.60950 R28 2.57979 -0.00000 0.00000 -0.00006 -0.00006 2.57973 R29 2.48576 -0.00000 0.00000 0.00001 0.00001 2.48576 R30 1.91101 -0.00000 0.00000 -0.00002 -0.00002 1.91099 R31 1.90896 -0.00000 0.00000 -0.00002 -0.00002 1.90894 R32 2.55310 0.00000 0.00000 -0.00000 -0.00000 2.55310 R33 2.05518 -0.00000 0.00000 0.00001 0.00001 2.05520 R34 2.90615 -0.00001 0.00000 -0.00007 -0.00007 2.90608 R35 2.63882 -0.00001 0.00000 -0.00002 -0.00002 2.63880 R36 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R37 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R38 3.21554 0.00003 0.00000 0.00013 0.00013 3.21567 R39 3.91836 0.00000 0.00000 0.00000 0.00000 3.91836 R40 3.99997 -0.00000 0.00000 -0.00001 -0.00001 3.99996 R41 3.95213 -0.00000 0.00000 -0.00002 -0.00002 3.95211 R42 2.00014 0.00000 0.00000 -0.00001 -0.00001 2.00013 R43 1.93166 0.00000 0.00000 0.00000 0.00000 1.93166 R44 1.95677 -0.00000 0.00000 -0.00000 -0.00000 1.95677 R45 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 R46 1.95545 -0.00000 0.00000 0.00000 0.00000 1.95545 R47 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 R48 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 R49 2.00118 -0.00000 0.00000 0.00002 0.00002 2.00119 R50 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 R51 2.80895 0.00000 0.00000 -0.00000 -0.00000 2.80895 R52 2.87861 -0.00001 0.00000 -0.00003 -0.00003 2.87858 R53 3.11520 -0.00002 0.00000 -0.00007 -0.00007 3.11513 R54 2.69472 0.00000 0.00000 0.00000 0.00000 2.69472 R55 2.07572 -0.00000 0.00000 -0.00001 -0.00001 2.07571 R56 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06864 R57 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R58 2.70203 0.00000 0.00000 -0.00001 -0.00001 2.70203 R59 2.06716 -0.00000 0.00000 0.00001 0.00001 2.06716 R60 2.06778 -0.00000 0.00000 -0.00000 -0.00000 2.06778 R61 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A1 2.17781 0.00000 0.00000 -0.00002 -0.00002 2.17780 A2 1.91782 -0.00000 0.00000 -0.00000 -0.00000 1.91782 A3 1.95230 0.00000 0.00000 0.00005 0.00005 1.95235 A4 1.81412 0.00001 0.00000 -0.00000 -0.00000 1.81412 A5 1.81069 -0.00001 0.00000 -0.00004 -0.00004 1.81065 A6 1.73704 -0.00000 0.00000 0.00001 0.00001 1.73705 A7 2.13392 -0.00004 0.00000 -0.00005 -0.00005 2.13387 A8 1.92918 -0.00002 0.00000 0.00000 0.00000 1.92918 A9 1.91483 -0.00001 0.00000 0.00001 0.00001 1.91485 A10 1.93320 0.00004 0.00000 0.00001 0.00001 1.93321 A11 1.88542 0.00000 0.00000 -0.00002 -0.00002 1.88540 A12 1.92853 -0.00002 0.00000 -0.00004 -0.00004 1.92850 A13 1.87114 -0.00000 0.00000 0.00003 0.00003 1.87117 A14 1.87355 -0.00002 0.00000 -0.00001 -0.00001 1.87353 A15 1.94198 -0.00001 0.00000 0.00003 0.00003 1.94201 A16 2.04485 0.00003 0.00000 0.00005 0.00005 2.04489 A17 1.88090 0.00001 0.00000 0.00001 0.00001 1.88091 A18 1.93179 -0.00001 0.00000 -0.00010 -0.00010 1.93169 A19 1.78499 -0.00001 0.00000 0.00002 0.00002 1.78501 A20 1.92562 0.00000 0.00000 -0.00005 -0.00005 1.92557 A21 1.92236 -0.00001 0.00000 0.00003 0.00003 1.92240 A22 1.89147 0.00002 0.00000 -0.00005 -0.00005 1.89142 A23 1.85781 -0.00000 0.00000 0.00003 0.00003 1.85784 A24 1.85920 -0.00000 0.00000 -0.00001 -0.00001 1.85919 A25 2.03564 0.00001 0.00000 -0.00004 -0.00004 2.03560 A26 1.89354 -0.00002 0.00000 0.00003 0.00003 1.89358 A27 2.11296 0.00001 0.00000 -0.00000 -0.00000 2.11296 A28 2.25824 -0.00002 0.00000 -0.00000 -0.00000 2.25824 A29 1.86454 0.00000 0.00000 0.00000 0.00000 1.86454 A30 2.14959 -0.00000 0.00000 -0.00003 -0.00003 2.14956 A31 1.95826 0.00000 0.00000 0.00002 0.00002 1.95828 A32 2.17423 -0.00000 0.00000 0.00002 0.00002 2.17425 A33 1.84951 -0.00000 0.00000 -0.00002 -0.00002 1.84949 A34 2.03488 -0.00001 0.00000 -0.00014 -0.00014 2.03474 A35 2.38279 0.00001 0.00000 0.00023 0.00023 2.38302 A36 2.28024 -0.00000 0.00000 -0.00002 -0.00002 2.28022 A37 1.89903 0.00000 0.00000 0.00001 0.00001 1.89904 A38 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A39 2.25454 -0.00000 0.00000 -0.00000 -0.00000 2.25454 A40 1.92199 -0.00000 0.00000 0.00001 0.00001 1.92200 A41 2.10604 0.00000 0.00000 -0.00001 -0.00001 2.10603 A42 1.99707 0.00000 0.00000 -0.00002 -0.00002 1.99705 A43 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18728 A44 2.09883 -0.00000 0.00000 0.00002 0.00002 2.09885 A45 2.04118 0.00000 0.00000 0.00003 0.00003 2.04120 A46 2.15603 0.00000 0.00000 -0.00000 -0.00000 2.15603 A47 2.08564 -0.00000 0.00000 -0.00002 -0.00002 2.08562 A48 2.00019 0.00000 0.00000 0.00014 0.00014 2.00033 A49 2.09521 0.00000 0.00000 0.00015 0.00015 2.09536 A50 2.02106 0.00000 0.00000 0.00016 0.00016 2.02121 A51 1.98055 -0.00000 0.00000 0.00000 0.00000 1.98055 A52 1.85243 -0.00000 0.00000 -0.00001 -0.00001 1.85242 A53 2.21599 0.00000 0.00000 0.00001 0.00001 2.21600 A54 2.21428 -0.00000 0.00000 -0.00000 -0.00000 2.21428 A55 1.87298 0.00000 0.00000 0.00004 0.00004 1.87303 A56 1.76759 0.00000 0.00000 -0.00000 -0.00000 1.76759 A57 2.01448 -0.00001 0.00000 -0.00010 -0.00010 2.01438 A58 1.87711 0.00000 0.00000 0.00004 0.00004 1.87715 A59 1.87909 -0.00000 0.00000 -0.00002 -0.00002 1.87907 A60 2.04209 0.00000 0.00000 0.00005 0.00005 2.04214 A61 1.72809 -0.00000 0.00000 0.00002 0.00002 1.72810 A62 1.99614 -0.00000 0.00000 -0.00001 -0.00001 1.99612 A63 1.91968 0.00000 0.00000 -0.00003 -0.00003 1.91965 A64 1.97751 0.00000 0.00000 0.00006 0.00006 1.97757 A65 1.93252 -0.00000 0.00000 -0.00001 -0.00001 1.93251 A66 1.90454 -0.00000 0.00000 -0.00002 -0.00002 1.90453 A67 1.99422 -0.00000 0.00000 -0.00001 -0.00001 1.99421 A68 1.61948 0.00000 0.00000 0.00005 0.00005 1.61953 A69 1.50992 0.00000 0.00000 -0.00002 -0.00002 1.50990 A70 1.46346 -0.00000 0.00000 -0.00003 -0.00003 1.46342 A71 1.71433 0.00000 0.00000 -0.00001 -0.00001 1.71432 A72 2.08674 0.00001 0.00000 0.00008 0.00008 2.08682 A73 1.91136 -0.00000 0.00000 0.00001 0.00001 1.91137 A74 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85862 A75 1.80057 -0.00000 0.00000 -0.00002 -0.00002 1.80056 A76 1.92370 -0.00001 0.00000 -0.00012 -0.00012 1.92358 A77 1.87366 -0.00000 0.00000 0.00004 0.00004 1.87370 A78 2.01075 0.00000 0.00000 -0.00002 -0.00002 2.01073 A79 1.82697 0.00000 0.00000 0.00008 0.00008 1.82704 A80 1.95309 -0.00000 0.00000 -0.00002 -0.00002 1.95307 A81 1.88643 -0.00000 0.00000 -0.00001 -0.00001 1.88643 A82 1.88248 0.00000 0.00000 -0.00001 -0.00001 1.88247 A83 1.90033 -0.00000 0.00000 -0.00002 -0.00002 1.90031 A84 2.01742 0.00000 0.00000 0.00002 0.00002 2.01744 A85 1.73113 0.00000 0.00000 0.00004 0.00004 1.73117 A86 2.02760 -0.00000 0.00000 -0.00005 -0.00005 2.02756 A87 1.89483 -0.00000 0.00000 -0.00002 -0.00002 1.89481 A88 1.87430 0.00000 0.00000 -0.00000 -0.00000 1.87430 A89 1.90917 0.00000 0.00000 0.00000 0.00000 1.90918 A90 1.87037 -0.00000 0.00000 -0.00005 -0.00005 1.87032 A91 1.85903 0.00000 0.00000 0.00000 0.00000 1.85903 A92 1.74133 0.00000 0.00000 0.00001 0.00001 1.74134 A93 2.17045 0.00000 0.00000 0.00006 0.00006 2.17051 A94 1.95988 -0.00000 0.00000 -0.00003 -0.00003 1.95984 A95 1.81414 0.00000 0.00000 0.00001 0.00001 1.81415 A96 2.04644 0.00000 0.00000 0.00002 0.00002 2.04646 A97 1.93849 0.00000 0.00000 0.00001 0.00001 1.93850 A98 1.86810 -0.00000 0.00000 -0.00002 -0.00002 1.86808 A99 1.93729 -0.00000 0.00000 -0.00001 -0.00001 1.93728 A100 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A101 1.89844 -0.00000 0.00000 -0.00002 -0.00002 1.89843 A102 1.91778 0.00000 0.00000 0.00003 0.00003 1.91782 A103 2.04629 0.00001 0.00000 0.00004 0.00004 2.04634 A104 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A105 1.87055 -0.00000 0.00000 -0.00000 -0.00000 1.87055 A106 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A107 1.91650 0.00000 0.00000 -0.00002 -0.00002 1.91649 A108 1.90478 -0.00000 0.00000 0.00001 0.00001 1.90479 A109 1.90104 0.00000 0.00000 0.00001 0.00001 1.90105 A110 3.22425 0.00000 0.00000 -0.00003 -0.00003 3.22422 A111 3.17779 -0.00000 0.00000 -0.00004 -0.00004 3.17775 A112 2.88179 -0.00000 0.00000 -0.00009 -0.00009 2.88170 A113 3.05332 -0.00000 0.00000 0.00005 0.00005 3.05338 D1 0.10319 0.00000 0.00000 0.00019 0.00019 0.10338 D2 2.47028 0.00001 0.00000 0.00017 0.00017 2.47045 D3 -1.94801 0.00000 0.00000 0.00013 0.00013 -1.94787 D4 -0.60867 -0.00000 0.00000 -0.00053 -0.00053 -0.60920 D5 -2.99903 0.00000 0.00000 -0.00051 -0.00051 -2.99954 D6 1.41648 -0.00000 0.00000 -0.00051 -0.00051 1.41597 D7 0.67440 -0.00000 0.00000 -0.00012 -0.00012 0.67428 D8 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D45 -0.74316 0.00000 0.00000 -0.00002 -0.00002 -0.74318 D46 1.41665 0.00001 0.00000 0.00001 0.00001 1.41666 D47 -0.69115 0.00001 0.00000 -0.00006 -0.00006 -0.69121 D48 -2.84128 0.00001 0.00000 -0.00000 -0.00000 -2.84129 D49 -0.25950 -0.00000 0.00000 -0.00007 -0.00007 -0.25957 D50 2.83374 -0.00001 0.00000 0.00001 0.00001 2.83375 D51 -3.10393 0.00000 0.00000 -0.00007 -0.00007 -3.10400 D52 -0.01069 -0.00000 0.00000 0.00001 0.00001 -0.01068 D53 -2.82764 0.00000 0.00000 -0.00000 -0.00000 -2.82764 D54 0.34596 0.00000 0.00000 -0.00002 -0.00002 0.34594 D55 -0.01655 -0.00000 0.00000 -0.00000 -0.00000 -0.01656 D56 -3.12614 0.00000 0.00000 -0.00002 -0.00002 -3.12617 D57 0.03342 0.00000 0.00000 -0.00002 -0.00002 0.03340 D58 -2.94863 0.00000 0.00000 -0.00038 -0.00038 -2.94901 D59 3.12585 -0.00000 0.00000 0.00006 0.00006 3.12591 D60 0.14381 -0.00000 0.00000 -0.00030 -0.00030 0.14351 D61 2.95905 -0.00000 0.00000 -0.00013 -0.00013 2.95892 D62 -0.04310 -0.00000 0.00000 0.00002 0.00002 -0.04309 D63 -0.39052 -0.00000 0.00000 0.00028 0.00028 -0.39024 D64 2.89051 -0.00001 0.00000 0.00043 0.00043 2.89094 D65 0.96183 0.00001 0.00000 0.00000 0.00000 0.96183 D66 -2.27388 0.00000 0.00000 0.00007 0.00007 -2.27381 D67 -1.95591 0.00001 0.00000 -0.00046 -0.00046 -1.95636 D68 1.09158 0.00000 0.00000 -0.00039 -0.00039 1.09118 D69 -1.95927 0.00000 0.00000 -0.00000 -0.00000 -1.95927 D70 -0.00804 0.00000 0.00000 -0.00001 -0.00001 -0.00806 D71 1.98698 0.00000 0.00000 -0.00001 -0.00001 1.98698 D72 1.35680 0.00000 0.00000 -0.00059 -0.00059 1.35621 D73 -2.97516 0.00000 0.00000 -0.00060 -0.00060 -2.97576 D74 -0.98013 0.00000 0.00000 -0.00060 -0.00060 -0.98073 D75 -0.03500 -0.00000 0.00000 0.00005 0.00005 -0.03495 D76 -3.13846 -0.00000 0.00000 0.00008 0.00008 -3.13838 D77 2.95395 0.00000 0.00000 -0.00011 -0.00011 2.95384 D78 -0.14951 0.00000 0.00000 -0.00007 -0.00007 -0.14959 D79 0.03697 0.00000 0.00000 -0.00001 -0.00001 0.03697 D80 -3.13658 0.00000 0.00000 0.00001 0.00001 -3.13657 D81 -2.98244 0.00000 0.00000 0.00012 0.00012 -2.98232 D82 0.12719 -0.00000 0.00000 0.00014 0.00014 0.12733 D83 -3.05338 -0.00000 0.00000 -0.00021 -0.00021 -3.05359 D84 0.08802 -0.00000 0.00000 -0.00000 -0.00000 0.08802 D85 0.12258 -0.00000 0.00000 -0.00018 -0.00018 0.12239 D86 -3.01921 -0.00000 0.00000 0.00003 0.00003 -3.01918 D87 -3.09372 0.00000 0.00000 -0.00002 -0.00002 -3.09374 D88 0.02007 0.00000 0.00000 0.00003 0.00003 0.02010 D89 0.04766 0.00000 0.00000 0.00021 0.00021 0.04787 D90 -3.12173 0.00000 0.00000 0.00026 0.00026 -3.12147 D91 -2.99635 0.00000 0.00000 0.00016 0.00016 -2.99619 D92 -0.46795 0.00000 0.00000 0.00096 0.00096 -0.46699 D93 0.17186 0.00000 0.00000 0.00011 0.00011 0.17198 D94 2.70026 0.00000 0.00000 0.00091 0.00091 2.70117 D95 -0.06207 0.00000 0.00000 0.00001 0.00001 -0.06206 D96 3.05105 0.00000 0.00000 0.00007 0.00007 3.05112 D97 3.09241 -0.00000 0.00000 -0.00008 -0.00008 3.09234 D98 -0.01075 0.00000 0.00000 -0.00010 -0.00010 -0.01085 D99 0.77217 0.00001 0.00000 -0.00003 -0.00003 0.77214 D100 2.89359 0.00001 0.00000 -0.00001 -0.00001 2.89357 D101 -1.24320 0.00001 0.00000 -0.00000 -0.00000 -1.24320 D102 -1.18987 0.00000 0.00000 -0.00009 -0.00009 -1.18996 D103 0.93155 -0.00000 0.00000 -0.00007 -0.00007 0.93147 D104 3.07794 -0.00000 0.00000 -0.00006 -0.00006 3.07788 D105 2.97759 -0.00000 0.00000 -0.00013 -0.00013 2.97746 D106 -1.18418 -0.00000 0.00000 -0.00011 -0.00011 -1.18429 D107 0.96222 -0.00000 0.00000 -0.00010 -0.00010 0.96212 D108 -2.70405 0.00000 0.00000 0.00027 0.00027 -2.70378 D109 -0.61292 0.00000 0.00000 0.00024 0.00024 -0.61267 D110 1.50177 0.00000 0.00000 0.00031 0.00031 1.50208 D111 2.67987 0.00000 0.00000 0.00032 0.00032 2.68019 D112 0.32290 0.00000 0.00000 0.00028 0.00028 0.32318 D113 -1.55896 -0.00000 0.00000 0.00027 0.00027 -1.55869 D114 0.36998 0.00000 0.00000 -0.00023 -0.00023 0.36975 D115 2.44005 0.00000 0.00000 -0.00018 -0.00018 2.43987 D116 -1.82239 0.00000 0.00000 -0.00013 -0.00013 -1.82252 D117 -3.03732 -0.00000 0.00000 -0.00031 -0.00031 -3.03763 D118 -0.96724 -0.00000 0.00000 -0.00026 -0.00026 -0.96750 D119 1.05350 -0.00000 0.00000 -0.00021 -0.00021 1.05329 D120 -2.55305 0.00000 0.00000 -0.00016 -0.00016 -2.55321 D121 -0.51167 -0.00000 0.00000 -0.00011 -0.00011 -0.51178 D122 1.53906 0.00000 0.00000 -0.00008 -0.00008 1.53898 D123 -0.51963 -0.00000 0.00000 -0.00009 -0.00009 -0.51972 D124 1.52176 -0.00000 0.00000 -0.00004 -0.00004 1.52171 D125 -2.71070 0.00000 0.00000 -0.00001 -0.00001 -2.71071 D126 1.51289 0.00000 0.00000 -0.00006 -0.00006 1.51283 D127 -2.72891 -0.00000 0.00000 -0.00001 -0.00001 -2.72892 D128 -0.67819 0.00000 0.00000 0.00002 0.00002 -0.67816 D129 -2.97318 -0.00000 0.00000 0.00009 0.00009 -2.97308 D130 -0.90404 -0.00000 0.00000 0.00013 0.00013 -0.90392 D131 1.15136 -0.00000 0.00000 0.00014 0.00014 1.15150 D132 0.42822 0.00000 0.00000 0.00018 0.00018 0.42841 D133 2.49735 0.00000 0.00000 0.00022 0.00022 2.49757 D134 -1.73043 0.00000 0.00000 0.00023 0.00023 -1.73020 D135 -3.02807 -0.00000 0.00000 -0.00005 -0.00005 -3.02812 D136 -1.00717 -0.00000 0.00000 -0.00003 -0.00003 -1.00720 D137 1.03507 -0.00000 0.00000 -0.00003 -0.00003 1.03504 D138 0.20179 -0.00000 0.00000 -0.00010 -0.00010 0.20169 D139 2.22269 -0.00000 0.00000 -0.00009 -0.00009 2.22260 D140 -2.01825 -0.00000 0.00000 -0.00008 -0.00008 -2.01834 D141 -1.37243 0.00000 0.00000 -0.00024 -0.00024 -1.37267 D142 0.60362 -0.00000 0.00000 -0.00030 -0.00030 0.60331 D143 2.99309 -0.00000 0.00000 -0.00024 -0.00024 2.99284 D144 1.21761 -0.00000 0.00000 -0.00057 -0.00057 1.21704 D145 -2.98958 -0.00000 0.00000 -0.00057 -0.00057 -2.99015 D146 -0.89683 -0.00000 0.00000 -0.00055 -0.00055 -0.89738 D147 0.83612 0.00000 0.00000 0.00015 0.00015 0.83627 D148 2.92671 -0.00000 0.00000 0.00012 0.00012 2.92684 D149 -1.28276 0.00000 0.00000 0.00014 0.00014 -1.28263 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001954 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-3.305847D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.523 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6814 -DE/DX = 0.0 ! ! R4 R(1,55) 1.6587 -DE/DX = 0.0 ! ! R5 R(4,5) 1.431 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5239 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0988 -DE/DX = 0.0 ! ! R10 R(8,10) 1.4734 -DE/DX = 0.0 ! ! R11 R(8,28) 1.5307 -DE/DX = 0.0 ! ! R12 R(10,11) 1.408 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5154 -DE/DX = 0.0 ! ! R15 R(11,30) 1.5265 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3574 -DE/DX = 0.0 ! ! R17 R(13,27) 1.3807 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0823 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3239 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R21 R(16,34) 2.0585 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4229 -DE/DX = 0.0 ! ! R23 R(17,27) 1.3953 -DE/DX = 0.0 ! ! R24 R(18,19) 1.2358 -DE/DX = 0.0 ! ! R25 R(18,20) 1.4156 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0144 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3809 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3651 -DE/DX = 0.0 ! ! R29 R(22,26) 1.3154 -DE/DX = 0.0 ! ! R30 R(23,24) 1.0113 -DE/DX = 0.0 ! ! R31 R(23,25) 1.0102 -DE/DX = 0.0 ! ! R32 R(26,27) 1.351 -DE/DX = 0.0 ! ! R33 R(28,29) 1.0876 -DE/DX = 0.0 ! ! R34 R(28,30) 1.5378 -DE/DX = 0.0 ! ! R35 R(28,33) 1.3964 -DE/DX = 0.0 ! ! R36 R(30,31) 1.0911 -DE/DX = 0.0 ! ! R37 R(30,32) 1.0962 -DE/DX = 0.0 ! ! R38 R(33,47) 1.7017 -DE/DX = 0.0 ! ! R39 R(34,35) 2.0735 -DE/DX = 0.0 ! ! R40 R(34,36) 2.1167 -DE/DX = 0.0 ! ! R41 R(34,37) 2.0914 -DE/DX = 0.0 ! ! R42 R(35,44) 1.0584 -DE/DX = 0.0 ! ! R43 R(35,45) 1.0222 -DE/DX = 0.0 ! ! R44 R(35,46) 1.0355 -DE/DX = 0.0 ! ! R45 R(36,41) 1.0197 -DE/DX = 0.0 ! ! R46 R(36,42) 1.0348 -DE/DX = 0.0 ! ! R47 R(36,43) 1.021 -DE/DX = 0.0 ! ! R48 R(37,38) 1.0197 -DE/DX = 0.0 ! ! R49 R(37,39) 1.059 -DE/DX = 0.0 ! ! R50 R(37,40) 1.021 -DE/DX = 0.0 ! ! R51 R(47,48) 1.4864 -DE/DX = 0.0 ! ! R52 R(47,49) 1.5233 -DE/DX = 0.0 ! ! R53 R(47,50) 1.6485 -DE/DX = 0.0 ! ! R54 R(50,51) 1.426 -DE/DX = 0.0 ! ! R55 R(51,52) 1.0984 -DE/DX = 0.0 ! ! R56 R(51,53) 1.0947 -DE/DX = 0.0 ! ! R57 R(51,54) 1.0943 -DE/DX = 0.0 ! ! R58 R(55,56) 1.4299 -DE/DX = 0.0 ! ! R59 R(56,57) 1.0939 -DE/DX = 0.0 ! ! R60 R(56,58) 1.0942 -DE/DX = 0.0 ! ! R61 R(56,59) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.7785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8828 -DE/DX = 0.0 ! ! A3 A(2,1,55) 111.8614 -DE/DX = 0.0 ! ! A4 A(3,1,4) 103.9416 -DE/DX = 0.0 ! ! A5 A(3,1,55) 103.7425 -DE/DX = 0.0 ! ! A6 A(4,1,55) 99.5254 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.2615 -DE/DX = 0.0 ! ! A8 A(4,5,6) 110.534 -DE/DX = 0.0 ! ! A9 A(4,5,7) 109.7127 -DE/DX = 0.0 ! ! A10 A(4,5,8) 110.7647 -DE/DX = 0.0 ! ! A11 A(6,5,7) 108.0253 -DE/DX = 0.0 ! ! A12 A(6,5,8) 110.4948 -DE/DX = 0.0 ! ! A13 A(7,5,8) 107.2101 -DE/DX = 0.0 ! ! A14 A(5,8,9) 107.3455 -DE/DX = 0.0 ! ! A15 A(5,8,10) 111.269 -DE/DX = 0.0 ! ! A16 A(5,8,28) 117.1638 -DE/DX = 0.0 ! ! A17 A(9,8,10) 107.7683 -DE/DX = 0.0 ! ! A18 A(9,8,28) 110.6777 -DE/DX = 0.0 ! ! A19 A(10,8,28) 102.2733 -DE/DX = 0.0 ! ! A20 A(8,10,11) 110.3273 -DE/DX = 0.0 ! ! A21 A(10,11,12) 110.1452 -DE/DX = 0.0 ! ! A22 A(10,11,13) 108.3703 -DE/DX = 0.0 ! ! A23 A(10,11,30) 106.4465 -DE/DX = 0.0 ! ! A24 A(12,11,13) 106.5237 -DE/DX = 0.0 ! ! A25 A(12,11,30) 116.6312 -DE/DX = 0.0 ! ! A26 A(13,11,30) 108.494 -DE/DX = 0.0 ! ! A27 A(11,13,14) 121.0639 -DE/DX = 0.0 ! ! A28 A(11,13,27) 129.3877 -DE/DX = 0.0 ! ! A29 A(14,13,27) 106.8304 -DE/DX = 0.0 ! ! A30 A(13,14,15) 123.1606 -DE/DX = 0.0 ! ! A31 A(13,14,16) 112.2012 -DE/DX = 0.0 ! ! A32 A(15,14,16) 124.5754 -DE/DX = 0.0 ! ! A33 A(14,16,17) 105.9678 -DE/DX = 0.0 ! ! A34 A(14,16,34) 116.5821 -DE/DX = 0.0 ! ! A35 A(17,16,34) 136.537 -DE/DX = 0.0 ! ! A36 A(16,17,18) 130.6469 -DE/DX = 0.0 ! ! A37 A(16,17,27) 108.8071 -DE/DX = 0.0 ! ! A38 A(18,17,27) 120.0824 -DE/DX = 0.0 ! ! A39 A(17,18,19) 129.1755 -DE/DX = 0.0 ! ! A40 A(17,18,20) 110.1224 -DE/DX = 0.0 ! ! A41 A(19,18,20) 120.6668 -DE/DX = 0.0 ! ! A42 A(18,20,21) 114.4228 -DE/DX = 0.0 ! ! A43 A(18,20,22) 125.3221 -DE/DX = 0.0 ! ! A44 A(21,20,22) 120.2551 -DE/DX = 0.0 ! ! A45 A(20,22,23) 116.9523 -DE/DX = 0.0 ! ! A46 A(20,22,26) 123.5314 -DE/DX = 0.0 ! ! A47 A(23,22,26) 119.4974 -DE/DX = 0.0 ! ! A48 A(22,23,24) 114.6105 -DE/DX = 0.0 ! ! A49 A(22,23,25) 120.0553 -DE/DX = 0.0 ! ! A50 A(24,23,25) 115.807 -DE/DX = 0.0 ! ! A51 A(22,26,27) 113.4773 -DE/DX = 0.0 ! ! A52 A(13,27,17) 106.1357 -DE/DX = 0.0 ! ! A53 A(13,27,26) 126.9675 -DE/DX = 0.0 ! ! A54 A(17,27,26) 126.8687 -DE/DX = 0.0 ! ! A55 A(8,28,29) 107.3165 -DE/DX = 0.0 ! ! A56 A(8,28,30) 101.2756 -DE/DX = 0.0 ! ! A57 A(8,28,33) 115.4153 -DE/DX = 0.0 ! ! A58 A(29,28,30) 107.5527 -DE/DX = 0.0 ! ! A59 A(29,28,33) 107.6628 -DE/DX = 0.0 ! ! A60 A(30,28,33) 117.006 -DE/DX = 0.0 ! ! A61 A(11,30,28) 99.0131 -DE/DX = 0.0 ! ! A62 A(11,30,31) 114.3694 -DE/DX = 0.0 ! ! A63 A(11,30,32) 109.9878 -DE/DX = 0.0 ! ! A64 A(28,30,31) 113.3063 -DE/DX = 0.0 ! ! A65 A(28,30,32) 110.7246 -DE/DX = 0.0 ! ! A66 A(31,30,32) 109.1214 -DE/DX = 0.0 ! ! A67 A(28,33,47) 114.2597 -DE/DX = 0.0 ! ! A68 A(16,34,35) 92.7924 -DE/DX = 0.0 ! ! A69 A(16,34,36) 86.511 -DE/DX = 0.0 ! ! A70 A(35,34,37) 83.8481 -DE/DX = 0.0 ! ! A71 A(36,34,37) 98.2234 -DE/DX = 0.0 ! ! A72 A(34,35,44) 119.566 -DE/DX = 0.0 ! ! A73 A(34,35,45) 109.5137 -DE/DX = 0.0 ! ! A74 A(34,35,46) 106.4914 -DE/DX = 0.0 ! ! A75 A(44,35,45) 103.1642 -DE/DX = 0.0 ! ! A76 A(44,35,46) 110.2133 -DE/DX = 0.0 ! ! A77 A(45,35,46) 107.3552 -DE/DX = 0.0 ! ! A78 A(34,36,41) 115.2066 -DE/DX = 0.0 ! ! A79 A(34,36,42) 104.6819 -DE/DX = 0.0 ! ! A80 A(34,36,43) 111.9024 -DE/DX = 0.0 ! ! A81 A(41,36,42) 108.0842 -DE/DX = 0.0 ! ! A82 A(41,36,43) 107.8578 -DE/DX = 0.0 ! ! A83 A(42,36,43) 108.8799 -DE/DX = 0.0 ! ! A84 A(34,37,38) 115.591 -DE/DX = 0.0 ! ! A85 A(34,37,39) 99.1887 -DE/DX = 0.0 ! ! A86 A(34,37,40) 116.1705 -DE/DX = 0.0 ! ! A87 A(38,37,39) 108.5649 -DE/DX = 0.0 ! ! A88 A(38,37,40) 107.3892 -DE/DX = 0.0 ! ! A89 A(39,37,40) 109.3877 -DE/DX = 0.0 ! ! A90 A(33,47,48) 107.1613 -DE/DX = 0.0 ! ! A91 A(33,47,49) 106.5148 -DE/DX = 0.0 ! ! A92 A(33,47,50) 99.7714 -DE/DX = 0.0 ! ! A93 A(48,47,49) 124.3609 -DE/DX = 0.0 ! ! A94 A(48,47,50) 112.2908 -DE/DX = 0.0 ! ! A95 A(49,47,50) 103.9431 -DE/DX = 0.0 ! ! A96 A(47,50,51) 117.2536 -DE/DX = 0.0 ! ! A97 A(50,51,52) 111.0679 -DE/DX = 0.0 ! ! A98 A(50,51,53) 107.0328 -DE/DX = 0.0 ! ! A99 A(50,51,54) 110.9982 -DE/DX = 0.0 ! ! A100 A(52,51,53) 109.058 -DE/DX = 0.0 ! ! A101 A(52,51,54) 108.7718 -DE/DX = 0.0 ! ! A102 A(53,51,54) 109.8828 -DE/DX = 0.0 ! ! A103 A(1,55,56) 117.2465 -DE/DX = 0.0 ! ! A104 A(55,56,57) 110.7876 -DE/DX = 0.0 ! ! A105 A(55,56,58) 107.1747 -DE/DX = 0.0 ! ! A106 A(55,56,59) 110.9756 -DE/DX = 0.0 ! ! A107 A(57,56,58) 109.8065 -DE/DX = 0.0 ! ! A108 A(57,56,59) 109.1364 -DE/DX = 0.0 ! ! A109 A(58,56,59) 108.9219 -DE/DX = 0.0 ! ! A110 L(16,34,37,36,-1) 184.7344 -DE/DX = 0.0 ! ! A111 L(35,34,36,37,-1) 182.0715 -DE/DX = 0.0 ! ! A112 L(16,34,37,36,-2) 165.1092 -DE/DX = 0.0 ! ! A113 L(35,34,36,37,-2) 174.9457 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 5.9234 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) 141.5463 -DE/DX = 0.0 ! ! D3 D(55,1,4,5) -111.605 -DE/DX = 0.0 ! ! D4 D(2,1,55,56) -34.9044 -DE/DX = 0.0 ! ! D5 D(3,1,55,56) -171.861 -DE/DX = 0.0 ! ! D6 D(4,1,55,56) 81.129 -DE/DX = 0.0 ! ! D7 D(1,4,5,6) 38.6336 -DE/DX = 0.0 ! ! D8 D(1,4,5,7) -80.3925 -DE/DX = 0.0 ! ! D9 D(1,4,5,8) 161.4445 -DE/DX = 0.0 ! ! D10 D(4,5,8,9) 175.1739 -DE/DX = 0.0 ! ! D11 D(4,5,8,10) -67.1381 -DE/DX = 0.0 ! ! D12 D(4,5,8,28) 49.9997 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) -61.9925 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 55.6955 -DE/DX = 0.0 ! ! D15 D(6,5,8,28) 172.8333 -DE/DX = 0.0 ! ! D16 D(7,5,8,9) 55.4984 -DE/DX = 0.0 ! ! D17 D(7,5,8,10) 173.1864 -DE/DX = 0.0 ! ! D18 D(7,5,8,28) -69.6758 -DE/DX = 0.0 ! ! D19 D(5,8,10,11) 142.5107 -DE/DX = 0.0 ! ! D20 D(9,8,10,11) -100.0577 -DE/DX = 0.0 ! ! D21 D(28,8,10,11) 16.6337 -DE/DX = 0.0 ! ! D22 D(5,8,28,29) -47.4323 -DE/DX = 0.0 ! ! D23 D(5,8,28,30) -160.0314 -DE/DX = 0.0 ! ! D24 D(5,8,28,33) 72.5691 -DE/DX = 0.0 ! ! D25 D(9,8,28,29) -170.9251 -DE/DX = 0.0 ! ! D26 D(9,8,28,30) 76.4758 -DE/DX = 0.0 ! ! D27 D(9,8,28,33) -50.9237 -DE/DX = 0.0 ! ! D28 D(10,8,28,29) 74.4977 -DE/DX = 0.0 ! ! D29 D(10,8,28,30) -38.1014 -DE/DX = 0.0 ! ! D30 D(10,8,28,33) -165.5009 -DE/DX = 0.0 ! ! D31 D(8,10,11,12) 139.4211 -DE/DX = 0.0 ! ! D32 D(8,10,11,13) -104.4091 -DE/DX = 0.0 ! ! D33 D(8,10,11,30) 12.112 -DE/DX = 0.0 ! ! D34 D(10,11,13,14) 27.681 -DE/DX = 0.0 ! ! D35 D(10,11,13,27) -173.5807 -DE/DX = 0.0 ! ! D36 D(12,11,13,14) 146.1734 -DE/DX = 0.0 ! ! D37 D(12,11,13,27) -55.0883 -DE/DX = 0.0 ! ! D38 D(30,11,13,14) -87.5103 -DE/DX = 0.0 ! ! D39 D(30,11,13,27) 71.228 -DE/DX = 0.0 ! ! D40 D(10,11,30,28) -35.2696 -DE/DX = 0.0 ! ! D41 D(10,11,30,31) -156.0418 -DE/DX = 0.0 ! ! D42 D(10,11,30,32) 80.768 -DE/DX = 0.0 ! ! D43 D(12,11,30,28) -158.6184 -DE/DX = 0.0 ! ! D44 D(12,11,30,31) 80.6094 -DE/DX = 0.0 ! ! D45 D(12,11,30,32) -42.5808 -DE/DX = 0.0 ! ! D46 D(13,11,30,28) 81.1687 -DE/DX = 0.0 ! ! D47 D(13,11,30,31) -39.6035 -DE/DX = 0.0 ! ! D48 D(13,11,30,32) -162.7937 -DE/DX = 0.0 ! ! D49 D(11,13,14,15) -14.8723 -DE/DX = 0.0 ! ! D50 D(11,13,14,16) 162.362 -DE/DX = 0.0 ! ! D51 D(27,13,14,15) -177.8463 -DE/DX = 0.0 ! ! D52 D(27,13,14,16) -0.612 -DE/DX = 0.0 ! ! D53 D(11,13,27,17) -162.0118 -DE/DX = 0.0 ! ! D54 D(11,13,27,26) 19.8207 -DE/DX = 0.0 ! ! D55 D(14,13,27,17) -0.9486 -DE/DX = 0.0 ! ! D56 D(14,13,27,26) -179.1161 -DE/DX = 0.0 ! ! D57 D(13,14,16,17) 1.9135 -DE/DX = 0.0 ! ! D58 D(13,14,16,34) -168.9658 -DE/DX = 0.0 ! ! D59 D(15,14,16,17) 179.1015 -DE/DX = 0.0 ! ! D60 D(15,14,16,34) 8.2223 -DE/DX = 0.0 ! ! D61 D(14,16,17,18) 169.5338 -DE/DX = 0.0 ! ! D62 D(14,16,17,27) -2.4686 -DE/DX = 0.0 ! ! D63 D(34,16,17,18) -22.3589 -DE/DX = 0.0 ! ! D64 D(34,16,17,27) 165.6387 -DE/DX = 0.0 ! ! D65 D(14,16,34,35) 55.1088 -DE/DX = 0.0 ! ! D66 D(14,16,34,36) -130.2797 -DE/DX = 0.0 ! ! D67 D(17,16,34,35) -112.0913 -DE/DX = 0.0 ! ! D68 D(17,16,34,36) 62.5202 -DE/DX = 0.0 ! ! D69 D(14,16,37,38) -112.2581 -DE/DX = 0.0 ! ! D70 D(14,16,37,39) -0.4617 -DE/DX = 0.0 ! ! D71 D(14,16,37,40) 113.8455 -DE/DX = 0.0 ! ! D72 D(17,16,37,38) 77.705 -DE/DX = 0.0 ! ! D73 D(17,16,37,39) -170.4986 -DE/DX = 0.0 ! ! D74 D(17,16,37,40) -56.1915 -DE/DX = 0.0 ! ! D75 D(16,17,18,19) -2.0026 -DE/DX = 0.0 ! ! D76 D(16,17,18,20) -179.8159 -DE/DX = 0.0 ! ! D77 D(27,17,18,19) 169.2427 -DE/DX = 0.0 ! ! D78 D(27,17,18,20) -8.5706 -DE/DX = 0.0 ! ! D79 D(16,17,27,13) 2.1181 -DE/DX = 0.0 ! ! D80 D(16,17,27,26) -179.7121 -DE/DX = 0.0 ! ! D81 D(18,17,27,13) -170.8746 -DE/DX = 0.0 ! ! D82 D(18,17,27,26) 7.2953 -DE/DX = 0.0 ! ! D83 D(17,18,20,21) -174.958 -DE/DX = 0.0 ! ! D84 D(17,18,20,22) 5.043 -DE/DX = 0.0 ! ! D85 D(19,18,20,21) 7.0127 -DE/DX = 0.0 ! ! D86 D(19,18,20,22) -172.9863 -DE/DX = 0.0 ! ! D87 D(18,20,22,23) -177.2582 -DE/DX = 0.0 ! ! D88 D(18,20,22,26) 1.1519 -DE/DX = 0.0 ! ! D89 D(21,20,22,23) 2.7428 -DE/DX = 0.0 ! ! D90 D(21,20,22,26) -178.847 -DE/DX = 0.0 ! ! D91 D(20,22,23,24) -171.669 -DE/DX = 0.0 ! ! D92 D(20,22,23,25) -26.7568 -DE/DX = 0.0 ! ! D93 D(26,22,23,24) 9.8536 -DE/DX = 0.0 ! ! D94 D(26,22,23,25) 154.7658 -DE/DX = 0.0 ! ! D95 D(20,22,26,27) -3.5556 -DE/DX = 0.0 ! ! D96 D(23,22,26,27) 174.8162 -DE/DX = 0.0 ! ! D97 D(22,26,27,13) 177.1778 -DE/DX = 0.0 ! ! D98 D(22,26,27,17) -0.6217 -DE/DX = 0.0 ! ! D99 D(8,28,30,11) 44.2405 -DE/DX = 0.0 ! ! D100 D(8,28,30,31) 165.7895 -DE/DX = 0.0 ! ! D101 D(8,28,30,32) -71.2304 -DE/DX = 0.0 ! ! D102 D(29,28,30,11) -68.1796 -DE/DX = 0.0 ! ! D103 D(29,28,30,31) 53.3694 -DE/DX = 0.0 ! ! D104 D(29,28,30,32) 176.3495 -DE/DX = 0.0 ! ! D105 D(33,28,30,11) 170.5961 -DE/DX = 0.0 ! ! D106 D(33,28,30,31) -67.8549 -DE/DX = 0.0 ! ! D107 D(33,28,30,32) 55.1252 -DE/DX = 0.0 ! ! D108 D(8,28,33,47) -154.9154 -DE/DX = 0.0 ! ! D109 D(29,28,33,47) -35.1037 -DE/DX = 0.0 ! ! D110 D(30,28,33,47) 86.0629 -DE/DX = 0.0 ! ! D111 D(28,33,47,48) 153.5635 -DE/DX = 0.0 ! ! D112 D(28,33,47,49) 18.517 -DE/DX = 0.0 ! ! D113 D(28,33,47,50) -89.3066 -DE/DX = 0.0 ! ! D114 D(16,34,35,44) 21.1849 -DE/DX = 0.0 ! ! D115 D(16,34,35,45) 139.7943 -DE/DX = 0.0 ! ! D116 D(16,34,35,46) -104.4226 -DE/DX = 0.0 ! ! D117 D(37,34,35,44) -174.0433 -DE/DX = 0.0 ! ! D118 D(37,34,35,45) -55.4339 -DE/DX = 0.0 ! ! D119 D(37,34,35,46) 60.3492 -DE/DX = 0.0 ! ! D120 D(44,35,36,41) -146.288 -DE/DX = 0.0 ! ! D121 D(44,35,36,42) -29.3228 -DE/DX = 0.0 ! ! D122 D(44,35,36,43) 88.1771 -DE/DX = 0.0 ! ! D123 D(45,35,36,41) -29.7776 -DE/DX = 0.0 ! ! D124 D(45,35,36,42) 87.1877 -DE/DX = 0.0 ! ! D125 D(45,35,36,43) -155.3125 -DE/DX = 0.0 ! ! D126 D(46,35,36,41) 86.679 -DE/DX = 0.0 ! ! D127 D(46,35,36,42) -156.3558 -DE/DX = 0.0 ! ! D128 D(46,35,36,43) -38.8559 -DE/DX = 0.0 ! ! D129 D(16,34,36,41) -170.3449 -DE/DX = 0.0 ! ! D130 D(16,34,36,42) -51.7906 -DE/DX = 0.0 ! ! D131 D(16,34,36,43) 65.9759 -DE/DX = 0.0 ! ! D132 D(37,34,36,41) 24.5458 -DE/DX = 0.0 ! ! D133 D(37,34,36,42) 143.1001 -DE/DX = 0.0 ! ! D134 D(37,34,36,43) -99.1333 -DE/DX = 0.0 ! ! D135 D(35,34,37,38) -173.4983 -DE/DX = 0.0 ! ! D136 D(35,34,37,39) -57.7086 -DE/DX = 0.0 ! ! D137 D(35,34,37,40) 59.3035 -DE/DX = 0.0 ! ! D138 D(36,34,37,38) 11.556 -DE/DX = 0.0 ! ! D139 D(36,34,37,39) 127.3458 -DE/DX = 0.0 ! ! D140 D(36,34,37,40) -115.6422 -DE/DX = 0.0 ! ! D141 D(33,47,50,51) -78.6481 -DE/DX = 0.0 ! ! D142 D(48,47,50,51) 34.5672 -DE/DX = 0.0 ! ! D143 D(49,47,50,51) 171.4774 -DE/DX = 0.0 ! ! D144 D(47,50,51,52) 69.7313 -DE/DX = 0.0 ! ! D145 D(47,50,51,53) -171.3228 -DE/DX = 0.0 ! ! D146 D(47,50,51,54) -51.4161 -DE/DX = 0.0 ! ! D147 D(1,55,56,57) 47.9147 -DE/DX = 0.0 ! ! D148 D(1,55,56,58) 167.6954 -DE/DX = 0.0 ! ! D149 D(1,55,56,59) -73.489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 8 21:00:55 2025, MaxMem= 4026531840 cpu: 0.8 elap: 0.1 (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 0.837024D+01 0.212750D+02 0.709659D+02 x -0.835591D+01 -0.212386D+02 -0.708444D+02 y 0.378655D-02 0.962446D-02 0.321037D-01 z 0.489497D+00 0.124418D+01 0.415012D+01 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 0.284257D+03 0.421225D+02 0.468676D+02 aniso 0.917380D+02 0.135942D+02 0.151256D+02 xx 0.293263D+03 0.434571D+02 0.483525D+02 yx -0.130228D+02 -0.192978D+01 -0.214717D+01 yy 0.316956D+03 0.469680D+02 0.522590D+02 zx -0.343857D+02 -0.509544D+01 -0.566944D+01 zy -0.290953D+01 -0.431148D+00 -0.479717D+00 zz 0.242551D+03 0.359424D+02 0.399913D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.72693135 26.76075753 -38.04361475 8 -2.74459489 26.25288103 -39.93251504 8 1.86753672 25.51510196 -38.03769072 8 -0.08298173 29.87113281 -37.96008388 6 -1.52390618 31.68170861 -39.35938567 1 -3.53149937 31.18557529 -39.33590849 1 -0.89181845 31.70356834 -41.33264655 6 -1.12818198 34.33362365 -38.30854900 1 -2.14253756 35.65040378 -39.55302011 8 -2.20610351 34.57856382 -35.75311453 6 -0.64877168 36.11234819 -34.23605145 1 -1.80268057 37.36388432 -33.07095413 7 0.79827646 34.42402975 -32.43144685 6 1.34548566 31.99378344 -33.04343704 1 0.44233319 30.99764005 -34.58444638 7 3.17003706 31.04767195 -31.61704718 6 3.80628861 32.93161669 -29.91982331 6 5.36189549 32.86202037 -27.72773004 8 6.48324740 31.05038897 -26.77143559 7 5.44612419 35.27787200 -26.58194251 1 6.64462164 35.40685486 -25.09146564 6 4.06237623 37.35632341 -27.34003410 7 4.47552233 39.56293198 -26.06901268 1 3.25938990 40.97136657 -26.50408703 1 5.09010357 39.52454071 -24.26210106 7 2.44507509 37.31519699 -29.22726340 6 2.36862533 35.07669503 -30.45265379 6 1.60203705 35.20229109 -37.91007571 1 2.58905124 33.68813816 -36.93185177 6 1.23600675 37.37639523 -36.01666870 1 2.99005221 37.97523151 -35.11321297 1 0.35479885 39.00967130 -36.93719620 8 2.95072538 35.74558969 -40.11217047 78 4.66459707 27.63567660 -32.73808358 7 5.52906920 28.97321989 -36.31819202 7 4.10550447 26.42878424 -28.96573671 7 5.24621270 24.09066294 -34.38548467 1 4.82247553 22.57601435 -33.27233336 1 3.89516241 24.19707787 -35.85791612 1 6.99411610 23.77983332 -35.14124702 1 4.90538074 24.73349420 -28.51936246 1 4.95734717 27.80844824 -27.87272657 1 2.23310656 26.33811937 -28.50904719 1 5.70697768 30.94251743 -36.61950554 1 7.25000105 28.28722244 -36.86511147 1 4.18925804 28.22189070 -37.53036761 15 6.13957536 35.46059680 -39.81268123 8 7.16290767 34.87798831 -42.36288818 8 6.60096493 33.85180056 -37.47060842 8 6.84422012 38.35094489 -38.88863340 6 6.93525371 40.26455451 -40.78370918 1 5.03709758 40.68592494 -41.51037918 1 7.70995207 41.96325013 -39.89288017 1 8.13929867 39.68710300 -42.36270261 8 -1.75034840 26.36389817 -35.10745524 6 -4.31349358 27.04353041 -34.58844273 1 -5.58571403 26.24826263 -36.01046042 1 -4.78190307 26.28099429 -32.72435076 1 -4.54187278 29.10697645 -34.54863829 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.837024D+01 0.212750D+02 0.709659D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.837024D+01 0.212750D+02 0.709659D+02 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 0.284257D+03 0.421225D+02 0.468676D+02 aniso 0.917380D+02 0.135942D+02 0.151256D+02 xx 0.238706D+03 0.353726D+02 0.393574D+02 yx -0.364686D+01 -0.540409D+00 -0.601286D+00 yy 0.316947D+03 0.469668D+02 0.522576D+02 zx 0.311938D+02 0.462244D+01 0.514316D+01 zy 0.128260D+02 0.190062D+01 0.211473D+01 zz 0.297116D+03 0.440280D+02 0.489878D+02 ---------------------------------------------------------------------- 1\1\GINC-QCEXNOD57\Freq\RB3LYP\Gen\C12H26N8O10P2Pt1\ROOT\08-Dec-2025\0 \\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\ ethyl anti\\0,1\P,20.0809030694,14.1519088851,-1.5677435061\O,21.01620 05699,13.8822445405,-2.6919510829\O,20.1577825357,13.4933236627,-0.196 6784566\O,20.0574064573,15.7980136681,-1.2257228815\C,20.7524346444,16 .7554686237,-2.0306592474\H,20.6777919347,16.4924785821,-3.0903681896\ H,21.8144180782,16.7667066256,-1.7578162405\C,20.2101526864,18.1591422 627,-1.7897244625\H,20.8364776457,18.8554252341,-2.3644069634\O,18.826 8866921,18.2891273715,-2.2801363359\C,18.0740060741,19.101485733,-1.41 08615674\H,17.4230912785,19.7637883892,-1.9846825573\N,17.1650850746,1 8.2088249784,-0.5901767595\C,17.5047676698,16.9227713045,-0.3194589672 \H,18.2906644849,16.3950622092,-0.8440191884\N,16.8074967841,16.422864 1711,0.6887679179\C,15.9310170268,17.4203545486,1.0769537646\C,14.8211 218129,17.3844017553,1.9665910096\O,14.3502318201,16.4262099958,2.5889 969982\N,14.2189869638,18.6631084468,2.0459665127\H,13.468729172,18.73 19906203,2.7251928506\C,14.57711199,19.7624834547,1.2910140017\N,13.91 89513087,20.9305677447,1.5480728464\H,14.1114714061,21.675500361,0.891 8235145\H,12.9834219968,20.9108232824,1.9286655348\N,15.5240220254,19. 7399033587,0.3782464462\C,16.1684895699,18.5550287578,0.3004744412\C,2 0.0843379777,18.6195330018,-0.3353041376\H,19.5977731165,17.8187349572 ,0.2167424895\C,19.0732684636,19.7703897647,-0.4705934845\H,18.6504156 629,20.0878925229,0.4838342527\H,19.5326551897,20.6342627507,-0.964988 674\O,21.2895019742,18.9068115269,0.3088920807\Pt,17.4451896967,14.617 3834047,1.4444259163\N,19.3635134695,15.3245188317,1.7899895587\N,15.4 347918201,13.979500432,1.2661034165\N,18.3326634287,12.7411802709,1.70 15440681\H,17.7311620848,11.9398337164,1.512506629\H,19.0687204778,12. 7968350959,0.9422305073\H,18.7859327833,12.5769100671,2.6015977549\H,1 5.2233557966,13.0826792014,1.7028748511\H,14.8840589325,14.7100410226, 1.7496022914\H,15.135570777,13.9312092412,0.2911236649\H,19.5286391173 ,16.3665940468,1.8741774806\H,19.7055376905,14.961762305,2.6823477261\ H,19.9622389224,14.9263399405,1.0448726766\P,21.2299103581,18.75679147 54,2.0028070163\O,22.6086492043,18.4481089509,2.4646235694\O,20.006575 3055,17.9061181768,2.3194102728\O,20.764221228,20.2866778228,2.4029549 655\C,21.7685849792,21.2988831221,2.3919411849\H,22.093817511,21.52126 01848,1.3666105757\H,21.3223432853,22.1981821243,2.8283537107\H,22.639 8530315,20.9932028485,2.9792775916\O,18.4980527266,13.9423718194,-2.01 74264358\C,18.1447057919,14.3015631897,-3.355564003\H,18.8563666352,13 .8800980309,-4.0714580179\H,17.1452912509,13.898387022,-3.5451415512\H ,18.1170765385,15.3934495647,-3.4754723796\\Version=ES64L-G16RevA.03\H F=-2465.5203494\RMSD=5.414e-09\RMSF=6.212e-06\ZeroPoint=0.4617837\Ther mal=0.4969561\Dipole=-8.3559143,0.0037866,0.4894965\DipoleDeriv=2.0045 147,-0.1141525,0.2701515,-0.0026891,2.4865726,0.1082701,-0.2304901,0.2 655992,2.3453925,-0.8653523,0.153112,0.1258715,0.0803505,-0.8211765,-0 .0984826,0.2687052,-0.2096576,-0.9317852,-0.8064394,0.0524334,0.176287 6,0.0288907,-0.9720482,0.1975313,0.2590079,0.1801368,-1.5802249,-0.767 1029,-0.0840985,0.239617,-0.1670615,-1.7841984,-0.1448403,0.2698979,0. 0097261,-0.7001728,0.389626,0.289608,-0.1191483,0.2839464,0.6724906,-0 .0809654,-0.1708081,-0.3170906,0.3422045,0.0414352,-0.0448233,-0.02911 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065632,0.0329509,0.0067651,-0.0120509,0.0368512,-0.1489615,0.0609568,- 0.0379039,0.0111222,-0.0163457\Polar=293.262775,-13.0228109,316.955895 5,-34.3857109,-2.9095296,242.5510599\Quadrupole=-391.1284485,215.99394 45,175.134504,-271.3393212,1.5710774,-8.4159926\PG=Unknown\NImag=0\\0. 58839175,-0.05403946,0.44059756,-0.20672170,-0.06931236,0.92985852,-0. 27039711,0.05929838,0.24394513,0.28112899,0.06024637,-0.08359130,-0.06 881854,-0.06868834,0.07339115,0.24440856,-0.06923535,-0.36285609,-0.27 094438,0.08089474,0.37364045,-0.06909346,0.00989131,-0.00992536,0.0103 1640,-0.00641657,0.02004742,0.07469133,0.00644539,-0.13346161,0.154182 03,0.00316576,0.01203364,-0.00140803,-0.00960703,0.15166517,-0.0028767 1,0.14151619,-0.37877996,-0.00082719,0.01498181,-0.01961560,0.00885315 ,-0.17730696,0.43148822,-0.05145925,-0.00558611,0.01256129,0.00713326, 0.01694953,0.00939306,0.01014677,-0.00538988,0.00082347,0.16206568,0.0 1346772,-0.14384359,-0.03368650,0.00456795,-0.01609011,-0.01167077,-0. 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